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List of which calculations are completed at CID /6-31G

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 H3+ hydrogen trimer cation 1A1'D3h
7 He Helium atom 1SKh
8 He Helium atom   
9 He- Helium atom anion 2SKh
10 He+ Helium atom cation 2SKh
11 HeH+ Helium hydride cation 1ΣC∞v
12 He2+ helium diatomic cation 2ΣuD∞h
13 Li Lithium atom 2SKh
14 Li- Lithium atom anion 1SKh
15 Li+ Lithium atom cation 1SKh
16 Na Sodium atom 2SKh
17 Na- Sodium atom anion 1SKh
18 Na+ Sodium atom cation 1SKh
19 K Potassium atom 2SKh
20 K- Potassium atom anion 1SKh
21 K+ Potassium atom cation 1SKh
22 Cu Copper atom 2SKh
23 Cu- Copper atom anion 1SKh
24 Cu+ Copper atom cation 1SKh
25 LiH Lithium Hydride 1ΣC∞v
26 LiH- lithium hydride anion 2ΣC∞v
27 LiH+ lithium hydride cation 2ΣC∞v
28 NaH sodium hydride 1ΣC∞v
29 NaH- sodium hydride anion 2ΣC∞v
30 NaH+ sodium hydride cation 2ΣC∞v
31 KH Potassium hydride 1ΣC∞v
32 KH+ Potassium hydrogen cation 2ΣC∞v
33 CuH Copper monohydride 1ΣC∞v
34 Be Beryllium atom 1SKh
35 Be- Beryllium atom anion 2PKh
36 Be+ Beryllium atom cation 2SKh
37 Mg Magnesium atom 1SKh
38 Mg- Magnesium atom anion 2PKh
39 Mg+ Magnesium atom cation 2SKh
40 Ca- Calcium atom anion 2DKh
41 Ca+ Calcium atom cation 2SKh
42 Zn Zinc atom 1SKh
43 BeH beryllium monohydride 2ΣC∞v
44 BeH- berylium monohydride anion 1ΣC∞v
45 BeH+ beryllium monohydride cation 1ΣC∞v
46 MgH magnesium monohydride 2ΣC∞v
47 MgH- magnesium monohydride anion 1ΣC∞v
48 MgH+ magnesium monohydride cation 1ΣC∞v
49 CaH Calcium monohydride 2ΣC∞v
50 CaH+ Calcium monohydride cation 2ΣC∞v
51 TiH Titanium monohydride 4ΦC∞v
52 ZnH Zinc monohydride 2ΣC∞v
53 ZnH+ Zinc, protonated   
54 BeH2 beryllium dihydride 1ΣgD∞h
55 BeH2+ Beryllium dihydride cation 2ΣC∞v
56 BeH2+ Beryllium dihydride cation 2ΣuD∞h
57 BeH2+ Beryllium dihydride cation   
58 MgH2 magnesium dihydride 1ΣgD∞h
59 CaH2 Calcium Hydride 1ΣgD∞h
60 ZnH2 Zinc hydride 1ΣgD∞h
61 B Boron atom 2PKh
62 B Boron atom 4PKh
63 B- Boron atom anion 3PKh
64 B+ Boron atom cation 1SKh
65 Al Aluminum atom 2PKh
66 Al- Aluminum atom anion 3PKh
67 Al+ Aluminum atom cation 1SKh
68 Sc Scandium atom 2DKh
69 Sc+ Scandium cation 3DKh
70 Ga Gallium atom 2P 
71 Ga- Gallium atom anion 3POh
72 Ga+ Gallium atom cation 1S 
73 BH Boron monohydride 1ΣC∞v
74 BH Boron monohydride 3ΠC∞v
75 BH- boron monohydride anion 2ΠC∞v
76 BH- boron monohydride anion 4ΣC∞v
77 BH+ boron monohydride cation 2ΣC∞v
78 AlH- aluminum monohydride anion 2ΠC∞v
79 AlH+ aluminum monohydride cation 2ΣC∞v
80 ScH Scandium monohydride 1ΣC∞v
81 ScH+ Scandium monohydride cation 2ΣC∞v
82 GaH Gallium monohydride 1ΣC∞v
83 GaH+ Gallium monohydride cation 2ΣC∞v
84 BH2- boron dihydride anion 3B1C2v
85 BH2- boron dihydride anion 1A1C2v
86 BH2+ Boron dihydride cation 1ΣgD∞h
87 AlH2- aluminum dihydride anion 1A1C2v
88 AlH2+ aluminum dihydride cation 1ΣgD∞h
89 BH3 boron trihydride 1A1'D3h
90 BH3- boron trihydride anion 2A2"D3h
91 BH3+ boron trihydride cation 2E'D3h
92 BH3+ boron trihydride cation 2B2C2v
93 BH3+ boron trihydride cation  C2v
94 AlH3 aluminum trihydride 1A1'D3h
95 AlH3- aluminum trihydride anion 2A2"D3h
96 AlH3- aluminum trihydride anion  C3v
97 AlH3+ aluminum trihydride cation 2ED3h
98 AlH3+ aluminum trihydride cation 2A1C2v
99 ScH3 Scandium trihydride 1A1'D3h
100 ScH3 Scandium trihydride 1A1C3v
101 GaH3 Gallium trihydride 1A1'D3h
102 BH4 borohydride 2B2C2v
103 BH4- borohydride anion 1A1Td
104 AlH4- Aluminum tetrahydride anion 1A1Td
105 C Carbon atom 3P0Kh
106 C Carbon atom 3P1Kh
107 C- Carbon atom anion 4SKh
108 C- Carbon atom anion 2DKh
109 C+ Carbon atom cation 2PKh
110 Si Silicon atom 3PKh
111 Si Silicon atom 1SKh
112 Si- Silicon atom anion 4SKh
113 Si+ Silicon atom cation 2PKh
114 Ti Titanium atom 3FKh
115 Ge Germanium atom 3PKh
116 Ge- Germanium anion 4SKh
117 Ge+ Germanium cation 2PKh
118 CH Methylidyne 2Π1/2C∞v
119 CH Methylidyne 4Σ-C∞v
120 CH- methylidyne anion 3ΣC∞v
121 CH+ Methylidyne cation 1ΣC∞v
122 SiH Silylidyne 2ΠC∞v
123 SiH- silicon monohydride anion 3ΣC∞v
124 SiH+ silicon monohydride cation 1ΣC∞v
125 GeH germylidene 2ΠC∞v
126 GeH+ Germaniun monohyrdide cation 1ΣC∞v
127 CH2 Methylene 3B1C2v
128 CH2 Methylene 3ΣGD∞h
129 CH2 Methylene 1A1C2v
130 CH2- methylene anion 2B1C2v
131 CH2+ methylene cation 2A1C2v
132 CH2+ methylene cation 2ΠD∞h
133 SiH2 silicon dihydride 3B1C2v
134 SiH2- silicon dihydride anion 2B1C2v
135 SiH2+ silicon dihydride cation 2A1C2v
136 GeH2 germylene 1A1C2v
137 GeH2- germylene anion 2B1C2v
138 CH3 Methyl radical 2A1D3h
139 CH3- methyl anion 1A1C3v
140 CH3+ methyl cation 1A1'D3h
141 SiH3 Silyl radical 2A1C3v
142 SiH3- Silyl anion 1A1C3v
143 SiH3+ Silyl cation 1A1'D3h
144 GeH3 Germyl radical 2A1C3v
145 GeH3+ germyl cation 1A1'D3h
146 CD4 methane-d4 1A1Td
147 CH2D2 methane-d2 1A1C2v
148 CH3D methane-d 1A1C3v
149 CH4 Methane 1A1Td
150 CH4- Methane anion 2A1Td
151 CH4- Methane anion 2A1C3v
152 CH4+ Methane cation 2B1C2v
153 CH4+ Methane cation 2T2Td
154 CH4+ Methane cation 2B2D2d
155 CHD3 methane-d3 1A1C3v
156 SiH2D2 silane-d2   
157 SiH4 Silane 1A1Td
158 GeH4 Germane 1A1Td
159 SiH5+ Silane, protonated   
160 N Nitrogen atom 4SKh
161 N Nitrogen atom 2DKh
162 N- Nitrogen atom anion 3SKh
163 N+ Nitrogen atom cation 3PKh
164 P Phosphorus atom 4SKh
165 P- Phosphorus atom anion 3PKh
166 P+ Phosphorus atom cation 3PKh
167 V Vanadium atom 4FKh
168 V+ Vanadium atom cation 5DKh
169 As Arsenic atomic 4SKh
170 As- Arsenic anion 3PKh
171 As+ Arsenic cation 3PKh
172 NH Imidogen 1Σ+C∞v
173 NH- Imidogen anion 2ΠC∞v
174 NH+ imidogen cation 2ΠC∞v
175 PH phosphorus monohydride 3Σ-C∞v
176 PH phosphorus monohydride 1ΔC∞v
177 PH- phosphorus monohydride anion 2ΠC∞v
178 PH+ phosphorus monohydride cation 2ΠC∞v
179 AsH Arsenic monohydride 3ΣC∞v
180 AsH Arsenic monohydride 1ΣC∞v
181 AsH+ Arsenic monohydride cation 2ΠC∞v
182 NH2 Amino radical 2B1C2v
183 NH2- amino anion 1A1C2v
184 NH2+ Amino cation 3B1C2v
185 NH2+ Amino cation 1A1C2v
186 PH2- Phosphino anion 1A1C2v
187 PH2+ Phosphino cation 1A1C2v
188 AsH2 Arsenic dihydride 2A1C2v
189 AsH2+ Arsenic dihydride cation 1A1C2v
190 NH3 Ammonia 1A1C3v
191 NH3- Ammonia anion 2A1C3v
192 NH3+ ammonia cation 2A2"D3h
193 PH3 Phosphine 1A1C3v
194 PH3+ Phosphine cation 2A1C3v
195 AsH3 Arsine 1A1C3v
196 AsH3+ Arsine cation 2A1C3v
197 AsH4+ Arsonium   
198 NH4 Ammonium radical   
199 NH4+ ammonium cation 1A1Td
200 PH4 Phosphoranyl radical   
201 PH4+ phosphonium cation   
202 O Oxygen atom 3SKh
203 O- Oxygen atom anion 2PKh
204 O+ Oxygen atom cation 4SKh
205 S Sulfur atom 3PKh
206 S Sulfur atom   
207 S- Sulfur atom anion 2PKh
208 S+ Sulfur atom cation 4SKh
209 Se Selenium atom 3PKh
210 Se- Selenium atom anion 2PKh
211 Se+ Selenium atom cation 4SKh
212 OH Hydroxyl radical 2ΠC∞v
213 OH- hydroxide anion 1ΣC∞v
214 OH+ hydoxyl cation 3ΣC∞v
215 OH+ hydoxyl cation 1ΣC∞v
216 HS Mercapto radical 2ΠC∞v
217 HS- mercapto anion 1ΣC∞v
218 HS+ sulfur monohydride cation 3ΣC∞v
219 CrH Chromium hydride 6ΣC∞v
220 CrH+ Chromium hydride cation 5ΣC∞v
221 HSe Selenium monohydride 2ΠC∞v
222 HSe- selenium monohydride anion 1ΣC∞v
223 HSe+ selenium monohydride cation 3ΣC∞v
224 HSe+ selenium monohydride cation 1ΣC∞v
225 H2O Water 1A1C2v
226 H2O- water anion 2A1C2v
227 H2O- water anion 2A'Cs
228 H2O+ water cation 2B1C2v
229 HDO Water-d1 1A1C2v
230 H2S Hydrogen sulfide 1A1C2v
231 H2S- Hydrogen sulfide anion 2A'Cs
232 H2S+ Hydrogen sulfide cation 2B1C2v
233 H2Se Hydrogen selenide 1A1C2v
234 H2Se+ Hydrogen selenide cation 2B1C2v
235 H3O+ hydronium cation 1A1C3v
236 H3S+ Sulfonium cation 1A1C3v
237 H3Se+ Hydrogen Selenide, protonated 1A1C3v
238 F Fluorine atom 2PKh
239 F- Fluorine atom anion 1SKh
240 F+ Fluorine atom cation 3SKh
241 F+ Fluorine atom cation 1DKh
242 Cl Chlorine atom 2PKh
243 Cl- Chlorine atom anion 1SKh
244 Cl+ Chlorine atom cation 3PKh
245 Cl+ Chlorine atom cation 1DKh
246 Br Bromine atom 2PKh
247 Br- Bromine atom anion 1SKh
248 Br+ Bromine atom cation 3PKh
249 DF Hydrofluoric acid-d 1ΣC∞v
250 HF Hydrogen fluoride 1ΣC∞v
251 HF- hydrogen fluoride anion 2ΣC∞v
252 HF+ hydrogen fluoride cation 2ΠC∞v
253 HCl Hydrogen chloride 1ΣC∞v
254 HCl- hydrogen chloride anion 2ΣC∞v
255 HCl+ hydrogen chloride cation 2ΠC∞v
256 HBr hydrogen bromide 1ΣC∞v
257 HBr- hydrogen bromide anion 2ΣC∞v
258 HBr+ hydrogen bromide cation 2ΠC∞v
259 H2F+ dihydrogen fluoride cation 1A1C2v
260 H2Cl+ dihydrogen monochloride cation 1A1C2v
261 H2Br+ protonated hydrogen bromide 2A1C2v
262 Ne Neon atom 1SKh
263 Ne Neon atom   
264 Ne- Neon atom anion 2SKh
265 Ne+ Neon atom cation 2PKh
266 Ar Argon atom 1SKh
267 Ar- Argon atom anion 2SKh
268 Ar+ Argon atom cation 2PKh
269 Kr Krypton atom 1SKh
270 Kr+ Krypton cation 2PKh
271 HeLi+ Helium Lithium cation   
272 NeH+ neon hydrogen cation 1ΣC∞v
273 ArH+ Argon hydride cation 1ΣC∞v
274 KrH+ Protonated Krypton 1ΣC∞v
275 H2Ar H2 Ar dimer 1ΣC∞v
276 Li2 Lithium diatomic 1ΣgD∞v
277 Li2- lithium diatomic anion 2ΣuD∞h
278 NaLi lithium sodium 1ΣC∞v
279 NaLi- lithium sodium anion 2ΣC∞v
280 NaLi+ lithium sodium cation 2ΣC∞v
281 LiK Lithium Potassium 1ΣC∞v
282 Na2 Sodium diatomic 1ΣgD∞h
283 Na2- sodium diatomic anion 2ΣuD∞h
284 Na2+ sodium diatomic cation 2ΣgD∞h
285 NaK Sodium Potassium 1ΣC∞v
286 NaK+ Sodium Potassium diatomic cation 1
287 K2 Potassium diatomic 1ΣgD∞h
288 Cu2 Copper diatomic 1ΣgD∞h
289 LiBe Lithium Beryllium 2ΣC∞v
290 LiMg Lithium magnesium 2ΣC∞v
291 NaBe Sodium Beryllium 2ΣC∞v
292 NaMg Sodium Magnesium 2ΣC∞v
293 Be2 Beryllium diatomic 1ΣgD∞h
294 Be2 Beryllium diatomic 3ΠgD∞h
295 Be2- Beryllium diatomic anion 2ΠuD∞h
296 Be2+ Beryllium diatomic cation 2ΣuD∞h
297 BeMg Beryllium Magnesium 1ΣC∞v
298 Mg2 Magnesium diatomic 1ΣgD∞h
299 Mg2- magnesium diatomic anion 2ΠUD∞h
300 Mg2+ magnesium diatomic cation 2ΣuD∞h
301 Ca2 Calcium diatomic 1ΣGD∞h
302 LiB Lithium boride 3ΠC∞v
303 LiAl Lithium Aluminum   
304 NaAl Sodium aluminum 1ΣC∞v
305 BeB Beryllium monoboride 2ΠC∞v
306 B2 Boron diatomic 3ΣgD∞h
307 B2 Boron diatomic 1ΣgD∞h
308 B2 Boron diatomic 5ΣuD∞h
309 B2- Boron diatomic anion 4ΣgD∞h
310 B2+ Boron diatomic cation 2ΠD∞h
311 BAl Boron Aluminum 3ΣC∞v
312 Al2 Aluminum diatomic 1ΣgD∞h
313 Al2- aluminum diatomic anion 4ΣgD∞h
314 Al2+ aluminum diatomic cation 2ΣgD∞h
315 BGa Boron Gallium 3ΣC∞v
316 AlGa Aluminum Gallium 3ΣC∞v
317 AlGa Aluminum Gallium 1ΣC∞v
318 Ga2 Gallium diatomic 3Piu 
319 HBBH Diborane(2) 3ΣGD∞h
320 LiBH4 Lithium borohydride 1A1C3v
321 B2H4 Diborane(4) D2d 1A1D2d
322 HBHHBH Diborane(4) C2V 1A1C2v
323 B2H6 Diborane 1AgD2h
324 B2H6+ Diborane cation   
325 Al2H6 dialane 1AGD2h
326 Ga2H6 digallane 1AGD2h
327 LiC Lithium Carbide 4ΣC∞v
328 BeC Beryllium Carbide 3Σ-C∞v
329 BeC Beryllium Carbide   
330 CaC Calcium monocarbide   
331 BC boron monocarbide 4Σ-C∞v
332 BC boron monocarbide 2ΠC∞v
333 BC- boron monocarbide anion 3ΠuC∞v
334 BC- boron monocarbide anion 1Σg+C∞v
335 BC+ boron monocarbide cation 1ΣC∞v
336 AlC Aluminum carbide 4ΣC∞v
337 BSi Boron silicide 4ΣC∞v
338 BSi Boron silicide 2ΣC∞v
339 C2 Carbon diatomic 1Σg+D∞h
340 C2 Carbon diatomic 3ΠuD∞h
341 C2- carbon diatomic anion 2ΣgD∞h
342 C2+ carbon diatomic cation 4ΣgD∞h
343 C2+ carbon diatomic cation 2ΠD∞h
344 SiC silicon monocarbide 3ΣC∞v
345 SiC silicon monocarbide 1ΣC∞v
346 SiC- silicon monocarbide anion 2ΣgC∞v
347 SiC+ silicon monocarbide cation 2ΠC∞v
348 Si2 Silicon diatomic 3ΣgD∞h
349 Si2 Silicon diatomic 1ΣgD∞h
350 Si2- silcon diatomic anion 2ΣgD∞h
351 Si2+ silcon diatomic cation 2ΠD∞h
352 GeC Germanium monocarbide 1ΣC∞v
353 GeC Germanium monocarbide   
354 SiGe Silicon Germanium   
355 Ge2 Germanium diatomic 3ΣgD∞h
356 C2H Ethynyl radical 2ΣC∞v
357 C2H- Ethynyl anion 1ΣC∞v
358 C2H+ Ethynyl cation 3ΠC∞v
359 C2H+ Ethynyl cation 1ΣC∞v
360 ZnCH2 Zinc methylene 3B1C2v
361 ZnCH2 Zinc methylene 1A1C2v
362 ZnCH2 Zinc methylene 1A'Cs
363 C2H2 Acetylene 1ΣgD∞h
364 C2H2+ acetylene cation 2ΠuD∞h
365 C2H2+ acetylene cation   
366 CCH2 vinylidene 1A1C2v
367 CCH2 vinylidene 3B2C2v
368 H2CC- vinylidene anion   
369 HCCH- acetylene anion   
370 HCCH- acetylene anion   
371 Si2H2 disilyne   
372 Si2H2 disilyne   
373 Si2H2 disilyne   
374 Si2H2 disilyne   
375 CH3Li methyl lithium 1A1C3v
376 CuCH3 monomethyl copper 1A1C3v
377 ZnCH3 Zinc monomethyl 2A1C3v
378 CH2BH methyleneborane 1A1C2v
379 C2H3 vinyl 2A'Cs
380 C2H3- vinyl anion 1A'Cs
381 C2H3+ vinyl cation 1A1C2V bridging H
382 C2H3+ vinyl cation 1A1C2V HCCH2
383 C2H4 Ethylene 1AgD2h
384 C2H4- Ethylene anion 2B2gD2h
385 C2H4- Ethylene anion 2AgC2h
386 C2H4+ Ethylene cation 2B3uD2h
387 C2H4+ Ethylene cation 2B3D2
388 CH3CH methylmethylene 3A"Cs
389 CH2SiH2 silaethylene 1A1C2v
390 Si2H4 Disilene   
391 Si2H4 Disilene   
392 Si2H4 Disilene   
393 CH3BH2 methylborane 1A'Cs
394 C2H5 Ethyl radical 2A'Cs
395 C2H5- Ethyl anion 1A'Cs
396 C2H5+ Ethyl cation 1A1C2v
397 C2H6 Ethane 1A1gD3d
398 C2H6 Ethane 1A1'D3h
399 C2H6+ ethane cation 2BgC2h
400 C2H6+ ethane cation 2AgCi
401 Si2H6 disilane 1EuD3d
402 GeH3CH3 methyl germane 1A1C3v
403 C2H7+ Ethane, protonated 1AC2
404 LiN Lithium Nitride 3ΣC∞v
405 LiN Lithium Nitride 1ΣC∞v
406 LiN+ Lithium Nitride cation 4ΣC∞v
407 LiP Lithium monophosphide   
408 LiP Lithium monophosphide   
409 BeN Beryllium mononitride 4ΣC∞v
410 BeN Beryllium mononitride 2ΠC∞v
411 BeN- Beryllium mononitride anion 1ΣC∞v
412 BeN+ Beryllium mononitride cation 3ΣC∞v
413 BeN+ Beryllium mononitride cation 1ΣC∞v
414 MgN Magnesium Nitride   
415 MgN Magnesium Nitride   
416 BN- boron nitride anion 2ΣC∞v
417 AlN- aluminum mononitride anion 2ΣC∞v
418 AlN+ aluminum mononitride cation 2ΠC∞v
419 BP Boron monophosphide 3ΠC∞v
420 BP Boron monophosphide 1ΣC∞v
421 AlP Aluminum monophosphide 3ΣC∞v
422 AlP Aluminum monophosphide 3ΠC∞v
423 AlP Aluminum monophosphide 1ΣC∞v
424 GaN Gallium mononitride 3ΠC∞v
425 GaN Gallium mononitride 1ΣC∞v
426 GaP Gallium monophosphide 3ΣC∞v
427 GaP Gallium monophosphide 1ΣC∞v
428 GaAs Gallium arsenide 3Π 
429 GaAs Gallium arsenide 1Σ 
430 BN boron nitride 3ΠC∞v
431 BN boron nitride 1ΣC∞v
432 BN+ boron nitride cation 2ΠC∞v
433 AlN Aluminum nitride 3ΠiC∞v
434 AlN Aluminum nitride 1ΣC∞v
435 CN Cyano radical 2ΣC∞v
436 CN- cyanide anion 1ΣC∞v
437 CN+ Cyano cation 1ΣC∞v
438 CP- carbon monophosphide anion 1ΣC∞v
439 CP+ carbon monophosphide cation 3ΣC∞v
440 CP+ carbon monophosphide cation 1ΣC∞v
441 SiN- silicon mononitride anion 1ΣC∞v
442 SiN+ silicon mononitride cation 3ΠC∞v
443 SiP Silicon monophosphide 2ΠC∞v
444 SiP- Silicon monophosphide anion 1ΣC∞v
445 SiP+ Silicon monophosphide cation 3ΣC∞v
446 SiP+ Silicon monophosphide cation 1ΣC∞v
447 N2 Nitrogen diatomic 1ΣgD∞h
448 N2 Nitrogen diatomic   
449 N2- nitrogen diatomic anion 2ΠgD∞h
450 N2+ diatomic nitrogen cation 2ΣgD∞h
451 PN Phosphorus mononitride 1ΣC∞v
452 PN- phosphorus nitride anion 2ΠC∞v
453 PN+ phosphorus nitride cation 2ΠC∞v
454 P2 Phosphorus diatomic 1ΣgD∞h
455 P2- phosphorus diatomic anion 2ΠgD∞h
456 P2+ phosphorus diatomic cation 2ΠUD∞h
457 AsN Arsenic mononitride 1ΣC∞v
458 AsP Arsenic monophosphide 1ΣC∞v
459 As2 Arsenic diatomic 1ΣgD∞h
460 HNB hydrogen nitrogen boron 2ΣC∞v
461 HNC hydrogen isocyanide 1ΣC∞v
462 HCN Hydrogen cyanide 1ΣC∞v
463 HCN- Hydrogen cyanide anion 2A'Cs
464 HCN+ hydrogen cyanide cation 2ΠC∞v
465 HNC+ hydrogen isocyanide cation   
466 HCP+ Phosphaethyne cation   
467 NNH Dinitrogen monohydride 2A'Cs
468 NNH+ Dinitrogen monohydride cation 1ΣC∞v
469 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
470 LiNH2 lithium amide   
471 HBNH Boranimine 1ΣC∞v
472 CNH2 Aminomethylidyne radical 2B2C2v
473 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
474 H2CN Dihydrogen cyanide radical 2B2C2v
475 H2CN+ hydrocyanonium cation 1A1C2v
476 HCNH methyleneazane 2A'CS cis
477 HCNH methyleneazane 2A'CS trans
478 HCNH+ N-protonated HCN 1ΣC∞v
479 H2NN Isodiazene   
480 N2H2 (E)-diazene 1AgC2h
481 N2H2 (Z)-Diazene 1A1C2v
482 N2H2+ trans-diazene cation 2AGC2h
483 CH2NH Methanimine 1A'Cs
484 CH2NH+ Methanimine cation   
485 CHNH2 aminomethylene   
486 CHNH2+ Aminocarbene cation   
487 CH2PH Phosphaethene 1A'Cs
488 BH2NH2 Boranamine   
489 CH2NH2+ methyleneamine cation 1A1C2v
490 N2H4 Hydrazine 1AC2
491 N2H4+ hydrazine cation 2AGC2h
492 CH3NH2 methyl amine 1A'Cs
493 CH3NH2+ methyl amine cation 2A'Cs
494 SiH3NH2 Silane, amino   
495 N2H5+ protonated hydrazine 1A'Cs
496 BH3PH3 borane phosphine   
497 BH3NH3 borane ammonia 1A1C3v
498 CH3NH3 methyl ammonium radical 2A1C3v
499 CH3NH3+ protonated methylamine 1A1C3v
500 CH3PH3+ methyl phosphine, protonated 1A1C3v
501 NH3NH3 Ammonia Dimer 1AgC2h
502 NH3NH3 Ammonia Dimer 1A'Cs
503 N2H7+ ammonia ammonium dimer   
504 LiO lithium oxide 2ΣC∞v
505 LiO- lithium oxide anion 1ΣC∞v
506 LiO- lithium oxide anion 3ΣC∞v
507 LiO+ lithium oxide cation 3ΣC∞v
508 LiO+ lithium oxide cation 1ΣC∞v
509 LiS Lithium monosulfide 2ΠC∞v
510 LiS+ Lithium sulfide cation 3ΣC∞v
511 NaO sodium monoxide 2ΣC∞v
512 NaO- sodium oxide anion 1ΣC∞v
513 NaO+ sodium oxide cation 3ΣC∞v
514 KO Potassium monoxide 2ΣC∞v
515 KO+ Potassium monoxide cation 3ΣC∞v
516 NaS Sodium sulfide 2ΠC∞v
517 LiSe Lithium monoselenide   
518 BeO beryllium oxide 1ΣC∞v
519 BeO- Beryllium monoxide anion 2ΣC∞v
520 BeO+ Beryllium monoxide cation 2ΠC∞v
521 MgO- magnesium oxide anion 2ΣC∞v
522 MgO+ magnesium oxide cation 2ΠC∞v
523 CaO Calcium monoxide 1ΣC∞v
524 MgS- magnesium sulfide anion 2ΣC∞v
525 MgS+ magnesium sulfide cation 2ΠC∞v
526 CaS Calcium sulfide 1ΣC∞v
527 ZnO zinc monoxide 1ΣC∞v
528 ZnS Zinc sulfide 1Σ+C∞v
529 BeS- Beryllium monosulfide anion 2ΣC∞v
530 BeS+ Beryllium monosulfide cation 2ΠC∞v
531 BO boron monoxide 2ΣC∞v
532 BO- boron monoxide anion 1ΣC∞v
533 AlO- Aluminum monoxide anion 1ΣC∞v
534 AlO+ aluminum monoxide cation 1ΣC∞v
535 BS- boron monosulfide anion 1ΣC∞v
536 BS+ boron monosulfide cation 1ΣC∞v
537 AlS- aluminum monosulfide anion 1ΣC∞v
538 AlS+ aluminum monosulfide cation 1ΣC∞v
539 ScO Scandium monoxide 2ΣC∞v
540 GaO Gallium monoxide 2ΣC∞v
541 GaS Gallium monosulfide   
542 BO+ boron monoxide cation 1ΣC∞v
543 CO Carbon monoxide 1ΣC∞v
544 CO Carbon monoxide 3ΠC∞v
545 CO- carbon monoxide anion 2ΠC∞v
546 CO+ carbon monoxide cation 2ΣC∞v
547 CS carbon monosulfide 1ΣC∞v
548 CS- carbon monosulfide anion 2ΠC∞v
549 CS+ carbon monosulfide cation 2ΣC∞v
550 SiO Silicon monoxide 1ΣC∞v
551 SiO- silicon monoxide anion 2ΠC∞v
552 SiS silicon monosulfide 1ΣC∞v
553 SiS- silicon monosulfide anion 2ΠC∞v
554 SiS+ silicon monosulfide cation 2ΣC∞v
555 TiO Titanium monoxide 3ΔC∞v
556 CSe Carbon monoselenide 1ΣC∞v
557 CSe- Carbon monoselenide anion 2ΠC∞v
558 GeO Germanium monoxide 1ΣC∞v
559 GeO+ Germanium monoxide cation 2ΣC∞v
560 GeS Germanium monosulfide 1ΣC∞v
561 SiSe Silicon Monoselenide   
562 SiSe+ Silicon Monoselenide cation   
563 GeSe Germanium monoselenide   
564 NO Nitric oxide 2ΠC∞v
565 NO- nitric oxide anion 3ΣC∞v
566 NO- nitric oxide anion 1ΔC∞v
567 NO+ nitric oxide cation 1ΣC∞v
568 NS- nitrogen sulfide anion 3ΣC∞v
569 NS- nitrogen sulfide anion 1ΣC∞v
570 NS+ nitrogen sulfide cation 1ΣC∞v
571 PO Phosphorus monoxide 2ΠC∞v
572 PO- phosphorus monoxide anion 3ΣC∞v
573 PO+ phosphorus monoxide cation 1ΣC∞v
574 PS phosphorus sulfide 2ΣC∞v
575 PS- phosphorus monosulfide anion 3ΣC∞v
576 PS- phosphorus monosulfide anion 1ΣC∞v
577 PS+ phosphorus monosulfide cation 1ΣC∞v
578 VO Vanadium monoxide 4Σ- 
579 AsO Arsenic monoxide 2ΠC∞v
580 NSe Nitrogen monoselenide 2ΠC∞v
581 AsS Arsenic monosulfide 2ΠC∞v
582 PSe Phosphorus monoselenide 2ΠC∞v
583 AsSe Arsenic monoselenide 2ΠC∞v
584 O2 Oxygen diatomic 3ΣgD∞h
585 O2 Oxygen diatomic 1ΔgD∞h
586 O2- oxygen diatomic anion 2ΠD∞h
587 O2-- dioxygen dianion   
588 O2+ diatomic oxygen cation 2ΠgD∞h
589 SO Sulfur monoxide 3ΣC∞v
590 SO Sulfur monoxide 1ΣC∞v
591 SO- sulfur monoxide anion 2ΠC∞v
592 SO+ sulfur monoxide cation 2ΠC∞v
593 S2 Sulfur diatomic 3ΣgD∞h
594 S2 Sulfur diatomic 1ΣD∞h
595 S2- sulfur diatomic anion 2ΠD∞h
596 S2+ sulfur diatomic cation 2ΠD∞h
597 SeO Selenium monoxide 3ΣC∞v
598 SeO Selenium monoxide 1?C∞v
599 SeO- selenium monoxide anion 2ΠC∞v
600 SeS Selenium monosulfide 3ΣC∞v
601 SeS- selenium monosulfide anion 2ΠC∞v
602 SeS+ selenium monosulfide cation 2ΠC∞v
603 Se2 Selenium diatomic 3ΣgD∞h
604 Se2 Selenium diatomic 1Σg+D∞h
605 Se2- selenium diatomic anion 2ΠD∞h
606 Se2+ selenium diatomic cation 2ΠgD∞h
607 LiOH lithium hydroxide 1ΣC∞v
608 KOH Potassium hydroxide 1ΣC∞v
609 BeOH beryllium monohydroxide 2A'Cs
610 BeOH beryllium monohydroxide 2ΣC∞v
611 HBO Boron hydride oxide 1ΣC∞v
612 HBS hydrogen boron sulfide 1ΣC∞v
613 COH Hydroxymethylidyne   
614 COH+ Carbon Monoxide, protonated 1ΣC∞v
615 HCO Formyl radical 2A'Cs
616 HCO- formyl anion 1A'Cs
617 HCO+ Formyl cation 1ΣC∞v
618 HCS Thioformyl radical 2A'Cs
619 HCS- Thioformyl anion 1A'Cs
620 HCS+ Thioformyl cation 1ΣC∞v
621 HNO Nitrosyl hydride 1A'Cs
622 HNO- Nitrosyl hydride anion 2A"Cs
623 HNO+ Nitrosyl hydride cation 2A'Cs
624 NOH Hydroxyimidogen 3A"Cs
625 NOH+ O-protonated nitric oxide 2A'Cs
626 HNS Sulfur imide 1A'Cs
627 HNS- Sulfur imide anion 2ACs
628 HO2 Hydroperoxy radical 2A"Cs
629 HO2- Hydroperoxy anion 1A'Cs
630 HO2+ Hydroperoxy cation 3A"Cs
631 HO2+ Hydroperoxy cation 1A'Cs
632 HSO+ Sulfur Monoxide, S-protonated   
633 SOH Sulfur Hydroxide   
634 SOH+ Sulfur Monoxide, protonated   
635 HS2 Thiosulfeno radical 2A"Cs
636 H2CO Formaldehyde 1A1C2v
637 H2CO- formaldehyde anion 2A'Cs
638 H2CO- formaldehyde anion   
639 H2CO+ formaldehyde cation 2B2C2v
640 HOCH hydroxycarbene 1A'CS trans
641 HOCH hydroxycarbene 1A'CS cis
642 H2CS Thioformaldehyde 1A1C2v
643 H2CS- thioformaldehyde anion   
644 H2CS- thioformaldehyde anion   
645 H2CS+ thioformaldehyde cation 2B2C2v
646 H2CSe Selenoformaldehyde   
647 H2NO nitroxide 2B1C2v
648 H2NO nitroxide 2A'Cs
649 H2O2 Hydrogen peroxide 1AC2
650 H2O2 Hydrogen peroxide 1AgC2h
651 H2O2+ Hydrogen peroxide cation 2BgC2h
652 H2O2+ Hydrogen peroxide cation 2A1C2v
653 H2OO water oxide   
654 HOSH hydrogen thioperoxide   
655 H2S2 Disulfane 1AC2
656 H2S2+ hydrogen disulfide cation 2BgC2h
657 H2Se2 hydrogen diselenide   
658 CH2OH Hydroxymethyl radical 2AC1
659 CH2OH+ hydroxymethyl cation 1A'Cs
660 CH3O- methoxy anion 1A1C3v
661 CH3O+ Methoxy cation 3A1C3v
662 H2CSH+ Thioformaldehyde, protonated 1A'Cs
663 NH2OH hydroxylamine 1A'Cs
664 NH2OH+ Hydroxylamine cation   
665 NH3O Ammonia Oxide 1A1C3v
666 H2POH Phosphinous acid 1A1'CS trans
667 H2POH Phosphinous acid 1A1'CS cis
668 H3PO Phosphine oxide 1A1C3v
669 NH2SH Thiohydroxylamine   
670 NH2SH Thiohydroxylamine   
671 NH3S sulfidoazane   
672 H3O2+ hydrogen peroxide, protonated 1A'Cs
673 CH3OH Methyl alcohol 1A'Cs
674 CH3OH- Methyl alcohol anion 2A'Cs
675 CH3OH- Methyl alcohol anion 2A'CS eclipsed
676 CH3OH+ Methyl alcohol cation 2A"Cs
677 CH3OH+ Methyl alcohol cation 2AC1
678 CH3SH Methanethiol 1A'Cs
679 CH3SH+ Methanethiol cation 2A"Cs
680 SiH3OH silanol   
681 NH2OH2+ protonated hydroxylamine   
682 NH3OH+ N-protonated hydroxylamine   
683 H2OH2O water dimer 1A'Cs
684 CH3OH2+ Methanol, protonated 1A'Cs
685 CH3SH2+ protonated methylsulfide 1A'Cs
686 H5O2+ Dihydroxonium ion 1AC2
687 LiF lithium fluoride 1ΣC∞v
688 LiCl lithium chloride 1ΣC∞v
689 LiCl- lithium chloride anion 2ΣC∞v
690 LiCl+ lithium chloride cation 2ΠC∞v
691 NaF sodium fluoride 1ΣC∞v
692 NaF- sodium fluoride anion 2ΣC∞v
693 NaF+ sodium fluoride cation 2ΣC∞v
694 KF Potassium Fluoride 1ΣC∞v
695 NaCl Sodium Chloride 1ΣC∞v
696 NaCl- sodium chloride anion 2ΣC∞v
697 NaCl+ sodium chloride cation 2ΠC∞v
698 KCl Potassium Chloride 1ΣC∞v
699 CuF Copper monofluoride 1ΣC∞v
700 LiBr Lithium Bromide 1ΣC∞v
701 LiBr- lithium bromide anion 2ΣC∞v
702 LiBr+ lithium bromide cation 2ΠC∞v
703 CuCl Copper monochloride 1ΣC∞v
704 NaBr- sodium bromide anion 2ΣC∞v
705 NaBr+ sodium bromide cation 2ΠC∞v
706 KBr Potassium Bromide 1ΣC∞v
707 LiF- lithium fluoride anion 2ΣC∞v
708 LiF+ lithium fluoride cation 2ΠC∞v
709 BeF- Beryllium monofluoride anion 1ΣC∞v
710 BeF+ Beryllium monofluoride cation 1ΣC∞v
711 MgF- magnesium fluoride anion 1ΣC∞v
712 MgF+ magnesium fluoride cation 1ΣC∞v
713 MgCl- magnesium monochloride anion 1ΣC∞v
714 MgCl+ magnesium monochloride cation 1ΣC∞v
715 TiCl Titanium Monochloride 4ΣC∞v
716 ZnF Zinc monofluoride 2ΣC∞v
717 ZnCl Zinc monochloride 2ΣC∞v
718 CaBr Calcium monobromide   
719 BeCl- beryllium monochloride anion 1ΣC∞v
720 BeCl+ beryllium monochloride cation 1ΣC∞v
721 BF Boron monofluoride 1ΣC∞v
722 BF- Boron monofluoride anion 2ΠC∞v
723 BF+ Boron monofluoride cation 2ΣC∞v
724 AlF Aluminum monofluoride 1Σ+C∞v
725 AlF- Aluminum monofluoride anion 2ΠC∞v
726 AlF+ Aluminum monofluoride cation 2ΣC∞v
727 BCl- boron monochloride anion 2ΠC∞v
728 BCl+ boron monochloride cation 2ΣC∞v
729 AlCl Aluminum monochloride 1ΣC∞v
730 AlCl- aluminum monochloride anion 2ΠC∞v
731 AlCl+ aluminum monochloride cation 2ΣC∞v
732 ScF Scandium monofluoride 1ΣC∞v
733 BBr Boron monobromide 1ΣC∞v
734 GaF Gallium monofluoride 1ΣC∞v
735 GaF+ Gallium monofluoride cation 2ΣC∞v
736 AlBr Aluminum monobromide   
737 GaCl Gallium monochloride 1ΣGC∞v
738 GaCl+ Gallium monochloride cation 2ΣC∞v
739 GaBr Gallium monobromide   
740 CF Fluoromethylidyne 2ΠC∞v
741 CF- carbon monofluoride anion 3ΣC∞v
742 CF- carbon monofluoride anion 1ΣC∞v
743 CF+ carbon monofluoride cation 1ΣC∞v
744 CCl- carbon monochloride anion 3ΣC∞v
745 CCl+ carbon monochloride cation 1ΣC∞v
746 SiF silicon monofluoride 2ΠC∞v
747 SiF- silicon monofluoride anion 3ΣC∞v
748 SiF+ silicon monofluoride cation 1ΣC∞v
749 SiCl Clorosilylidyne 2ΠC∞v
750 SiCl- silicon monochloride anion 3ΣC∞v
751 SiCl+ silicon monochloride cation 1ΣC∞v
752 CBr Carbon monobromide 2ΠC∞v
753 GeF Germanium monofluoride 2ΠC∞v
754 GeF+ Germanium monofluoride cation 1ΣC∞v
755 GeCl Germanium monochloride 2ΠC∞v
756 GeCl+ Germanium monochloride cation   
757 SiBr Silicon monobromide 2ΠC∞v
758 SiBr+ Silicon monobromide cation   
759 NF nitrogen fluoride 1ΣC∞v
760 NF- nitrogen monofluorine anion 2ΠC∞v
761 NF+ nitrogen monofluoirde cation 2ΠC∞v
762 NCl nitrogen monochloride 3ΣC∞v
763 NCl nitrogen monochloride 1ΣC∞v
764 NCl- nitrogen monochloride anion 2ΠC∞v
765 NCl+ nitrogen monochloride cation 2ΠC∞v
766 PF phosphorus monofluoride 1ΔC∞v
767 PF- phosphorus monofluoride anion 2ΠC∞v
768 PF+ phosphorus monofluoride cation 2ΠC∞v
769 PCl phosphorus chloride 1ΣC∞v
770 PCl- phosphorus monochloride anion 2ΠC∞v
771 PCl+ phosphorus monochloride cation 2ΠC∞v
772 AsF Arsenic monofluoride 3ΣC∞v
773 AsF Arsenic monofluoride 1ΔC∞v
774 NBr nitrogen monobromide 3Σ-C∞v
775 AsCl Arsenic monochloride 3ΣC∞v
776 PBr Phosphorus monobromide   
777 FO Oxygen monofluoride 2ΠC∞v
778 FO- flourine oxide anion 1ΣC∞v
779 FO+ fluorine monoxide cation 3ΣC∞v
780 ClO Monochlorine monoxide 2ΠC∞v
781 ClO- chlorine monoxide anion 1ΣC∞v
782 ClO+ chlorine monoxide cation 3ΣC∞v
783 ClO+ chlorine monoxide cation 1ΣC∞v
784 SF Monosulfur monofluoride 2ΠC∞v
785 SF- sulfur monofluoride anion 1ΣC∞v
786 SF+ sulfur monofluoride cation 3ΣC∞v
787 SF+ sulfur monofluoride cation 1ΣC∞v
788 SCl sulfur monochloride 2ΠC∞v
789 SCl- sulfur monochloride anion 1ΣC∞v
790 SCl+ sulfur monochloride cation 3ΣgC∞v
791 SCl+ sulfur monochloride cation 1ΣC∞v
792 BrO Bromine monoxide 2ΠC∞v
793 BrO- Bromine monoxide anion 1ΣC∞v
794 BrO+ Bromine monoxide cation   
795 SeF Selenium monofluoride 2ΠC∞v
796 SBr Sulfur monobromide radical   
797 SBr+ Sulfur monobromide cation   
798 SeCl Selenium monochloride 2ΠC∞v
799 SeBr Selenium monobromide   
800 BrCl Bromine monochloride 1ΣC∞v
801 F2 Fluorine diatomic 1ΣgD∞h
802 F2- flourine diatomic anion 2ΣuD∞h
803 F2+ flourine diatomic cation 2ΠgD∞h
804 ClF Chlorine monofluoride 1Σ+C∞v
805 ClF- clorine monofluoride anion 2ΣC∞v
806 ClF+ clorine monofluoride cation 2ΠC∞v
807 Cl2 Chlorine diatomic 1ΣgD∞h
808 Cl2- chlorine diatomic anion 2ΣuD∞h
809 Cl2+ chlorine diatomic cation 2ΠgD∞h
810 BrF Bromine monofluoride 1ΣC∞v
811 BrF- bromine fluoride anion 2ΣC∞v
812 BrF+ bromine fluoride cation 2ΠC∞v
813 BrCl- bromine chloride anion 2ΣC∞v
814 BrCl+ bromine chloride cation 2ΠC∞v
815 Br2 Bromine diatomic 1ΣgD∞h
816 Br2- bromine diatomic anion 2ΣuD∞h
817 Br2+ bromine diatomic cation 2ΠgD∞h
818 HCF Fluoromethylene 1A'Cs
819 HCF Fluoromethylene 3A"Cs
820 HCCl Chloromethylene 1A'Cs
821 HCCl Chloromethylene 3A"Cs
822 HSiF fluorosilylene   
823 HSiCl Chlorosilylene   
824 HSiBr monobromosilylene   
825 CHBr bromomethylene 1A'Cs
826 CHBr bromomethylene 3A"Cs
827 HOF Hypofluorous acid 1A'Cs
828 HOCl hypochlorous acid 1A'Cs
829 HOCl+ hypochlorous acid cation   
830 HOBr Hypobromous acid 1A'Cs
831 HOBr+ Hypobromous acid cation 2A"Cs
832 F2H+ Fluorine, protonated 1A'Cs
833 FHF- Hydrogen difluoride anion 1ΣgD∞h
834 ClFH+ Chlorine fluoride, F-protonated   
835 FClH+ Chlorine fluoride, Cl-protonated   
836 Cl2H+ Chlorine, protonated 1A'Cs
837 CH2Br bromomethyl radical 2A'Cs
838 CH2Br bromomethyl radical   
839 CH2F fluoromethyl radical 2ACs
840 CH2F+ fluoromethyl cation   
841 CH2Cl+ chloromethyl cation   
842 CH2Cl chloromethyl radical 2A'Cs
843 CH2Cl chloromethyl radical 2B1C2v
844 NH2F monofluoroamine 1A'Cs
845 NH2Cl chloramine 1A'Cs
846 CH3F+ methyl fluoride cation   
847 CD3F methylfluoride-d3 1A1C3v
848 CH3F Methyl fluoride 1A1C3v
849 CD3Cl methyl chloride d3 1A1C3v
850 CH3Cl Methyl chloride 1A1C3v
851 SiH3F monofluorosilane 1A1C3v
852 SiH3Cl chlorosilane 1A1C1
853 CH3Br methyl bromide 1A1C3v
854 GeH3F monofluorogermane   
855 GeH3Cl monochlorogermane   
856 SiH3Br bromosilane 1A1C3v
857 NH3Cl+ protonated monochloroammonia   
858 CH3ClH+ methyl chloride, protonated   
859 NH4Cl Ammonium chloride   
860 LiNe+ Lithium Neon cation   
861 Ne2 Neon diatomic 1ΣgD∞h
862 Ne2+ Neon diatomic cation 2ΣuD∞h
863 Ar2 Argon diatomic 1SgD∞h
864 Ar2+ Argon diatomic cation 2ΣuD∞h
865 Li3 Lithium trimer 2B2C2v
866 Li3+ Lithium trimer cation 1A1'D3h
867 C3 carbon trimer 1ΣgD∞h
868 C3 carbon trimer 1A1C2v
869 C3+ carbon trimer cation 2ΣuD∞h
870 SiC2 Silicon dicarbide   
871 C3H3 cyclopropenyl radical 2A'Cs
872 C3H3+ Propargyl cation 1A1C2v
873 C3H4 cyclopropene 1A1C2v
874 CH2CCH2 allene 1A1D2d
875 CH3CCH propyne 1A'C3v
876 C3H5 Allyl radical 2A2C2v
877 C3H5 Allyl radical 2A"Cs
878 C3H5+ Allyl cation 1A1C2v
879 CH3CHCH 1-propenyl radical 2A'Cs
880 Zn(CH3)2 dimethyl zinc 1A1'D3h
881 C3H6 Cyclopropane 1A1'D3h
882 CH2CHCH3 Propene 1A'Cs
883 C3H7 n-Propyl radical 2A"C1
884 C3H7+ cyclopropane, protonated   
885 CH3CHCH3 Isopropyl radical 2AC2
886 CH3CHCH3+ Isopropyl cation 1AC2
887 C3H8 Propane 1A1C2v
888 SiH2(CH3)2 dimethylsilane 1A1C2v
889 Si3H8 trisilane   
890 LiCN lithium cyanide 1ΣC*V LiCN
891 LiCN lithium cyanide 1A'Cs
892 LiCN lithium cyanide 1ΣC*V LiNC
893 NaCN Sodium Cyanide 1ΣC∞v
894 NaCN Sodium Cyanide 1ACs
895 NaCN Sodium Cyanide 1ΣC∞v
896 KCN Potassium cyanide 1ΣC∞v
897 KCN Potassium cyanide 1ΣC∞v
898 KCN Potassium cyanide 1A'Cs
899 ZnCN Zinc monocyanide 2ΣC∞v
900 ZnNC Zinc isocyanide 2ΣC∞v
901 AlCN Aluminum monocyanide   
902 AlNC Aluminum isocyanide   
903 CN2 3H-Diazirin-3-ylidene 1A1C2v
904 CNN Diazocarbene   
905 NCN Cyanoimidogen 3ΣgD∞h
906 NCN Cyanoimidogen 1ΣgD∞h
907 N3 azide radical 2ΠgD∞h
908 N3- azide anion 1ΣGD∞h
909 N3+ azide cation 3ΣgD∞h
910 N3+ azide cation 3ΣC∞v
911 HCCN cyanomethylene 3A"Cs
912 HCCN cyanomethylene 3ΣC∞v
913 HCCN cyanomethylene   
914 HN3 hydrogen azide 1A'Cs
915 HN3+ Hydrazoic acid cation   
916 HNCNH diiminomethane 1AC2
917 CH2N2 diazirine 1A1C2v
918 NH2CN cyanamide 1A1C2v
919 HNNNH+ 1,2-Triazadienium   
920 NH2NN+ hydrazoic acid, protonated   
921 CH3CN Acetonitrile 1A1C3v
922 CH3CN- acetonitrile anion 2EC3v
923 CH3CN- acetonitrile anion 2A'Cs
924 CH3CN+ Acetonitrile cation 2EC3v
925 CH3CN+ Acetonitrile cation 2A"Cs
926 CH3NC methyl isocyanide 1A1C3v
927 CHNCH2 2H-Azirine   
928 CHNHCH 1H-Azirine   
929 H2CCNH Ethenimine   
930 H2CNCH methyleneaminomethylene   
931 HCCNH2 Ethynamine   
932 HCNCH2+ 2H-Azirine cation   
933 HNCNH2+ diiminomethane, protonated 1A'Cs
934 NCNH3+ Cyanamide, protonated 1A1C3v
935 NH2CNH+ cyanamide, cn protonated   
936 NH3CN+ cyanamide, amine protonated   
937 CH2CHNH vinylazine 2A"CS cis
938 CH2CHNH vinylazine 2A"CS trans
939 CH3CHN methylmethaniminyl radical 2A'Cs
940 NHCHNH2 aminomethanimine 1AC1
941 CH2CHNH2 aminoethene 1AC1
942 CH2NCH3 N-methylmethanimine 1A'Cs
943 CH3CHNH ethanimine 1A'CS NH up
944 CH3CHNH ethanimine 1A'CS NH down
945 C2H5NH+ Protonated Aziridine 1A1C2v
946 C2H6N+ aziridine, protonated 1A1C2v
947 NH2CH2NH2 diaminomethane 1A1C2v
948 CH3CH2NH2 Ethylamine 1A'Cs
949 CH3CH2NH2 Ethylamine   
950 CH3PHCH3 dimethylphosphine 1A'Cs
951 (CH3)2NH2+ dimethylammonium cation 1A1C2v
952 CH3CH2NH3+ ethylamine, protonated 1A'Cs
953 Li2O dilithium oxide 1ΣgD∞h
954 Li2O+ dilithium oxide cation 2ΠD∞h
955 Li2S dilithium sulfide 1ΣGD∞h
956 Li2S dilithium sulfide 1A1C2v
957 Na2O disodium monoxide 1ΣgLinear
958 Na2O disodium monoxide 1A1C2v
959 Na2S Sodium sulfide   
960 Na2S Sodium sulfide   
961 LiO2 Lithium dioxide   
962 NaO2 Sodium superoxide   
963 CCO Dicarbon monoxide 3ΣC∞v
964 CCO Dicarbon monoxide 1ΠC∞v
965 CNO- fulminate 1ΣC∞v
966 NCO isocyanato radical 2ΠC∞v
967 NCO- cyanate 1ΣC∞v
968 SCN thiocyanato radical 2ΠC∞v
969 SCN- thiocyanide anion 1ΣC∞v
970 BO2- Boron dioxide anion 1ΣgD∞h
971 BO2+ Boron dioxide cation 3ΣgD∞h
972 N2O Nitrous oxide 1ΣC∞v
973 N2O- Nitrous oxide anion 2A'Cs
974 N2O+ Nitrous oxide cation 2ΠC∞v
975 NNS Nitrogen sulfide 1ΣC∞v
976 PPO Phosphorus oxide phosphide 1ΣC∞v
977 CO2 Carbon dioxide 1ΣgD∞h
978 CO2- Carbon dioxide anion 2A1C2v
979 CO2+ Carbon dioxide cation 2ΠgD∞h
980 CO2+ Carbon dioxide cation 2ΠC∞v
981 OCS Carbonyl sulfide 1ΣC∞v
982 OCS+ Carbonyl sulfide cation 2ΠC∞v
983 CS2 Carbon disulfide 1ΣgD∞h
984 CS2- Carbon disulfide anion 2A1C2v
985 CS2+ Carbon disulfide cation 2ΠD∞h
986 TiO2 Titanium dioxide 1A1C2v
987 SiS2 Silicon disulfide 1ΣGD∞h
988 GeO2 Germanium dioxide 1ΣgD∞h
989 OCSe Carbonyl selenide 1ΣC∞v
990 SCSe Carbon sulfide selenide   
991 GeS2 Germanium disulfide 1ΣGD∞h
992 CSe2 Carbon diselenide 1A1D∞h
993 NO2 Nitrogen dioxide 2A1C2v
994 NO2- Nitrogen dioxide anion 1A1C2v
995 NO2+ Nitrogen dioxide cation 1ΣGD∞h
996 NSO sulfinyl amidogen   
997 PO2- Phosphorus dioxide anion 1A1C2v
998 PO2+ Phosphorus dioxide cation 1ΣGD∞h
999 SNO Nitrogen oxide sulfide   
1000 AsO2 Aresenic dioxide 2A1C2v
1001 O3 Ozone 1A1Cs
1002 O3- Ozone anion 2B1C2v
1003 O3+ Ozone cation 2A1C2v
1004 SO2 Sulfur dioxide 1A1C2v
1005 SO2- Sulfur dioxide anion 2B1C2v
1006 SO2+ Sulfur dioxide cation 2A1C2v
1007 SSO Disulfur monoxide 1A'Cs
1008 S3 Sulfur trimer 1A1C2v
1009 S3 Sulfur trimer   
1010 S3- Sulfur trimer anion 2B1C2v
1011 S3+ Sulfur trimer cation 2B2C2v
1012 SeO2 Selenium dioxide 1A1C2v
1013 SeO2+ Selenium dioxide cation 2A1C2v
1014 HCCO ketenyl radical 2ΠC∞v
1015 HCCO ketenyl radical 2A"Cs
1016 HCNO fulminic acid 1ΣC∞v
1017 HCNO fulminic acid 1A'Cs
1018 HOCN cyanic acid 1A'Cs
1019 HNCS Isothiocyanic acid   
1020 HNCS Isothiocyanic acid   
1021 HSCN thiocyanic acid 1A'Cs
1022 HCO2- formate anion 1A1C2v
1023 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1024 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1025 HCOO formate neutral radical 2A'Cs
1026 HOCO Hydrocarboxyl radical 1A'cis
1027 HOCO Hydrocarboxyl radical 1A'trans
1028 HOCO+ Hydrocarboxyl cation 1A'Cs
1029 HNO2+ nitrous acid cation 2A'Cs
1030 O3H+ protonated ozone 1A'Cs
1031 O3H+ protonated ozone   
1032 SO2H+ protonated sulfur dioxide 1A'Cs
1033 C2H2O Oxirene 1A1C2v
1034 CH2CO Ketene 1A1C2v
1035 CH2CO+ Ketene cation 2B1C2v
1036 CH2CS Thioketene   
1037 Be(OH)2 Beryllium hydroxide   
1038 Be(OH)2 Beryllium hydroxide   
1039 Be(OH)2 Beryllium hydroxide   
1040 Mg(OH)2 Magnesium dihydroxide 1AC2
1041 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1042 NH2NO Nitrosamide 1AC1
1043 CH2O2 Dioxirane 1A1C2v
1044 H2COO Dioxymethyl radical 2A'Cs
1045 H2COO+ dioxymethyl cation 2A'Cs
1046 HCOOH Formic acid 1A'Cs
1047 HCOOH Formic acid   
1048 H2O3 Hydrogen trioxide 1AC2
1049 HSSSH trisulfane 1AC2
1050 HSSSH trisulfane 1A'Cs
1051 NaOCH3 Sodium methoxide 1A1C3v
1052 CH2BOH hydroxy(methylene)borane 1A'Cs
1053 BH3CO Borane carbonyl 1A1C3v
1054 CH3BO Borane, methyloxo- 1A1C3v
1055 CH2CHO Vinyloxy radical 2A"Cs
1056 CH2COH+ ketene, protonated   
1057 CH3CO Acetyl radical 2A'Cs
1058 CH3CO+ acetyl cation 1A1C3v
1059 CH2NOH formaldoxime 1A'Cs
1060 CH3NO nitrosomethane 1A'Cs
1061 CHONH2 formamide 1A'Planar
1062 CHONH2 formamide 1ANon-Planar
1063 CNOH3 1,2-oxaziridine 1AC1
1064 HOCHNH hydroxymethylimine 1A'CS H all up
1065 HOCHNH hydroxymethylimine 1A'CS OH down
1066 HOCHNH hydroxymethylimine 1A'CS CH up
1067 CHSNH2 thioformamide   
1068 NHCHSH Methanimidothioic acid   
1069 CH2OOH CH2OOH radical 2AC1
1070 CH3OO methylperoxy radical 2A"Cs
1071 CH3OO- methylperoxy anion 1A'Cs
1072 CH3OO+ methylperoxy cation 1A'Cs
1073 C2H4O Ethylene oxide 1A1C2v
1074 C2H4O+ ethylene oxide cation   
1075 CH2CHOH ethenol 1A'Cs
1076 CH3CHO Acetaldehyde 1A'Cs
1077 CH3CHO+ acetaldehyde cation   
1078 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1079 C2H4S Thiirane 1A1C2v
1080 CH2CHSH Ethenethiol   
1081 CH3CHS Thioacetaldehyde 1A'C1
1082 H2CONH2+ protonated formamide 1A'Cs
1083 NH2CHOH+ Formamide, O-protonated   
1084 CH2(OH)2 methanediol 1AC2
1085 CH3SSH Hydrogen methyl disulfide   
1086 HSCH2SH Methanedithiol   
1087 C2H4OH+ ethylene oxide, protonated 1A'Cs
1088 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1089 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1090 CH3CH2O Ethoxy radical 2A'Cs
1091 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1092 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1093 CH3OCH2 methoxymethyl radical 2AC1
1094 NH2CH2OH aminomethanol   
1095 CH3CH2SH ethanethiol 1A'Cs
1096 CH3CH2SH ethanethiol 1AC1
1097 CH3SCH3 Dimethyl sulfide 1A1C2v
1098 CH3SCH3+ dimethyl sulfide cation   
1099 CH3SeCH3 dimethylselenide 1A1C2v
1100 CuF2 Copper difluoride 2ΠgD∞h
1101 ZnF2 Zinc difluoride 1ΣGD∞h
1102 CNF iso cyanogen fluoride 1ΣC∞v
1103 BrCN Cyanogen bromide 1ΣC∞v
1104 FBO Boron monofluoride monoxide   
1105 BeF2 Beryllium fluoride 1ΣgD∞h
1106 MgF2 Magnesium fluoride 1ΣgD∞h
1107 BeCl2 Beryllium chloride 1ΣgD∞h
1108 CaCl2 Calcium Chloride 1ΣgD∞h
1109 ZnCl2 Zinc dichloride 1ΣGD∞h
1110 BeBr2 Beryllium bromide   
1111 CaBr2 Calcium dibromide   
1112 FCO Carbonyl fluoride 2A'Cs
1113 FCO+ Carbonyl fluoride cation 1ΣC∞v
1114 ClCO carbonyl monochloride 2A'Cs
1115 BF2 Boron difluoride radical 2A1C2v
1116 FNO Nitrosyl fluoride 1A'Cs
1117 ClNO Nitrosyl chloride 1A'Cs
1118 FNS Thionitrosyl fluoride 1A'Cs
1119 FSN Thiazyl fluoride 1A'Cs
1120 OPCl Phosphorus oxychloride   
1121 BrNO Nitrosyl bromide 1A'Cs
1122 CF2 Difluoromethylene 1A1D∞h
1123 CF2 Difluoromethylene 3B1C2v
1124 CF2- Difluoromethylene anion 2B1C2v
1125 CF2+ Difluoromethylene cation 2A1C2v
1126 CFCl chlorofluoromethylene 1A'Cs
1127 SiF2 Silicon difluoride 1A1C2v
1128 SiF2 Silicon difluoride 3B1C2v
1129 SiF2+ Silicon difluoride cation 2A1C2v
1130 CCl2 dichloromethylene 1A1C2v
1131 CCl2- dichloromethylene anion 2B1C2v
1132 CCl2+ dichloromethylene cation 2A1C2v
1133 GeF2 Germanium difluoride 1A1C2v
1134 GeCl2 Germanium dichloride 1A1C2v
1135 CBr2 dibromomethylene 1A1C2v
1136 CBr2 dibromomethylene 3B1C2v
1137 FOO+ Fluorine dioxide cation   
1138 ClOO+ chloroperoxy cation 1A'Cs
1139 OClO Chlorine dioxide 2B1D∞h
1140 OClO- Chlorine dioxide anion 1A'Cs
1141 OClO+ Chlorine dioxide cation 1A1C2v
1142 ClSO Sulfur chloride oxide 2A"Cs
1143 BrOO Bromine dioxide   
1144 OBrO Bromine dioxide radical 2B1C2v
1145 NF2+ Difluoroamino cation 1A1C2v
1146 PF2 Phosphorus difluoride   
1147 PF2+ Phosphorus difluoride cation   
1148 FClO chlorosyl fluoride 1A'Cs
1149 ClOF Chlorine hypofluorite 1A'Cs
1150 SF2 sulfur difluoride 1A1C2v
1151 SF2- sulfur difluoride anion 2A'Cs
1152 SF2- sulfur difluoride anion 2ΠD∞h
1153 SF2+ sulfur difluoride cation 2B1C2v
1154 SCl2 Sulfur dichloride 1A1C2v
1155 SeF2 Selenium difluoride   
1156 BrOCl Bromine hypochlorite 1A'Cs
1157 SeCl2 Selenium Dichloride   
1158 SBr2 Sulfur dibromide   
1159 SeBr2 Selenium dibromide   
1160 BrOBr Bromine oxide 1A1C2v
1161 F3- trifluoride anion 1ΣgD∞h
1162 Cl3- trichloride anion 1ΣgD∞h
1163 Br3- tribromide anion   
1164 SFCl Sulfur chloride fluoride   
1165 HCCF Fluoroacetylene 1ΣC∞v
1166 HCCF+ fluoroacetylene cation 2ΠC∞v
1167 HCCCl Chloroacetylene 1ΣC∞v
1168 HCCBr bromoacetylene 1ΣC∞v
1169 HFCO formyl fluoride 1A'Cs
1170 HFCO+ formyl fluoride cation 2A'Cs
1171 COHCl Formyl chloride 1A'Cs
1172 COHBr Formyl bromide 1A'Cs
1173 CHCl2 dichloromethyl radical 2B1C2v
1174 CHCl2 dichloromethyl radical 2A'Cs
1175 CHF2 difluoromethyl radical 2ACs
1176 CHF2+ difluoromethyl cation   
1177 CHFCl Chlorofluoromethyl radical   
1178 CHFCl+ Chlorofluoromethyl cation   
1179 CHCl2+ dichloromethyl cation   
1180 CHBr2 dibromomethyl radical   
1181 HOClO Chlorous acid 1AC1
1182 HOClO Chlorous acid 1A'Cs
1183 NHF2 difluoramine   
1184 NHCl2 dichloroamine   
1185 CH2F2 Methane, difluoro- 1A1C2v
1186 CH2FCl fluorochloromethane 1A'Cs
1187 SiH2F2 difluorosilane   
1188 CH2Cl2 Methylene chloride 1A1C2v
1189 CH2BrF Methane, bromofluoro- 1A'Cs
1190 CH2BrCl Methane, bromochloro- 1A'Cs
1191 CH2Br2 dibromomethane 1A1C2v
1192 SiH2Cl2 dichlorosilane 1A1C2v
1193 CH3MgBr Methyl Magnesium Bromide   
1194 CH2CHF Ethene, fluoro- 1A'Cs
1195 CH2FOH fluoromethanol   
1196 CH3OCl methyl hypochlorite 1A'Cs
1197 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1198 CHClCH3 1-chloroethyl radical 2AC1
1199 C2H5Br Ethyl bromide 1A'Cs
1200 KrF2 Krypton difluoride 1ΣGD∞h
1201 B4H10 Tetraborane(10) 1A1C2v
1202 C4 Carbon tetramer 3ΣgD∞h
1203 C4 Carbon tetramer   
1204 C4+ Carbon tetramer cation 2ΠgD∞h
1205 C4H2 Diacetylene 1ΣgD∞h
1206 C4H2 Diacetylene 1AGC∞v
1207 C4H2+ diacetlyene cation 2ΠgD∞h
1208 C2H3CCH 1-Buten-3-yne 1A'C1
1209 C4H4 cyclobutadiene 1AgD2h
1210 C4H4 Tetrahedrane   
1211 H2CCCCH2 Butatriene 1AgD2h
1212 C4H6 1-Methylcyclopropene 1AC1
1213 CH2CHCHCH2 1,3-Butadiene 1AC2
1214 CHCCH2CH3 1-Butyne 1A'Cs
1215 CH3CHCHCH2 methylallyl radical 2A"Cs
1216 C4H8 methylcyclopropane 1A'Cs
1217 CH2CHCH2CH3 1-Butene 1AC1
1218 Al(CH3)3 trimethyl aluminum 1A'C3h
1219 CH3CH2CH2CH3 Butane 1AgAnti
1220 CH3CH2CH2CH3 Butane 1AGauche
1221 Li3N trilithium nitride 1A'D3h
1222 Li3N trilithium nitride 1A1C3v
1223 C2N2 Cyanogen 1ΣgD∞h
1224 C2N2+ Cyanogen cation 2ΠgD∞h
1225 As4 Arsenic tetramer 1A1Td
1226 HCCCN Cyanoacetylene 1ΣC∞v
1227 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1228 H2CNCN cyanamide, methylene   
1229 HNCCNH Ethenediimine   
1230 C3H3N+ acrylonitrile cation 2A"Cs
1231 CH3N3 methyl azide 1A'Cs
1232 NH2CCNH2 Diaminoacetylene 1AC2
1233 NH2CCNH2 Diaminoacetylene 1A1D2d
1234 NH2CH2CN Aminoacetonitrile 1A'Cs
1235 CH3NHN2+ methyl azide, protonated 1AC1
1236 C2H5CN ethyl cyanide 1A'Cs
1237 CH5N3 Guanidine 1AC1
1238 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1239 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1240 H2NCHCHNH2 diaminoethylene   
1241 CH6N3+ guanidinium 1A1'D3h
1242 CH6N3+ guanidinium 1A1D3
1243 CH7N3 triaminomethane   
1244 C4H8 cyclobutane 1A1D2d
1245 C2H8N2 Ethylenediamine 1AgC2h
1246 CH3NHNHCH3 dimethyl hydrazine 1AC2
1247 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1248 P(CH3)3 trimethylphosphine 1A1C3v
1249 N(SiH3)3 trisilylamine   
1250 As(CH3)3 trimethyl arsine 1A1C3v
1251 (CH3)3NH+ protonated trimethyl amine   
1252 C3H7NH3+ n-propylamine, protonated 1A'Cs
1253 Na2O2 disodium dioxide   
1254 K2O2 dipotassium dioxide   
1255 C3O Tricarbon monoxide 1ΣC∞v
1256 ONNO NO dimer 1Agtrans C2H
1257 ONNO NO dimer 1A1cis C2V
1258 S2N2 Disulfur dinitride 1AGD2h
1259 CO3-- carbonate 1A1'D3h
1260 CS3-- Carbonotrithioate   
1261 NO3- nitrate anion 1A1'D3h
1262 NO3+ nitrogen trioxide cation 1A1C2v
1263 NO3+ nitrogen trioxide cation 1A1'D3h
1264 SO3 Sulfur trioxide 1A1'D3h
1265 SO3- Sulfur trioxide anion 2A1pyramidal
1266 SO3- Sulfur trioxide anion 2A2"planar
1267 SO3-- Sulfate dianion   
1268 SO3+ Sulfur trioxide cation 2A2'D3h
1269 SeO3 selenium trioxide 1A1'D3h
1270 S4 Sulfur tetramer   
1271 S4 Sulfur tetramer   
1272 S4 Sulfur tetramer   
1273 HCO3- bicarbonate anion   
1274 HNO3 Nitric acid 1A'Cs
1275 HSO3 Hydroxysulfonyl radical 2AC1
1276 NH2NO2 nitramide 1A'Cs
1277 C3H2O Propadienal   
1278 C3H2O Propadienal   
1279 C2H2O2 Ethanedial 1AgC2h
1280 H2CO3 Carbonic acid 1A1C2v
1281 H2NO3+ Nitric Acid, Protonated 1A1C2v
1282 H2SO3 Sulfurous acid 1A'Cs
1283 CH3NCO methylisocyante   
1284 HOCH2CN cyanomethanol   
1285 CH3COO- acetate anion 1A'eclipsed
1286 CH3NO2 Methane, nitro- 1A'Cs
1287 NH2COOH Carbamic acid 1A'Cs
1288 NH2COOH Carbamic acid 1AC1
1289 H3BO3 Boric acid 1A'C3h
1290 H3AlO3 Aluminum hydroxide   
1291 H3CO3+ carbonic acid, protonated 1A'C3h
1292 C3H4O allenol 1A'Cs
1293 CH2CHCHO Acrolein 1A'Cs
1294 CH2CHCHO Acrolein   
1295 NH2CONH2 Urea 1AC2
1296 NH2CONH2 Urea 1A'Cs
1297 NH2CONH2 Urea 1A1C2v
1298 C2H4O2 1,3-dioxetane 1AgD2h
1299 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1300 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1301 NH3COOH+ protonated Carbamic acid 1A'Cs
1302 CH3COCH2 Acetonyl radical 2A"Cs
1303 CH2C(OH)NH2 1-amino vinyl alchohol   
1304 CH3C(OH)=NH Ethaninidic acid   
1305 CH3CHNOH Acetaldoxime 1A'CS cis
1306 HCONHCH3 N-methylformamide 1A'CS cis
1307 HCONHCH3 N-methylformamide 1A'CS trans
1308 CH3CSNH2 Ethanethioamide   
1309 CH5N2O+ urea, N-protonated 1A'Cs
1310 H2NCOHNH2+ urea, protonated 1A'Cs
1311 C2H5OO ethylperoxy radical 2A'Cs
1312 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1313 C3H5OH Cyclopropanol 1AC1
1314 C3H6O 2-Propen-1-ol 1AC1
1315 C3H6O Acetone enol 1A'Cs
1316 C3H6O Oxetane 1A1C2v
1317 C3H6O Oxetane 1A'Cs
1318 CH3CH2CHO Propanal 1A'Cs
1319 CH3COCH3- acetone anion 2A'Cs
1320 CH3CSCH3 Thioacetone 1A1C2v
1321 CH3OOCH3 dimethylperoxide 1AgC2h
1322 CH3SSCH3 Disulfide, dimethyl 1AC2
1323 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1324 C3H7OH 1-Propanol   
1325 CH3OC2H5 Ethane, methoxy- 1A'Cs
1326 Li2F2 Lithium fluoride dimer   
1327 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1328 FNO2 Nitryl fluoride 1A1C2v
1329 FONO Nitrosyl hypofluorite 1A'CS cis
1330 ClONO chlorine nitrite 1A'CS cis
1331 BrONO Bromine nitrite 1A'CS trans
1332 CF2O Carbonic difluoride 1A1C2v
1333 CF2O+ Carbonic difluoride cation   
1334 COFCl Carbonic chloride fluoride 1A'Cs
1335 Cl2CS Thiophosgene 1A1C2v
1336 COBr2 Carbonic dibromide 1A1C2v
1337 BF3 Borane, trifluoro- 1A'D3h
1338 BF3- Borane, trifluoro- anion 2A1D3h
1339 BF3- Borane, trifluoro- anion 2A1C3v
1340 BF3+ boron trifluoride cation 2A2'D3h
1341 BF3+ boron trifluoride cation 2B2C2v
1342 BF3+ boron trifluoride cation   
1343 AlF3 Aluminum trifluoride 1A1'D3h
1344 BClF2 Chlorodifluoroborane   
1345 ScF3 Scandium trifluoride 1A1'D3h
1346 BCl3 Borane, trichloro- 1A1'D3h
1347 BCl3+ Boron Trichloride cation   
1348 GaF3 Gallium trifluoride 1A1'D3h
1349 GaCl3 Gallium trichloride 1A1'D3h
1350 BBr3 Boron tribromide 1A1'D3h
1351 ClO3- chlorate anion 1A1C3v
1352 CF3- Trifluoromethyl anion 1A1C3v
1353 CF3+ Trifluoromethyl cation 1A1'D3h
1354 CF2Cl difluorochloromethyl radical   
1355 SiF3 Silicon trifluoride radical 2A1C3v
1356 SiF3+ Silicon trifluoride cation 1A1'D3h
1357 CFCl2 dichlorofluoromethyl radical   
1358 CCl3- Trichloromethyl anion 1A1C3v
1359 CCl3+ Trichloromethyl cation 1A1'D3h
1360 SiCl3 trichlorosilyl radical 2A1C3v
1361 SiCl3+ trichlorosilyl cation 1A1'D3h
1362 CBr3 tribromomethyl radical   
1363 FOOF Perfluoroperoxide 1AC2
1364 ClO2F Chloryl fluoride 1A'Cs
1365 F2SO Thionyl Fluoride 1A'Cs
1366 ClOOCl Dichlorine dioxide 1AC2
1367 FSSF Difluorodisulfane 1AC2
1368 S2F2 Thio-thionyl fluoride 1A'Cs
1369 SOCl2 thionyl chloride 1A'Cs
1370 SSCl2 Thiothionyl chloride   
1371 SeOCl2 selenium oxychloride 1A'Cs
1372 NF3 Nitrogen trifluoride 1A1C3v
1373 NF3- Nitrogen trifluoride anion 2A1C3v
1374 NF3- Nitrogen trifluoride anion 2ACs
1375 NF3+ Nitrogen trifluoride cation 2A1C3v
1376 NCl3 nitrogen trichloride 1A1C3v
1377 AsF3 Arsenic trifluoride 1A1C3v
1378 AsCl3 Arsenous trichloride 1A1C3v
1379 NBr3 Nitrogen Tribromide 1A1C3v
1380 PBr3 Phosphorus tribromide 1A1C3v
1381 SF3 Sulfur trifluoride 2A'Cs
1382 ClF3 Chlorine trifluoride 1A1'D3h
1383 ClF3 Chlorine trifluoride 1A1C2v
1384 BrF3 Bromine trifluoride 1A1C2v
1385 HClO3 Chloric Acid 1A'Cs
1386 HClO3 Chloric Acid 1AC1
1387 CHF3 Methane, trifluoro- 1A1C3v
1388 CHF2Cl difluorochloromethane 1A'Cs
1389 SiHF3 trifluorosilane   
1390 CHFCl2 fluorodichloromethane 1A'Cs
1391 CDCl3 trichloromethane-d 1A1C3v
1392 CHBrF2 Methane, bromodifluoro- 1A'Cs
1393 CHFClBr fluorochlorobromomethane 1AC1
1394 CHBrCl2 Methane, bromodichloro- 1A'Cs
1395 CHBr2F dibromofluoromethane   
1396 CHClBr2 Methane, dibromochloro- 1A'Cs
1397 CHBr3 bromoform 1A1C3v
1398 NF3H+ protonated nitrogen trifluoride 1A1C3v
1399 AsF3H+ Arsenic trifluoride, protonated   
1400 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1401 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1402 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1403 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1404 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1405 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1406 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1407 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1408 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1409 C2H4F2 1,2-difluoroethane 1AgC2H anti
1410 C2H4F2 1,2-difluoroethane 1AC2 gauche
1411 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1412 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1413 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1414 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1415 CH2BrCH2Cl 1-bromo-2-chloroethane   
1416 CH2BrCH2Cl 1-bromo-2-chloroethane   
1417 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1418 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1419 CH2CHCH2F Allyl Fluoride   
1420 CH2CHCH2F Allyl Fluoride   
1421 CH3CHCHF trans-1-Fluoro-1-propene   
1422 C3H5Cl 1-Propene, 3-chloro- 1AC1
1423 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1424 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1425 CH2FCH2OH 2-fluoroethanol   
1426 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1427 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1428 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1429 CH2FCH2CH3 1-Fluoropropane   
1430 CH3CHFCH3 2-Fluoropropane 1A'Cs
1431 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1432 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1433 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1434 CH3CH2CH2Br n-propyl bromide 1A'Cs
1435 CH3CHBrCH3 i-propyl bromide 1A'Cs
1436 B5H9 pentaborane9   
1437 C5H4 pentatetraene   
1438 C5H5 cyclopentadienyl radical 2B1C2v
1439 C5H5- cylopentadienyl anion 1A1'D5h
1440 C5H6 Propellane 1A1D3h
1441 C5H7 cyclopentenyl radical 2A2C2v
1442 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1443 C5H8 1,4-Pentadiene 1AC2
1444 C5H8 1-pentyne 1A'Cs
1445 C5H8 Bicyclo[1.1.1]pentane   
1446 C5H8 Ethenylcyclopropane 1A'Cs
1447 CH2CHCH2CH2CH3 1-pentene 1AC1
1448 CH2CHCH2CH2CH3 1-pentene 1AC1
1449 Si(CH3)4 tetramethylsilane 1A1Td
1450 C3H2N2 Malononitrile 1A1Cs
1451 CH2N4 1H-Tetrazole 1A'Cs
1452 C3H3N2 imidazolyl radical 2B1C2v
1453 C3H3N2- imidizolyl anion 1A1C2v
1454 C4H4N pyrrolide radical 2A2C2v
1455 C4H4N- pyrrolide anion 1A1C2v
1456 C3H4N2 1H-Imidazole 1A'Cs
1457 C3H4N2 2H-Imidazole 1A1C2v
1458 C3H4N2 4H-Imidazole 1A'Cs
1459 C4H5N Pyrrole 1A1C2v
1460 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1461 C4H6N+ pyrrole, beta-protonated 1A'Cs
1462 C4H6N+ pyrrole, protonated 1A1C2v
1463 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1464 CH3CH2CH2CN Butanenitrile 1A'Cs
1465 C4H9N Pyrrolidine 1A'Cs
1466 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1467 NH(C2H5)2 diethylamine 1A'Cs
1468 NC4H12+ tetramethyl ammonium cation 1A1Td
1469 C3O2 Carbon suboxide 1ΣGD∞h
1470 C3O2+ Carbon suboxide cation 2ΠUD∞h
1471 B2O3 diboron trioxide   
1472 B2O3 diboron trioxide   
1473 MgCO3 Magnesium Carbonate 1A1C2v
1474 BeCO3 Beryllium Carbonate 1A1C2v
1475 ONONO Nitrosyl nitrite 1A1C2v
1476 PO4--- phosphate 1A1Td
1477 SO4-- sulfate 1A1Td
1478 HOONO2 peroxy nitric acid 1AC1
1479 HSO4- bisulfate anion 1A'Cs
1480 C3H2O2 Propiolic acid 1A'Cs
1481 CHOCOOH oxo acetic acid 1A'Cs
1482 CHOOCHO diformyl ether   
1483 H2SeO4 Selenic acid 1AC2
1484 C3H3NO Isoxazole 1A'Cs
1485 C3H3NO Oxazole 1A'Cs
1486 C3H3NS Thiazole   
1487 H3PO4 Phosphoric Acid 1AC3
1488 CH3COCCH 3-butyn-2-one 1A'Cs
1489 C4H4Se selenophene   
1490 C3H4O2 Methyl glyoxal 1A'Cs
1491 C3H4O2 propanedial 1AC1
1492 C3H4O2 propenalol 1A'Cs
1493 HOCHCCHOH allenediol 1AC2
1494 C2H4O3 1,2,3-trioxolane 1A'Cs
1495 C2H4O3 trioxolane124 1AC2
1496 HOCH2COOH Hydroxyacetic acid 1ACs
1497 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1498 CH3OCH2CN Methoxyacetonitrile 1AC1
1499 H2NCH2COOH Glycine 1A'Cs
1500 CH3SO2NH2 methanesulfonamide 1A'Cs
1501 C4H6O cis-2-butenal 1ACs
1502 C4H6O Furan, 2,5-dihydro- 1A1Cs
1503 CH2CHOCHCH2 Vinyl ether 1AC1
1504 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1505 CH2CHSCHCH2 Divinyl sulfide   
1506 CH3CH2COOH Propanoic Acid 1A'Cs
1507 CH3COOCH3 methyl acetate 1A'Cs
1508 HCOOC2H5 Ethyl formate 1A'Cs
1509 C2H6O2S Dimethyl sulfone 1A1C2v
1510 CH3SSSCH3 dimethyl trisulfide 1AC2
1511 C3H7NO dimethylformamide 1A'Cs
1512 C4H8O Cyclobutanol 1A'C1
1513 C4H8S Thiophene, tetrahydro- 1AC1
1514 C3H8O2 1,3-Propanediol 1A1C1
1515 C4H10O 1-Butanol 1A'Cs
1516 C4H10O Methyl propyl ether 1AC1
1517 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1518 C4H9SH 1-Butanethiol   
1519 ClONO2 Chlorine nitrate 1A'Cs
1520 BrONO2 Bromine nitrate 1A'Cs
1521 TiCl4 Titanium tetrachloride 1A1Td
1522 ClO4- perchlorate anion 1A1Td
1523 BF4- tetrafluoroboron anion 1A1Td
1524 SO2F2 Sulfuryl fluoride 1A1C2v
1525 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1526 CF2Cl2 difluorodichloromethane 1A1C2v
1527 TiF4 Titanium tetrafluoride 1A1Td
1528 CF3Br Bromotrifluoromethane 1A1C3v
1529 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1530 CBrCl2F bromodichlorofluoromethane   
1531 CBrCl3 Methane, bromotrichloro- 1A1C3v
1532 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1533 GeCl4 Germanium Tetrachloride 1A1Td
1534 CBr2ClF dibromochlorofluoromethane   
1535 CBr2Cl2 dibromodichloromethane 1A1C2v
1536 CFBr3 fluorotribromomethane 1A1C3v
1537 CBr3Cl tribromochloromethane 1A1C3v
1538 CBr4 Carbon tetrabromide 1A1Td
1539 SiBr4 Silicon tetrabromide 1A1Td
1540 GeBr4 Germanium tetrabromide   
1541 ClOF3 Chlorine trifluoride oxide 1A'Cs
1542 SF4 Sulfur tetrafluoride 1A1C2v
1543 SeF4 Selenium tetrafluoride   
1544 SCl4 Sulfur tetrachloride   
1545 C2HF3 Trifluoroethylene 1A'Cs
1546 C2HF3+ Trifluoroethylene cation 2A"Cs
1547 HClO4 perchloric acid 1ACs
1548 CF3OH trifluoromethanol 1A'Cs
1549 CH2ClCCCl 1,3-dichloropropyne   
1550 CHCl2CCH 3,3-dichloropropyne   
1551 CHCl2CHO dichloroacetaldehyde 1AC1
1552 CHCl2CHO dichloroacetaldehyde   
1553 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1554 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1555 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1556 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1557 SiCl3CH3 methyltrichlorosilane 1A1C3v
1558 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1559 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1560 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1561 CH2FCH2CH2F 1,3-difluoropropane   
1562 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1563 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1564 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1565 C2H2N2O Furazan   
1566 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1567 NH3BF3 Amminetrifluoroboron 1A1C3v
1568 C6H2 hexatriyne 1ΣgD∞h
1569 C6H4 Benzyne 1A1C2v
1570 C6H5- phenyl anion 1A1C2v
1571 C6H6 Prismane   
1572 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1573 C6H6 Benzvalene 1A1C2v
1574 C6H6 Dewar Benzene   
1575 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1576 C6H6 Trimethylenecycopropane 1A'D3h
1577 C6H7+ benzene, protonated 1A1C2v
1578 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1579 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1580 C6H10 1,5-Hexadiene 1AgC2
1581 C6H10 3-Hexyne 1A1C2v
1582 C6H10 cyclohexene 1AC2
1583 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1584 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1585 C6H12 (E)-2-Hexene 1AC1
1586 C6H12 (E)-hex-3-ene 1AGCi
1587 C6H12 (Z)-hex-2-ene 1AC1
1588 C6H12 (Z)-hex-3-ene 1AC2
1589 C6H12 2,3-dimethylbut-1-ene 1A'C2
1590 C6H12 Cyclohexane 1Atwist boat
1591 C6H12 hex-1-ene 1A'Cs
1592 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1593 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1594 C4H2N2 Fumaronitrile 1AgC2h
1595 C2H2N4 sym-tetrazine 1AgD2h
1596 C4H4N2 Pyrazine 1AgD2h
1597 B3N3H6 borazine 1A1'D3h
1598 C5H6N+ Pyridinium 1A1C2v
1599 C5H7N Cyclobutanecarbonitrile 1A'Cs
1600 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1601 C5H11N Piperidine 1A'NH axial
1602 Na2CO3 Sodium Carbonate 1A1C2v
1603 MgSO4 Magnesium Sulfate 1A1C2v
1604 N2O4 Dinitrogen tetroxide 1AgD2d
1605 C3H2O3 vinylene carbonate   
1606 C2H2O4 Oxalic Acid 1AgC2h
1607 C2H3NO3 Oxamic acid 1A'H out
1608 C2H3NO3 Oxamic acid 1A'H in
1609 C2H4N2S2 Ethanedithioamide 1AGC2h
1610 C2H4CO3 Ethylene carbonate 1A1C2v
1611 C2H4CO3 Ethylene carbonate 1AC2
1612 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1613 C5H6O 2H-Pyran   
1614 C5H6O 2-methylfuran 1A'Cs
1615 C5H6O 3-Methylfuran 1A'Cs
1616 C5H6O Pentadienal   
1617 C4H6O2 γ–Butyrolactone 1AC1
1618 C4H6O2 2,3-Butanedione 1AgC2h
1619 C4H6O2 Crotonic Acid 1A'Cs
1620 C4H6OS Vinyl sulfoxide 1A'Cs
1621 C3H6O3 1,3,5-Trioxane 1A1C1
1622 C3H6S3 1,3,5-Trithiane 1A1C3v
1623 C4H7NO Ethoxyacetonitrile 1A'Cs
1624 C3H7ONO Propyl nitrite 1A'Cs
1625 C3H7ONO Propyl nitrite 1AC1
1626 CH3CH(NH2)COOH Alanine 1AC1
1627 CH3NHCH2COOH Sarcosine 1AC1
1628 NH2CH2CH2COOH β–alanine 1AC1
1629 C5H8O Cyclopentanone 1AC2
1630 C5H8O Methyl cyclopropyl ketone 1A'Cs
1631 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1632 C4H8O2 1,3-Dioxane 1A'Cs
1633 C4H8O2 Ethyl acetate 1A'Cs
1634 C5H10O 2-methylbutyraldehyde 1AC1
1635 C5H10O 3-Pentanone 1A1C2v
1636 C5H10O Pentanal 1A'C1
1637 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1638 C5H12O 3-Pentanol 1AC1
1639 C4F2 difluorobutadiyne   
1640 ClCOClCO Oxalyl chloride 1AGC2h
1641 B2Cl4 Diboron tetrachloride 1A1D2
1642 C2ClF3 Ethene, chlorotrifluoro-   
1643 CF2CCl2 difluorodichloroethylene 1A1C2v
1644 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1645 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1646 C2Br4 tetrabromoethene   
1647 CF3OF Trifluoromethylhypofluorite 1A'Cs
1648 SiF5- silicon pentafluoride anion   
1649 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1650 AsF5 Arsenic pentafluoride 1A1'D3h
1651 SF5 Sulfur pentafluoride 2A1C4v
1652 SF5+ pentafluoro sulfur cation 1A1'D3h
1653 BrF5 bromine pentafluoride 1A1C4v
1654 ClF5 chlorinepentafluoride 1A1C4v
1655 CF3CHO trifluoroacetaldehyde 1A'Cs
1656 CCl3CHO trichloroacetaldehyde 1A'Cs
1657 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1658 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1659 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1660 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1661 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1662 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1663 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1664 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1665 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1666 CF3COOH trifluoroacetic acid 1A'Cs
1667 C4H3ClO Furan, 2-chloro 1A'Cs
1668 C4H3ClO Furan,3-chloro 1A'Cs
1669 C4H8O2 Butanoic acid 1AC1
1670 C7H7 cycloheptatrienyl radical 2A2C2v
1671 C7H7+ cycloheptatrienyl cation 1A1'D7h
1672 C7H8 Norbornadiene 1A1C2v
1673 C7H12 Norbornane 1A1C2v
1674 C7H14 cycloheptane 1AC2
1675 C7H16 2-methylhexane 1AC1
1676 CH(CN)3 tricyanomethane   
1677 HN=C=C(CN)2 Dicyanoketenimine   
1678 C6H13N 2-Methylpiperidine 1AC1
1679 C6H13N cyclohexanamine 1AC1
1680 C6H15N triethylamine 1AC3
1681 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1682 C5H4O2 furfural 1A'OCCO cis
1683 C5H4O2 furfural 1A'OCCO trans
1684 C6H6O 2,5-Cyclohexadienone 1A1C2v
1685 HO2CCHNH2CH2OH Serine 1AC1
1686 C5H8O2 Acetylacetone 1AC2
1687 C7H10 Norbornene   
1688 C6H10O cyclohexanone 1A'Cs
1689 C6H12O Oxepane   
1690 C3H7OC3H7 di-n-propyl ether 1A1C2v
1691 C3H7OC3H7 di-n-propyl ether 1AC2
1692 F2CCCF2 tetrafluoroallene   
1693 CF3COO- trifluoro acetate anion 1A'Cs
1694 CF3COF trifluoroacetyl fluoride 1A'Cs
1695 PF6 Hexafluorophosphate neutral 2B2C2v
1696 PF6- Hexafluorophosphate ion 1A1GOh
1697 SF6 Sulfur Hexafluoride 1A1GOh
1698 SeF6 Selenium hexafluoride 1A1GOh
1699 SF5Cl sulfur chloropentafluoride 1A1C4v
1700 CF3CHF2 pentafluoroethane 1A'Cs
1701 C6H5F Fluorobenzene 1A1C2v
1702 C6H5Cl chlorobenzene 1A1C2v
1703 C6H5Br bromobenzene 1A1C2v
1704 C8H6 Calicene 1A1C2v
1705 C8H6 benzocyclobutadiene 1A1C2v
1706 C8H6 Pentalene 1AgC2h
1707 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1708 C8H14 Bicyclo[2.2.2]octane 1A1D3
1709 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1710 C6H5CN phenyl cyanide 1A1C2v
1711 C6H12N2 Triethylenediamine 1A1'D3h
1712 S4N4 Tetrasulfur tetranitride   
1713 C6H4O2 parabenzoquinone 1AgD2h
1714 C6H5CHO benzaldehyde 1A'Cs
1715 C5H9NO2 Proline 1AC1
1716 C6H12O2 Methyl pivalate 1AC1
1717 C6H12O2 Hexanoic acid 1A1Cs
1718 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1719 C4F4 tetrafluorcyclobutadiene 1AGC2h
1720 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1721 CF3CF2Cl pentafluorochloroethane 1A'Cs
1722 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1723 C2Cl6 hexachloroethane 1A1gD3d
1724 C6H4F2 orthodifluorobenzene 1A1C2v
1725 C6H4F2 1,4-difluorobenzene 1AgD2h
1726 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1727 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1728 C6H4Cl2 1,4-dichlorobenzene   
1729 C6H5NO nitrosobenzene 1A'Cs
1730 C9H8 Indene 1A'Cs
1731 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1732 C9H20 Nonane 1A1C2v
1733 C(CN)4 tetracyanomethane 1A1Td
1734 C5H4N4 purine 1ACs
1735 C8H7N Indole 1A'Cs
1736 C3H3N3O3 cyanuric acid 1A1'D3h
1737 C6H5COOH benzoic acid 1A'Cs
1738 CH3COC6H5 acetophenone 1AC1
1739 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1740 C3F6 hexafluoropropene   
1741 C6H3F3 Benzene trifluoride 123 1A1C2v
1742 C8H18O 1-Octanol   
1743 C10H8 Azulene 1A1C2v
1744 C10H8 naphthalene 1AgD2h
1745 C10H10 bullvalene   
1746 C6N4 Tetracyanoethylene 1AGD2h
1747 C10H22 Decane 1AGC2h
1748 C4F6 perfluorobutadiene 1AgC2h
1749 C4F6 perfluorobutadiene 1AC2
1750 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1751 C12H8 biphenylene 1AgD2h
1752 C12H10 Heptalene 1AC2
1753 S2F10 disulphur decafluoride   
1754 C14H14 Bibenzyl 1AC2
1755 C12H10N2 azobenzene 1AGC2h
1756 C6H5COC6H5 benzophenone 1AC2
1757 C16H10 Pyrene 1AgD2h
1758 C19H16 Triphenylmethane 1AC3
1759 C24H12 Coronene 1A1GD6h

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 HeH Helium hydride heh  
8 Ca Calcium atom ca  
9 Zn- Zinc atom anion zn-  
10 Zn+ Zinc atom cation zn+  
11 AlH aluminum monohydride alh  
12 BH2 boron dihydride bh2  
13 AlH2 aluminum dihydride alh2  
14 Ti- Titanium atom anion ti-  
15 Ti+ Titanium atom cation ti+  
16 Sn Tin atom sn  
17 Sn+ Tin cation sn+  
18 SnH4 Stannane snh4  
19 Sb Antimony atom sb  
20 NH Imidogen nh  
21 SbH Antimony monohydride sbh  
22 ND2 Amidogen-d2 nd2  
23 PH2 Phosphino radical ph2  
24 ND3 Ammonia-d3 nd3  
25 SbH3 Stibine sbh3  
26 Cr Chromium atom cr  
27 Te Tellurium atom te  
28 Te+ Tellurium atom cation te+  
29 DO Hydroxyl-d od  
30 DS Mercapto-d ds  
31 TeH Telluryl radical teh  
32 D2O Deuterium oxide d2o  
33 D2S Hydrogen sulfide-d2 d2s  
34 H2Te Hydrogen Telluride h2te  
35 Mn Manganese atom mn  
36 I Iodine atom iodine  
37 I- Iodine atom anion iodine-  
38 I+ Iodine atom cation iodine+  
39 DCl Hydrochloric acid-d dcl  
40 HI Hydrogen iodide hi  
41 HI+ Hydrogen iodide cation hi+  
42 H2I+ Iodonium h2i+  
43 Fe Iron atom fe  
44 Xe Xenon atom xe  
45 NeH neon hydrogen neh  
46 XeH+ Xenon, protonated xeh+  
47 Co Cobalt atom cobalt  
48 Ni Nickel atom ni  
49 Al2 Aluminum diatomic al2  
50 BC+ boron monocarbide cation bc+  
51 CH3SiH3 methyl silane ch3sih3  
52 CP Carbon monophosphide cp  
53 SiN Silicon nitride sin  
54 TiN Titanium mononitride tin  
55 SbN Antimony nitride sbn  
56 HCP Phosphaethyne hcp  
57 HPO Hydrogen phosphorus oxide hpo  
58 P2H4 Diphosphine p2h4  
59 CH3PH2 Methyl phosphine ch3ph2  
60 CuO Copper Monoxide cuo  
61 BeS beryllium sulfide bes  
62 MgO magnesium oxide mgo  
63 MgS magnesium sulfide mgs  
64 AlO Aluminum monoxide alo  
65 BS boron sulfide bs  
66 AlS Aluminum sulfide als  
67 SiO+ silicon monoxide cation sio+  
68 CSe+ Carbon monoselenide cation cse+  
69 SeO+ selenium monoxide cation seo+  
70 TeO Tellurium monoxide teo  
71 Te2 Tellurium diatomic te2  
72 NaOH sodium hydroxide naoh  
73 MgOH magnesium hydroxide mgoh  
74 CaOH Calcium monohydroxide caoh  
75 CH3O Methoxy radical ch3o  
76 CH3S thiomethoxy ch3s  
77 CH3SeH Methane selenol ch3seh  
78 H2ONH3 Water Ammonia Dimer h2onh3  
79 NaBr Sodium Bromide nabr  
80 LiI Lithium Iodide lii  
81 NaI Sodium Iodide nai  
82 KI Potassium Iodide ki  
83 BeF Beryllium monofluoride bef  
84 BeCl beryllium monochloride becl  
85 MgF Magnesium monofluoride mgf  
86 CaF Calcium monofluoride caf  
87 MgCl magnesium monochloride mgcl  
88 CaCl calcium monochloride cacl  
89 ZnF- Zinc monofluoride anion znf-  
90 ZnF+ Zinc monofluoride cation znf+  
91 BCl boron monochloride bcl  
92 AlI Aluminum monoiodide ali  
93 CCl carbon monochloride ccl  
94 NF nitrogen fluoride nf  
95 PF phosphorus monofluoride pf  
96 PCl phosphorus chloride pcl  
97 SbF Antimony monofluoride sbf  
98 SbCl Antimony monochloride sbcl  
99 IO Iodine monoxide io  
100 IF Iodine monofluoride if  
101 ICl Iodine monochloride icl  
102 IBr Iodine monobromide ibr  
103 I2 Iodine diatomic i2  
104 I2+ Iodine diatomic cation i2+  
105 DOCl Hypochlorous acid-d docl  
106 HOI Hypoiodous acid hoi  
107 FHF Hydrogen difluoride fhf  
108 H2F2 Hydrogen fluoride dimer h2f2  
109 CH3Cl+ Methyl chloride cation ch3cl+  
110 CH3I methyl iodide ch3i  
111 SiH3I Silyl Iodide sih3i  
112 C3H3 Propargyl radical propargyl  
113 C3H3- Propargyl anion c3h3-  
114 CuCN Copper cyanide cucn  
115 HCNN diazomethyl radical hcnn  
116 CH2NN diazomethane ch2nn  
117 C2H5N Aziridine c2h5n  
118 NH2BHNH2 diaminoborane nh2bhnh2  
119 CH3NHCH3 Dimethylamine ch3nhch3  
120 NH2CH2NH3+ diaminoethane, protonated pdam  
121 BO2 Boron dioxide bo2  
122 SiO2 silicon dioxide sio2  
123 SCTe Carbon sulfide Telluride scte  
124 PO2 Phosphorus dioxide po2  
125 TeO2 Tellurium Dioxide teo2  
126 CS2H+ Carbon disulfide, protonated cs2h+  
127 HNCO Isocyanic acid hnco  
128 HNNO nitrosoazane hnno  
129 HNO2 Nitrous acid hno2  
130 HCCOH ethynol hccoh  
131 CH3CO- Acetyl anion ch3co-  
132 NH3CHO+ Formamide, N-Protonated nh3cho+  
133 CH3OOH Methyl peroxide ch3ooh  
134 H2OH2CO water formaldehyde dimer h2oh2co  
135 CH3CH2OH Ethanol etoh  
136 CH3OCH3 Dimethyl ether meome  
137 CH3OHH2O methanol water dimer ch3ohh2o  
138 H2OCH3OH water methanol dimer h2och3oh  
139 FCN Cyanogen fluoride fcn  
140 ClCN chlorocyanogen clcn  
141 ICN Cyanogen iodide icn  
142 MgCl2 Magnesium dichloride mgcl2  
143 CaF2 Calcium difluoride caf2  
144 INO Nitrosyl iodide ino  
145 SiCl2 Dichlorosilylene sicl2  
146 FOO Dioxygen monofluoride radical foo  
147 ClOO chloroperoxy radical cloo  
148 ClS2 Sulfur chloride cls2  
149 NF2 Difluoroamino radical nf2  
150 F2O Difluorine monoxide f2o  
151 Cl2O Dichlorine monoxide cl2o  
152 I3- triiodide i3-  
153 BHF2 Difluoroborane bhf2  
154 BHCl2 Borane, dichloro- bhcl2  
155 CH2FI fluoroiodomethane ch2fi  
156 CH2ClI chloroiodomethane ch2cli  
157 CH2BrI bromoiodomethane ch2bri  
158 CH2I2 Diiodomethane ch2i2  
159 CH2CHF+ fluoroethene cation ch2chf+  
160 C2H3Cl Ethene, chloro- ch2chcl  
161 C2H3Br vinyl bromide c2h3br  
162 C2H3I Vinyl iodide c2h3i  
163 C2H5F fluoroethane c2h5f  
164 CH3CH2Cl Ethyl chloride c2h5cl  
165 CH3SiFH2 fluoromethylsilane ch3sifh2  
166 C2H5I Ethyl iodide c2h5i  
167 XeF2 Xenon difluoride xef2  
168 C4H6 Cyclobutene c822355  
169 C4H6 Methylenecyclopropane c6142730  
170 CH2CCHCH3 1,2-Butadiene butad12  
171 CH3CCCH3 2-Butyne c503173  
172 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
173 CH3CHCHCH3 2-Butene, (E)- bute2e  
174 CH3CHCHCH3 2-Butene, (Z)- bute2z  
175 B(CH3)3 trimethylborane bme3  
176 C(CH3)3 Tert-butyl radical tbutyl  
177 CH2CH(CH3)2 Isobutyl radical isobutyl  
178 CH3CHCH2CH3 2-Butyl radical butyl2  
179 CH3CH(CH3)CH3 Isobutane isobutane  
180 SiH(CH3)3 trimethylsilane trimsi  
181 P4 Phosphorus tetramer p4  
182 C3H3N acrylonitrile ch2chcn  
183 C3H7N Cyclopropylamine cpram  
184 C3H7N Azetidine azet  
185 CH3CH(NH2)CH3 2-Propanamine pram2  
186 N(CH3)3 Trimethylamine trimeam  
187 Li2O2 dilithium dioxide li2o2  
188 B2O2 Diboron dioxide b2o2  
189 NO3 Nitrogen trioxide no3  
190 TeO3 Tellurium trioxide teo3  
191 C2H2CO cyclopropenone c2h2co  
192 HCCCHO 2-propynal hcccho  
193 C2H2O2+ Ethanedial cation c2h2o2+  
194 H2CS3 thiocarbonic acid h2cs3  
195 C2H3NO Nitrosoethylene c2h3no  
196 CH3ONO Methyl nitrite ch3ono  
197 C3H4O 2-Propyn-1-ol c107197  
198 C3H4O Cyclopropanone cpone  
199 C3H4O Methylketene c6004440  
200 NH2CONH2+ Urea cation urea+  
201 NH2CSNH2 Thiourea thiourea  
202 CH3COOH Acetic acid ch3cooh  
203 CH3OCHO methyl formate ch3ocho  
204 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
205 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
206 HCOOHH2O Formic acid water dimer hcoohh2o  
207 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
208 CH3CONH2 Acetamide acetamide  
209 C3H6O Propylene oxide prox  
210 CH3COCH3 Acetone acetone  
211 C3H6S Thietane thietane  
212 C3H6S Thiirane, methyl- methiirane  
213 C2H6O2 1,2-Ethanediol ethdiol  
214 CH3SOCH3 Dimethyl sulfoxide dmso  
215 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
216 CH3COHCH3+ acetone, protonated acetoneh+  
217 CH3CHOHCH3 Isopropyl alcohol isoproh  
218 C3H7SH 1-Propanethiol prsh  
219 CH3CHSHCH3 2-Propanethiol isoprsh  
220 CH3SCH2CH3 Ethane, (methylthio)- etsme  
221 H2OCH3OCH3 water dimethylether dimer h2och3och3  
222 Na2F2 Sodium Fluoride Dimer na2f2  
223 Na2Cl2 Disodium dichloride na2cl2  
224 C2F2 difluoroacetylene c2f2  
225 C2Cl2 dichloroacetylene c2cl2  
226 ClNO2 Nitryl chloride clno2  
227 N2F2 (Z)-Difluorodiazene n2f2_z  
228 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
229 CCl2O Phosgene cl2co  
230 AlF2Cl Aluminum chloride difluoride alclf2  
231 AlFCl2 Aluminum dichloride fluoride alcl2f  
232 AlCl3 Aluminum trichloride alcl3  
233 AlBr3 Aluminum Bromide albr3  
234 ClO3 Chlorine trioxide clo3  
235 BrO3- Bromate anion bro3-  
236 CF3 Trifluoromethyl radical cf3  
237 CCl3 Trichloromethyl radical ccl3  
238 PF3 Phosphorus trifluoride pf3  
239 PCl3 Phosphorus trichloride pcl3  
240 SbF3 Antimony Trifluoride sbf3  
241 SbCl3 Antimony Trichloride sbcl3  
242 AsBr3 Arsenic tribromide asbr3  
243 NI3 Nitrogen triiodide ni3  
244 PI3 Phosphorus triiodide pi3  
245 ClSSCl Disulfur dichloride s2cl2  
246 IF3 iodone trifluoride if3  
247 CHCl3 Chloroform chcl3  
248 SiHCl3 Trichlorosilane sihcl3  
249 CHF2I difluoroiodomethane chf2i  
250 CHFClI fluorochloroiodomethane chfcli  
251 CHCl2I dichloroiodomethane chcl2i  
252 CHI3 Iodoform chi3  
253 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
254 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
255 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
256 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
257 C2H2Br2 1,1-dibromoethene c2h2br2  
258 CH2FCHO Fluoroacetaldehyde ch2fcho  
259 CH3COF Acetyl fluoride ch3cof  
260 CH3COCl Acetyl Chloride ch3cocl  
261 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
262 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
263 CH2CFCH3 2-fluoropropene 2fpro  
264 C3H9O+ trimethyl oxonium cation c3h9o+  
265 C5H6 1,3-Cyclopentadiene c542927  
266 C5H6 1-Buten-3-yne, 2-methyl- c78808  
267 C5H6 3-Penten-1-yne, (E)- c2004695  
268 C5H6 3-Penten-1-yne, (Z)- c1574409  
269 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
270 C5H6 Cyclopropylacetylene c6746947  
271 C5H7 1,3-pentadienyl radical pdyl  
272 C5H8 1,2-Butadiene, 3-methyl- c598254  
273 C5H8 1,2-Pentadiene c591957  
274 C5H8 1,3-Butadiene, 2-methyl- c78795  
275 C5H8 1,3-Pentadiene, (E)- c2004708  
276 C5H8 2,3-Pentadiene c591968  
277 C5H8 Cyclobutane, methylene- c1120565  
278 C5H8 Cyclopentene c142290  
279 CH3CCCH2CH3 2-Pentyne 2pentyne  
280 C5H10 1-Butene, 2-methyl- c563462  
281 C5H10 2-Butene, 2-methyl- c513359  
282 C5H10 2-Pentene, (E)- c646048  
283 C5H10 2-Pentene, (Z)- c627203  
284 C5H10 Cyclopentane c287923  
285 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
286 C5H11 2-Methylbut-2-yl radical c4348350  
287 C5H12 Butane, 2-methyl- buta2  
288 C5H12 Pentane pentane  
289 C5H12 Propane, 2,2-dimethyl- neopentane  
290 N2O3 Dinitrogen trioxide n2o3  
291 C2H3N3 1H-1,2,4-Triazole c288880  
292 C3H4N2 1H-Pyrazole 1hpyraz  
293 C4H5N (E)-2-Butenenitrile c627269  
294 C4H5N (Z)-2-Butenenitrile c1190767  
295 C4H5N 2H-pyrrole pyrrole2  
296 C4H5N 3H-pyrrole pyrrole3  
297 C4H5N Cyclopropanecarbonitrile c5500210  
298 CH2CHCH2CN Allylcyanide ch2chch2cn  
299 C3H6N2 3-Aminopropionitrile c151188  
300 C5H8 Bicyclo[2.1.0]pentane c185944  
301 C5H8 Spiropentane c157404  
302 C4H9N Cyclobutylamine cbam  
303 C3H10N2 1,2-Diaminopropane diampr12  
304 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
305 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
306 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
307 CaCO3 Calcium Carbonate caco3  
308 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
309 H2SO4 Sulfuric acid h2so4  
310 CH3C(O)OO acetyl peroxy radical ch3coo2  
311 CH3NO3 Methyl nitrate ch3no3  
312 C4H4O Furan furan  
313 C4H4O+ Furan cation furan+  
314 C4H4S Thiophene furans  
315 C3H4O2 β–Propiolactone beta  
316 C3H4O2 2-Propenoic acid propenoic2  
317 CH2CHCONH2 Acrylamide c79061  
318 CH5N3S Hydrazinecarbothioamide c79196  
319 C4H6O Cyclobutanone cbutone  
320 C4H6O Furan, 2,3-dihydro- furan23h  
321 CHOCHCHCH3 2-Butenal butenal2  
322 C4H6S Thiophene, 2,3-dihydro- thiop23h  
323 C2H6N2O Urea, methyl- c598505  
324 C3H6O2 1,3-Dioxolane dioxolane  
325 C3H7NO Propanamide propanam  
326 C2H3OC2H5 Ethene, ethoxy- c109922  
327 C4H8O Furan, tetrahydro- thf  
328 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
329 CH3COCH2CH3 2-Butanone buta2one  
330 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
331 CHOCH2CH2CH3 Butanal butanal  
332 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
333 C3H8O2 Methane, dimethoxy- c109875  
334 C3H8O2 Propylene glycol c57556  
335 C3H8S2 1,3-Propanedithiol c109808  
336 C4H10O 1-Propanol, 2-methyl- c78831  
337 C4H10O 2-Butanol, (.+/-.)- butanol2  
338 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
339 C4H10O Ethoxy ethane etoet  
340 C4H10O Propane, 2-methoxy- c598538  
341 C4H10O+ 1-Butanol cation butanol1+  
342 C2H5SC2H5 Diethyl sulfide etset  
343 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
344 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
345 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
346 FNO3 Fluorine nitrate fno3  
347 ClFO3 Perchloryl fluoride clfo3  
348 SO2Cl2 Sulfuryl chloride so2cl2  
349 F3NO Nitrogen trifluoride oxide f3no  
350 F3PO Phosphoryl fluoride pf3o  
351 Cl3PO Phosphoryl chloride pcl3o  
352 CF4 Carbon tetrafluoride cf4  
353 SiF4 Silicon tetrafluoride sif4  
354 CFCl3 Trichloromonofluoromethane cfcl3  
355 GeF4 Germanium tetrafluoride gef4  
356 CCl4 Carbon tetrachloride ccl4  
357 CCl4+ Carbon tetrachloride cation ccl4+  
358 SiCl4 Silane, tetrachloro- sicl4  
359 CF3I trifluoroiodomethane cf3i  
360 CCl3I trichloroiodomethane ccl3i  
361 CFClBrI fluorochlorobromoiodomethane cfclbri  
362 CF2I2 difluorodiiodomethane cf2i2  
363 CCl2I2 dichlorodiiodomethane ccl2i2  
364 CBr3I tribromoiododmethane cbr3i  
365 CI4 tetraiodomethane ci4  
366 SiI4 silicon tetraiodide sii4  
367 CHClCCl2 Trichloroethylene chclccl2  
368 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
369 HSO3F Fluorosulfonic acid hso3f  
370 CHClCCHCl 1,3-dichloroallene chclcchcl  
371 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
372 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
373 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
374 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
375 NH3BCl3 Amminetrichloroboron nh3bcl3  
376 C3H5ClO Oxirane, (chloromethyl)- c106898  
377 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
378 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
379 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
380 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
381 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
382 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
383 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
384 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
385 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
386 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
387 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
388 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
389 C4H9F 1-fluorobutane butaf1  
390 CH3CHFCH2CH3 2-fluorobutane butaf2  
391 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
392 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
393 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
394 XeF4 Xenon tetrafluoride xef4  
395 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
396 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
397 C6H5 phenyl phenyl  
398 C6H6 2,4-Hexadiyne hexadiyne  
399 C6H6 3,4-Dimethylenecyclobutene cb34m  
400 C6H6 Benzene benzene  
401 C6H6+ Benzene cation c6h6+  
402 C6H8 (E)-hexa-1,3,5-triene c821078  
403 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
404 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
405 C6H8 1,3-Cyclohexadiene cyhexadiene13  
406 C6H8 1,4-Cyclohexadiene cyhexadiene14  
407 C6H8 3-Methylenecyclopentene c930267  
408 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
409 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
410 C6H10 1,3-Hexadiene, (E)- hexdi13e  
411 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
412 C6H10 1,4-Hexadiene, (E)- hexdi14t  
413 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
414 C6H10 1-Butyne, 3,3-dimethyl- c917920  
415 C6H10 1-Hexyne hexyne1  
416 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
417 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
418 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
419 C6H10 2-Hexyne c764352  
420 C6H10 Cyclopentene, 1-methyl- c693890  
421 C6H10 Cyclopentene, 3-methyl- c1120623  
422 C6H10 Cyclopentene, 4-methyl- c1759815  
423 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
424 C6H12 (E)-3-methylpent-2-ene c616126  
425 C6H12 (Z)-3-methylpent-2-ene c922623  
426 C6H12 2,3-dimethyl-but-2-ene tmeet  
427 C6H12 3-methylenepentane c760214  
428 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
429 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
430 C6H12 Cyclopentane, methyl- c96377  
431 C6H12 Ethylcyclobutane c4806615  
432 C6H14 Butane, 2,2-dimethyl- buta22  
433 C6H14 Hexane hexane  
434 C6H14 Pentane, 2-methyl- penta2  
435 C6H14 Pentane, 3-methyl- penta3  
436 C4N2 2-Butynedinitrile c4n2  
437 C3H3N3 1,3,5-Triazine triazine135  
438 CH3N5 5-Aminotetrazole c4418615  
439 C4H4N2 1,3-Diazine diazine13  
440 C4H4N2 Pyridazine pyridazine  
441 C4H4N2 Succinonitrile c110612  
442 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
443 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
444 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
445 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
446 C5H5N E-2,4-pentadienenitrile bdcn  
447 C5H5N Pyridine pyridine  
448 C6H6 Fulvene fulvene  
449 C4H6N2 1H-Imidazole, 2-methyl- c693981  
450 C5H7N (E)-2-Pentenenitrile c26294984  
451 C5H7N (E)-3-Pentenenitrile c16529661  
452 C5H7N (Z)-2-Pentenenitrile c25899507  
453 C5H7N 1H-Pyrrole, 1-methyl- c96548  
454 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
455 C5H9N Butanenitrile, 2-methyl- c18936179  
456 C5H9N Pentanenitrile c110598  
457 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
458 C5H11N Cyclopentanamine cypentam  
459 C4H12N2 1,2-Butanediamine c4426486  
460 C4H12N2 2-Methyl-1,2-propanediamine c811938  
461 Li2CO3 Lithium Carbonate li2co3  
462 C2O4-- oxalate anion c2o4  
463 C4H4O2 2(5H)-Furanone furanone  
464 C4H4O2 2-Oxetanone, 4-methylene- c674828  
465 C2H4N2O2 Oxalamide oxalamide  
466 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
467 C3H4S3 1,3-Dithiolane-2-thione c822388  
468 C2H4O4 Formic acid dimer fadimer  
469 C4H5NO 3-Methylisoxazole isox3m  
470 C4H5NO Isoxazole, 5-methyl- c5765446  
471 C4H5NS 4-Methylthiazole c693958  
472 C5H6S Thiophene, 2-methyl- c554143  
473 C5H6S Thiophene, 3-methyl- c616444  
474 C4H6O2 2-Propenoic acid, methyl ester c96333  
475 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
476 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
477 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
478 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
479 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
480 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
481 CH6N4S Carbonothioic dihydrazide thiacarb  
482 C2H6N2O2 (E)-Azodioxymethane c37765154  
483 C2H6N2O2 Dimethylnitroamine c4164287  
484 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
485 C2H6O3S Sulfurous acid, dimethyl ester c616422  
486 C4H7NO 2-Pyrrolidinone c616455  
487 C4H7NO Methacrylamide c79390  
488 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
489 HCONH2CN2H4 formamide aminomethanimine dimer d13  
490 CH3CH(CH3)ONO Isopropyl nitrite c541424  
491 NH2COOC2H5 Urethane urethane  
492 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
493 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
494 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
495 NH2CONHC2H5 Urea, ethyl- c625525  
496 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
497 C4H8O2 1,4-Dioxane dioxan14  
498 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
499 C4H8OS s-Ethyl thioacetate c625605  
500 C3H8O3 1,2,3-Propanetriol glycerin  
501 C3H8O2S (Methylsulfonyl)ethane c594434  
502 C4H9NO Butanamide c541355  
503 C4H9NO Propanamide, 2-methyl- c563837  
504 C5H10O 2-Butanone, 3-methyl- c563804  
505 C5H10O 2H-Pyran, tetrahydro- c142687  
506 C5H10O 2-Pentanone mpk  
507 C5H10O Cyclopentanol c96413  
508 C5H10O Oxetane, 3,3-dimethyl- c6921353  
509 C5H10S 3-Ethylthio-1-propene c5296628  
510 C5H10S Cyclopentanethiol c1679078  
511 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
512 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
513 C4H10O2 1,1-Dimethoxyethane c534156  
514 C4H10O2 1,3-Butanediol budiol13  
515 C4H10O2 1,4-Butanediol budiol14  
516 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
517 C4H10OS Diethyl sulfoxide c70291  
518 C4H10S2 1,4-Butanedithiol budisl14  
519 C4H11NO Diethylhydroxylamine c3710847  
520 C5H12O 1-Butanol, 2-methyl- c137326  
521 C5H12O 1-Butanol, 3-methyl- c123513  
522 C5H12O 1-Pentanol pentanol1  
523 C5H12O 2-Butanol, 3-methyl- c598754  
524 C5H12O 2-Pentanol peol2  
525 C5H12O Butane, 1-methoxy- meobu  
526 C5H12O Propane, 1-ethoxy- proet  
527 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
528 C5H12S 1-Butanethiol, 2-methyl- c1878188  
529 C5H12S 1-Butanethiol, 3-methyl- c541311  
530 C5H12S 1-Pentanethiol c110667  
531 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
532 C5H12S 2-Butanethiol, 2-methyl- c1679090  
533 C5H12S 2-Butanethiol, 3-methyl- c2084186  
534 C5H12S Butane, 1-(methylthio)- c628295  
535 C5H12S Ethyl propyl sulfide c4110503  
536 C5H12S Propane, 2-(ethylthio)- c5145993  
537 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
538 CF3CN Acetonitrile, trifluoro- cf3cn  
539 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
540 B2F4 Diboron tetrafluoride b2f4  
541 C2F4 Tetrafluoroethylene c2f4  
542 C2F4+ Tetrafluoroethylene cation c2f4+  
543 C2FCl3 fluorotrichloroethene c2fcl3  
544 C2Cl4 Tetrachloroethylene c2cl4  
545 PF5 Phosphorus pentafluoride pf5  
546 PCl5 Phosphorus pentachloride pcl5  
547 SbCl5 Antimony pentachloride sbcl5  
548 IF5 pentafluoroiodine if5  
549 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
550 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
551 C4H8Cl2 1,4-Dichlorobutane c110565  
552 C4H8Cl2 Butane, 1,2-dichloro- c616217  
553 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
554 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
555 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
556 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
557 C5H11Cl Pentane, 1-chloro- pencl1  
558 C6H5CH2 benzyl radical benzyl  
559 C6H5CH3 toluene toluene  
560 C7H8 cycloheptatriene cht  
561 C7H8 Quadricyclane qucy  
562 C7H16 3-methylhexane hex3m  
563 C7H16 heptane heptane  
564 C6H7N 2-Methylpyridine mp  
565 C6H5NH2 aniline aniline  
566 N2O5 Dinitrogen pentoxide n2o5  
567 C4H2O3 Maleic Anhydride malan  
568 C6H5O phenoxy radical phenoxy  
569 C5H5NO 2(1H)-Pyridinone c72762006  
570 C5H5NO 2(3H)-Pyridinone c9000048  
571 C5H5NO 2(5H)-Pyridinone c9000037  
572 C5H5NO 2-Pyridinol c109104  
573 C5H5NO 3(2H)-Pyridinone c9000004  
574 C5H5NO 3(4H)-Pyridinone c9000026  
575 C5H5NO 3(6H)-Pyridinone c9000015  
576 C5H5NO 3-Pyridinol c109002  
577 C5H5NO 4(1H)-Pryidinone c9000060  
578 C5H5NO 4(3H)-Pryidinone c9000059  
579 C5H5NO 4-Pyridinol c626642  
580 C6H5OH phenol phenol  
581 C6H6O 2,4-Cyclohexadienone c24599573  
582 C6H5SH Benzenethiol phsh  
583 C4H8O2S Sulfolane sulfolane  
584 CH(C2H3)3 trivinyl methane tvm  
585 C6H12O hexanal c6h12o  
586 CF3COCl trifluoroacetyl chloride cf3cocl  
587 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
588 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
589 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
590 CCl3CHCl2 pentachloroethane ccl3chcl2  
591 C6H5CCH phenylacetylene phac  
592 C6H5CHCH2 Styrene styrene  
593 C8H8 cubane cubane  
594 C8H8 cyclooctatetraene cot  
595 C6H5CH2CH3 Ethylbenzene etbz  
596 CH3C6H4CH3 meta-xylene mxylene  
597 CH3C6H4CH3 paraxylene pxylene  
598 C8H16 cyclooctane cyclooct  
599 C8H18 Octane c8h18  
600 C4O4-- squarate dianion c4o4--  
601 S8 Octasulfur s8  
602 C4H4N2O2 Uracil uracil  
603 C6H5OCH3 Anisole anisole  
604 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
605 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
606 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
607 C2F6 hexafluoroethane c2f6  
608 IF7 Iodine heptafluoride if7  
609 C6H4F2 metadifluorobenzene mdfb  
610 C9H12 n-propyl benzene prbz  
611 C6H5NO2 Nitrobenzene c6h5no2  
612 C10H16 adamantane adamantane  
613 C3F8 perfluoropropane c3f8  
614 Fe(CO)5 Iron pentacarbonyl ipc  
615 Fe(C5H5)2 ferrocene fecp2  
616 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
617 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
618 C12H8 Acenaphthylene acenaph  
619 C12H10 biphenyl biphenyl  
620 C6H12O6 Inositol inositol  
621 C6F6 hexafluorobenzene c6f6  
622 C13H10 Fluorene fluorene  
623 C14H10 Anthracene anth  
624 C14H10 Phenanthrene phenanthrene  
625 C18H12 Tetracene tetracene  
626 C60 Buckminsterfullerene c60