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List of which calculations are completed at CCD /6-31G(2df,p)

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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 1SKh
41 Ca- Calcium atom anion 2DKh
42 Ca+ Calcium atom cation 2SKh
43 Zn Zinc atom 1SKh
44 BeH beryllium monohydride 2ΣC∞v
45 BeH- berylium monohydride anion 1ΣC∞v
46 BeH+ beryllium monohydride cation 1ΣC∞v
47 MgH magnesium monohydride 2ΣC∞v
48 MgH- magnesium monohydride anion 1ΣC∞v
49 MgH+ magnesium monohydride cation 1ΣC∞v
50 CaH Calcium monohydride 2ΣC∞v
51 CaH+ Calcium monohydride cation 2ΣC∞v
52 TiH Titanium monohydride 4ΦC∞v
53 ZnH Zinc monohydride 2ΣC∞v
54 ZnH+ Zinc, protonated   
55 BeH2 beryllium dihydride 1ΣgD∞h
56 BeH2+ Beryllium dihydride cation 2ΣC∞v
57 BeH2+ Beryllium dihydride cation 2ΣuD∞h
58 BeH2+ Beryllium dihydride cation   
59 MgH2 magnesium dihydride 1ΣgD∞h
60 CaH2 Calcium Hydride 1ΣgD∞h
61 ZnH2 Zinc hydride 1ΣgD∞h
62 B Boron atom 2PKh
63 B Boron atom 4PKh
64 B- Boron atom anion 3PKh
65 B+ Boron atom cation 1SKh
66 Al Aluminum atom 2PKh
67 Al- Aluminum atom anion 3PKh
68 Al+ Aluminum atom cation 1SKh
69 Sc Scandium atom 2DKh
70 Sc+ Scandium cation 3DKh
71 Ga Gallium atom 2P 
72 Ga- Gallium atom anion 3POh
73 Ga+ Gallium atom cation 1S 
74 BH Boron monohydride 1ΣC∞v
75 BH Boron monohydride 3ΠC∞v
76 BH- boron monohydride anion 2ΠC∞v
77 BH- boron monohydride anion 4ΣC∞v
78 BH+ boron monohydride cation 2ΣC∞v
79 AlH- aluminum monohydride anion 2ΠC∞v
80 AlH+ aluminum monohydride cation 2ΣC∞v
81 ScH Scandium monohydride 1ΣC∞v
82 ScH+ Scandium monohydride cation 2ΣC∞v
83 GaH Gallium monohydride 1ΣC∞v
84 GaH+ Gallium monohydride cation 2ΣC∞v
85 BH2- boron dihydride anion 3B1C2v
86 BH2- boron dihydride anion 1A1C2v
87 BH2+ Boron dihydride cation 1ΣgD∞h
88 AlH2- aluminum dihydride anion 1A1C2v
89 AlH2+ aluminum dihydride cation 1ΣgD∞h
90 BH3 boron trihydride 1A1'D3h
91 BH3- boron trihydride anion 2A2"D3h
92 BH3+ boron trihydride cation 2E'D3h
93 BH3+ boron trihydride cation 2B2C2v
94 BH3+ boron trihydride cation  C2v
95 AlH3 aluminum trihydride 1A1'D3h
96 AlH3- aluminum trihydride anion 2A2"D3h
97 AlH3- aluminum trihydride anion  C3v
98 AlH3+ aluminum trihydride cation 2ED3h
99 AlH3+ aluminum trihydride cation 2A1C2v
100 ScH3 Scandium trihydride 1A1'D3h
101 ScH3 Scandium trihydride 1A1C3v
102 GaH3 Gallium trihydride 1A1'D3h
103 BH4 borohydride 2B2C2v
104 BH4- borohydride anion 1A1Td
105 AlH4- Aluminum tetrahydride anion 1A1Td
106 C Carbon atom 3P0Kh
107 C Carbon atom 3P1Kh
108 C- Carbon atom anion 4SKh
109 C- Carbon atom anion 2DKh
110 C+ Carbon atom cation 2PKh
111 Si Silicon atom 3PKh
112 Si Silicon atom 1SKh
113 Si- Silicon atom anion 4SKh
114 Si+ Silicon atom cation 2PKh
115 Ti Titanium atom 3FKh
116 Ge Germanium atom 3PKh
117 Ge- Germanium anion 4SKh
118 Ge+ Germanium cation 2PKh
119 CH Methylidyne 2Π1/2C∞v
120 CH Methylidyne 4Σ-C∞v
121 CH- methylidyne anion 3ΣC∞v
122 CH+ Methylidyne cation 1ΣC∞v
123 SiH Silylidyne 2ΠC∞v
124 SiH- silicon monohydride anion 3ΣC∞v
125 SiH+ silicon monohydride cation 1ΣC∞v
126 GeH germylidene 2ΠC∞v
127 GeH+ Germaniun monohyrdide cation 1ΣC∞v
128 CH2 Methylene 3B1C2v
129 CH2 Methylene 3ΣGD∞h
130 CH2 Methylene 1A1C2v
131 CH2- methylene anion 2B1C2v
132 CH2+ methylene cation 2A1C2v
133 CH2+ methylene cation 2ΠD∞h
134 SiH2 silicon dihydride 3B1C2v
135 SiH2- silicon dihydride anion 2B1C2v
136 SiH2+ silicon dihydride cation 2A1C2v
137 GeH2 germylene 1A1C2v
138 GeH2- germylene anion 2B1C2v
139 CH3 Methyl radical 2A1D3h
140 CH3- methyl anion 1A1C3v
141 CH3+ methyl cation 1A1'D3h
142 SiH3 Silyl radical 2A1C3v
143 SiH3- Silyl anion 1A1C3v
144 SiH3+ Silyl cation 1A1'D3h
145 GeH3 Germyl radical 2A1C3v
146 GeH3+ germyl cation 1A1'D3h
147 CD4 methane-d4 1A1Td
148 CH2D2 methane-d2 1A1C2v
149 CH3D methane-d 1A1C3v
150 CH4 Methane 1A1Td
151 CH4- Methane anion 2A1Td
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 2ΣC∞v
273 NeH+ neon hydrogen cation 1ΣC∞v
274 ArH+ Argon hydride cation 1ΣC∞v
275 KrH+ Protonated Krypton 1ΣC∞v
276 H2Ar H2 Ar dimer 1ΣC∞v
277 Li2 Lithium diatomic 1ΣgD∞v
278 Li2- lithium diatomic anion 2ΣuD∞h
279 Li2+ lithium diatomic cation 2ΣgD∞h
280 NaLi lithium sodium 1ΣC∞v
281 NaLi- lithium sodium anion 2ΣC∞v
282 NaLi+ lithium sodium cation 2ΣC∞v
283 LiK Lithium Potassium 1ΣC∞v
284 Na2 Sodium diatomic 1ΣgD∞h
285 Na2- sodium diatomic anion 2ΣuD∞h
286 Na2+ sodium diatomic cation 2ΣgD∞h
287 NaK Sodium Potassium 1ΣC∞v
288 NaK+ Sodium Potassium diatomic cation 1
289 K2 Potassium diatomic 1ΣgD∞h
290 Cu2 Copper diatomic 1ΣgD∞h
291 LiBe Lithium Beryllium 2ΣC∞v
292 LiMg Lithium magnesium 2ΣC∞v
293 NaBe Sodium Beryllium 2ΣC∞v
294 NaMg Sodium Magnesium 2ΣC∞v
295 Be2 Beryllium diatomic 1ΣgD∞h
296 Be2 Beryllium diatomic 3ΠgD∞h
297 Be2- Beryllium diatomic anion 2ΠuD∞h
298 Be2+ Beryllium diatomic cation 2ΣuD∞h
299 BeMg Beryllium Magnesium 1ΣC∞v
300 Mg2 Magnesium diatomic 1ΣgD∞h
301 Mg2- magnesium diatomic anion 2ΠUD∞h
302 Mg2+ magnesium diatomic cation 2ΣuD∞h
303 Ca2 Calcium diatomic 1ΣGD∞h
304 LiB Lithium boride 3ΠC∞v
305 LiAl Lithium Aluminum   
306 NaAl Sodium aluminum 1ΣC∞v
307 BeB Beryllium monoboride 2ΠC∞v
308 B2 Boron diatomic 3ΣgD∞h
309 B2 Boron diatomic 1ΣgD∞h
310 B2 Boron diatomic 5ΣuD∞h
311 B2- Boron diatomic anion 4ΣgD∞h
312 B2+ Boron diatomic cation 2ΠD∞h
313 BAl Boron Aluminum 3ΣC∞v
314 Al2 Aluminum diatomic 1ΣgD∞h
315 Al2- aluminum diatomic anion 4ΣgD∞h
316 Al2+ aluminum diatomic cation 2ΣgD∞h
317 BGa Boron Gallium 3ΣC∞v
318 AlGa Aluminum Gallium 3ΣC∞v
319 AlGa Aluminum Gallium 1ΣC∞v
320 Ga2 Gallium diatomic 3Piu 
321 HBBH Diborane(2) 3ΣGD∞h
322 LiBH4 Lithium borohydride 1A1C3v
323 B2H4 Diborane(4) D2d 1A1D2d
324 HBHHBH Diborane(4) C2V 1A1C2v
325 B2H6 Diborane 1AgD2h
326 B2H6+ Diborane cation   
327 Al2H6 dialane 1AGD2h
328 Ga2H6 digallane 1AGD2h
329 LiC Lithium Carbide 4ΣC∞v
330 BeC Beryllium Carbide 3Σ-C∞v
331 BeC Beryllium Carbide   
332 CaC Calcium monocarbide   
333 BC boron monocarbide 4Σ-C∞v
334 BC boron monocarbide 2ΠC∞v
335 BC- boron monocarbide anion 3ΠuC∞v
336 BC- boron monocarbide anion 1Σg+C∞v
337 BC+ boron monocarbide cation 1ΣC∞v
338 AlC Aluminum carbide 4ΣC∞v
339 BSi Boron silicide 4ΣC∞v
340 BSi Boron silicide 2ΣC∞v
341 C2 Carbon diatomic 1Σg+D∞h
342 C2 Carbon diatomic 3ΠuD∞h
343 C2- carbon diatomic anion 2ΣgD∞h
344 C2+ carbon diatomic cation 4ΣgD∞h
345 C2+ carbon diatomic cation 2ΠD∞h
346 SiC silicon monocarbide 3ΣC∞v
347 SiC silicon monocarbide 1ΣC∞v
348 SiC- silicon monocarbide anion 2ΣgC∞v
349 SiC+ silicon monocarbide cation 2ΠC∞v
350 Si2 Silicon diatomic 1ΣgD∞h
351 Si2- silcon diatomic anion 2ΣgD∞h
352 Si2+ silcon diatomic cation 2ΠD∞h
353 GeC Germanium monocarbide 1ΣC∞v
354 GeC Germanium monocarbide   
355 SiGe Silicon Germanium   
356 Ge2 Germanium diatomic 3ΣgD∞h
357 Ge2 Germanium diatomic 1ΣGD∞h
358 C2H Ethynyl radical 2ΣC∞v
359 C2H- Ethynyl anion 1ΣC∞v
360 C2H+ Ethynyl cation 3ΠC∞v
361 C2H+ Ethynyl cation 1ΣC∞v
362 ZnCH2 Zinc methylene 3B1C2v
363 ZnCH2 Zinc methylene 1A1C2v
364 ZnCH2 Zinc methylene 1A'Cs
365 C2H2 Acetylene 1ΣgD∞h
366 C2H2+ acetylene cation 2ΠuD∞h
367 C2H2+ acetylene cation   
368 CCH2 vinylidene 1A1C2v
369 CCH2 vinylidene 3B2C2v
370 H2CC- vinylidene anion   
371 HCCH- acetylene anion   
372 HCCH- acetylene anion   
373 Si2H2 disilyne   
374 Si2H2 disilyne   
375 Si2H2 disilyne   
376 Si2H2 disilyne   
377 CH3Li methyl lithium 1A1C3v
378 CuCH3 monomethyl copper 1A1C3v
379 ZnCH3 Zinc monomethyl 2A1C3v
380 CH2BH methyleneborane 1A1C2v
381 C2H3 vinyl 2A'Cs
382 C2H3- vinyl anion 1A'Cs
383 C2H3+ vinyl cation 1A1C2V bridging H
384 C2H3+ vinyl cation 1A1C2V HCCH2
385 C2H4 Ethylene 1AgD2h
386 C2H4- Ethylene anion 2B2gD2h
387 C2H4- Ethylene anion 2AgC2h
388 C2H4+ Ethylene cation 2B3uD2h
389 C2H4+ Ethylene cation 2B3D2
390 CH3CH methylmethylene 3A"Cs
391 Si2H4 Disilene   
392 Si2H4 Disilene   
393 Si2H4 Disilene   
394 CH3BH2 methylborane 1A'Cs
395 C2H5 Ethyl radical 2A'Cs
396 C2H5- Ethyl anion 1A'Cs
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 HCN Hydrogen cyanide 1ΣC∞v
461 HCN- Hydrogen cyanide anion 2A'Cs
462 HCN+ hydrogen cyanide cation 2ΠC∞v
463 HNC+ hydrogen isocyanide cation   
464 HCP+ Phosphaethyne cation   
465 NNH Dinitrogen monohydride 2A'Cs
466 NNH+ Dinitrogen monohydride cation 1ΣC∞v
467 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
468 LiNH2 lithium amide   
469 HBNH Boranimine 1ΣC∞v
470 CNH2 Aminomethylidyne radical 2B2C2v
471 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
472 H2CN Dihydrogen cyanide radical 2B2C2v
473 H2CN+ hydrocyanonium cation 1A1C2v
474 HCNH methyleneazane 2A'CS cis
475 HCNH methyleneazane 2A'CS trans
476 HCNH+ N-protonated HCN 1ΣC∞v
477 H2NN Isodiazene   
478 N2H2 (E)-diazene 1AgC2h
479 N2H2 (Z)-Diazene 1A1C2v
480 N2H2+ trans-diazene cation 2AGC2h
481 CH2NH Methanimine 1A'Cs
482 CH2NH+ Methanimine cation   
483 CHNH2 aminomethylene   
484 CHNH2+ Aminocarbene cation   
485 CH2PH Phosphaethene 1A'Cs
486 BH2NH2 Boranamine   
487 CH2NH2+ methyleneamine cation 1A1C2v
488 N2H4 Hydrazine 1AC2
489 N2H4+ hydrazine cation 2AGC2h
490 CH3NH2 methyl amine 1A'Cs
491 CH3NH2+ methyl amine cation 2A'Cs
492 SiH3NH2 Silane, amino   
493 N2H5+ protonated hydrazine 1A'Cs
494 BH3PH3 borane phosphine   
495 BH3NH3 borane ammonia 1A1C3v
496 CH3NH3 methyl ammonium radical 2A1C3v
497 CH3NH3+ protonated methylamine 1A1C3v
498 CH3PH3+ methyl phosphine, protonated 1A1C3v
499 NH3NH3 Ammonia Dimer 1AgC2h
500 NH3NH3 Ammonia Dimer 1A'Cs
501 N2H7+ ammonia ammonium dimer   
502 LiO lithium oxide 2ΣC∞v
503 LiO- lithium oxide anion 1ΣC∞v
504 LiO- lithium oxide anion 3ΣC∞v
505 LiO+ lithium oxide cation 3ΣC∞v
506 LiO+ lithium oxide cation 1ΣC∞v
507 LiS Lithium monosulfide 2ΠC∞v
508 LiS+ Lithium sulfide cation 3ΣC∞v
509 NaO sodium monoxide 2ΣC∞v
510 NaO- sodium oxide anion 1ΣC∞v
511 NaO+ sodium oxide cation 3ΣC∞v
512 KO Potassium monoxide 2ΣC∞v
513 KO+ Potassium monoxide cation 3ΣC∞v
514 NaS Sodium sulfide 2ΠC∞v
515 CuO Copper Monoxide 2ΠC∞v
516 LiSe Lithium monoselenide   
517 BeO beryllium oxide 1ΣC∞v
518 BeO- Beryllium monoxide anion 2ΣC∞v
519 BeO+ Beryllium monoxide cation 2ΠC∞v
520 MgO- magnesium oxide anion 2ΣC∞v
521 MgO+ magnesium oxide cation 2ΠC∞v
522 CaO Calcium monoxide 1ΣC∞v
523 MgS- magnesium sulfide anion 2ΣC∞v
524 MgS+ magnesium sulfide cation 2ΠC∞v
525 CaS Calcium sulfide 1ΣC∞v
526 ZnO zinc monoxide 1ΣC∞v
527 ZnS Zinc sulfide 1Σ+C∞v
528 BeS- Beryllium monosulfide anion 2ΣC∞v
529 BeS+ Beryllium monosulfide cation 2ΠC∞v
530 BO boron monoxide 2ΣC∞v
531 BO- boron monoxide anion 1ΣC∞v
532 AlO- Aluminum monoxide anion 1ΣC∞v
533 AlO+ aluminum monoxide cation 1ΣC∞v
534 BS- boron monosulfide anion 1ΣC∞v
535 BS+ boron monosulfide cation 1ΣC∞v
536 AlS- aluminum monosulfide anion 1ΣC∞v
537 AlS+ aluminum monosulfide cation 1ΣC∞v
538 ScO Scandium monoxide 2ΣC∞v
539 GaO Gallium monoxide 2ΣC∞v
540 GaS Gallium monosulfide   
541 BO+ boron monoxide cation 1ΣC∞v
542 CO Carbon monoxide 1ΣC∞v
543 CO Carbon monoxide 3ΠC∞v
544 CO- carbon monoxide anion 2ΠC∞v
545 CO+ carbon monoxide cation 2ΣC∞v
546 CS- carbon monosulfide anion 2ΠC∞v
547 CS+ carbon monosulfide cation 2ΣC∞v
548 SiO Silicon monoxide 1ΣC∞v
549 SiO- silicon monoxide anion 2ΠC∞v
550 SiO+ silicon monoxide cation 2ΣC∞v
551 SiS silicon monosulfide 1ΣC∞v
552 SiS- silicon monosulfide anion 2ΠC∞v
553 SiS+ silicon monosulfide cation 2ΣC∞v
554 TiO Titanium monoxide 3ΔC∞v
555 CSe Carbon monoselenide 1ΣC∞v
556 CSe- Carbon monoselenide anion 2ΠC∞v
557 CSe+ Carbon monoselenide cation 2ΣC∞v
558 GeO Germanium monoxide 1ΣC∞v
559 GeS Germanium monosulfide 1ΣC∞v
560 SiSe Silicon Monoselenide   
561 SiSe+ Silicon Monoselenide cation   
562 GeSe Germanium monoselenide   
563 NO Nitric oxide 2ΠC∞v
564 NO- nitric oxide anion 3ΣC∞v
565 NO- nitric oxide anion 1ΔC∞v
566 NO+ nitric oxide cation 1ΣC∞v
567 NS Mononitrogen monosulfide 2ΠC∞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 SeO+ selenium monoxide cation 2ΠC∞v
601 SeS Selenium monosulfide 3ΣC∞v
602 SeS- selenium monosulfide anion 2ΠC∞v
603 SeS+ selenium monosulfide cation 2ΠC∞v
604 Se2 Selenium diatomic 3ΣgD∞h
605 Se2 Selenium diatomic 1Σg+D∞h
606 Se2- selenium diatomic anion 2ΠD∞h
607 Se2+ selenium diatomic cation 2ΠgD∞h
608 LiOH lithium hydroxide 1ΣC∞v
609 KOH Potassium hydroxide 1ΣC∞v
610 BeOH beryllium monohydroxide 2A'Cs
611 BeOH beryllium monohydroxide 2ΣC∞v
612 CaOH Calcium monohydroxide 2Σ+C∞v
613 HBO Boron hydride oxide 1ΣC∞v
614 HBS hydrogen boron sulfide 1ΣC∞v
615 COH Hydroxymethylidyne   
616 COH+ Carbon Monoxide, protonated 1ΣC∞v
617 HCO Formyl radical 2A'Cs
618 HCO- formyl anion 1A'Cs
619 HCO+ Formyl cation 1ΣC∞v
620 HCS Thioformyl radical 2A'Cs
621 HCS- Thioformyl anion 1A'Cs
622 HCS+ Thioformyl cation 1ΣC∞v
623 HNO Nitrosyl hydride 1A'Cs
624 HNO- Nitrosyl hydride anion 2A"Cs
625 HNO+ Nitrosyl hydride cation 2A'Cs
626 NOH Hydroxyimidogen 3A"Cs
627 NOH+ O-protonated nitric oxide 2A'Cs
628 HNS Sulfur imide 1A'Cs
629 HNS- Sulfur imide anion 2ACs
630 HO2 Hydroperoxy radical 2A"Cs
631 HO2- Hydroperoxy anion 1A'Cs
632 HO2+ Hydroperoxy cation 3A"Cs
633 HO2+ Hydroperoxy cation 1A'Cs
634 HSO+ Sulfur Monoxide, S-protonated   
635 SOH Sulfur Hydroxide   
636 SOH+ Sulfur Monoxide, protonated   
637 HS2 Thiosulfeno radical 2A"Cs
638 H2CO Formaldehyde 1A1C2v
639 H2CO- formaldehyde anion 2A'Cs
640 H2CO- formaldehyde anion   
641 H2CO+ formaldehyde cation 2B2C2v
642 HOCH hydroxycarbene 1A'CS trans
643 HOCH hydroxycarbene 1A'CS cis
644 H2CS Thioformaldehyde 1A1C2v
645 H2CS- thioformaldehyde anion   
646 H2CS- thioformaldehyde anion   
647 H2CS+ thioformaldehyde cation 2B2C2v
648 H2CSe Selenoformaldehyde   
649 H2NO nitroxide 2B1C2v
650 H2NO nitroxide 2A'Cs
651 H2O2 Hydrogen peroxide 1AC2
652 H2O2 Hydrogen peroxide 1AgC2h
653 H2O2+ Hydrogen peroxide cation 2BgC2h
654 H2O2+ Hydrogen peroxide cation 2A1C2v
655 H2OO water oxide   
656 HOSH hydrogen thioperoxide   
657 H2S2 Disulfane 1AC2
658 H2S2+ hydrogen disulfide cation 2BgC2h
659 H2Se2 hydrogen diselenide   
660 CH2OH Hydroxymethyl radical 2AC1
661 CH2OH+ hydroxymethyl cation 1A'Cs
662 CH3O- methoxy anion 1A1C3v
663 CH3O+ Methoxy cation 3A1C3v
664 H2CSH+ Thioformaldehyde, protonated 1A'Cs
665 NH2OH hydroxylamine 1A'Cs
666 NH2OH+ Hydroxylamine cation   
667 NH3O Ammonia Oxide 1A1C3v
668 H2POH Phosphinous acid 1A1'CS trans
669 H2POH Phosphinous acid 1A1'CS cis
670 H3PO Phosphine oxide 1A1C3v
671 NH2SH Thiohydroxylamine   
672 NH2SH Thiohydroxylamine   
673 NH3S sulfidoazane   
674 H3O2+ hydrogen peroxide, protonated 1A'Cs
675 CH3OH Methyl alcohol 1A'Cs
676 CH3OH- Methyl alcohol anion 2A'Cs
677 CH3OH- Methyl alcohol anion 2A'CS eclipsed
678 CH3OH+ Methyl alcohol cation 2A"Cs
679 CH3OH+ Methyl alcohol cation 2AC1
680 CH3SH Methanethiol 1A'Cs
681 CH3SH+ Methanethiol cation 2A"Cs
682 SiH3OH silanol   
683 CH3SeH Methane selenol 1A'Cs
684 NH2OH2+ protonated hydroxylamine   
685 NH3OH+ N-protonated hydroxylamine   
686 H2OH2O water dimer 1A'Cs
687 CH3OH2+ Methanol, protonated 1A'Cs
688 CH3SH2+ protonated methylsulfide 1A'Cs
689 H5O2+ Dihydroxonium ion 1AC2
690 LiF lithium fluoride 1ΣC∞v
691 LiCl lithium chloride 1ΣC∞v
692 LiCl- lithium chloride anion 2ΣC∞v
693 LiCl+ lithium chloride cation 2ΠC∞v
694 NaF sodium fluoride 1ΣC∞v
695 NaF- sodium fluoride anion 2ΣC∞v
696 NaF+ sodium fluoride cation 2ΣC∞v
697 NaCl Sodium Chloride 1ΣC∞v
698 NaCl- sodium chloride anion 2ΣC∞v
699 NaCl+ sodium chloride cation 2ΠC∞v
700 CuF Copper monofluoride 1ΣC∞v
701 LiBr Lithium Bromide 1ΣC∞v
702 LiBr- lithium bromide anion 2ΣC∞v
703 LiBr+ lithium bromide cation 2ΠC∞v
704 CuCl Copper monochloride 1ΣC∞v
705 NaBr Sodium Bromide 1ΣC∞v
706 NaBr- sodium bromide anion 2ΣC∞v
707 NaBr+ sodium bromide cation 2ΠC∞v
708 LiF- lithium fluoride anion 2ΣC∞v
709 LiF+ lithium fluoride cation 2ΠC∞v
710 BeF- Beryllium monofluoride anion 1ΣC∞v
711 BeF+ Beryllium monofluoride cation 1ΣC∞v
712 MgF- magnesium fluoride anion 1ΣC∞v
713 MgF+ magnesium fluoride cation 1ΣC∞v
714 CaF Calcium monofluoride 2ΣC∞v
715 MgCl- magnesium monochloride anion 1ΣC∞v
716 MgCl+ magnesium monochloride cation 1ΣC∞v
717 CaCl calcium monochloride 2ΣC∞v
718 TiCl Titanium Monochloride 4ΣC∞v
719 ZnF Zinc monofluoride 2ΣC∞v
720 ZnCl Zinc monochloride 2ΣC∞v
721 CaBr Calcium monobromide   
722 BeCl- beryllium monochloride anion 1ΣC∞v
723 BeCl+ beryllium monochloride cation 1ΣC∞v
724 BF Boron monofluoride 1ΣC∞v
725 BF- Boron monofluoride anion 2ΠC∞v
726 BF+ Boron monofluoride cation 2ΣC∞v
727 AlF Aluminum monofluoride 1Σ+C∞v
728 AlF- Aluminum monofluoride anion 2ΠC∞v
729 AlF+ Aluminum monofluoride cation 2ΣC∞v
730 BCl- boron monochloride anion 2ΠC∞v
731 BCl+ boron monochloride cation 2ΣC∞v
732 AlCl Aluminum monochloride 1ΣC∞v
733 AlCl- aluminum monochloride anion 2ΠC∞v
734 AlCl+ aluminum monochloride cation 2ΣC∞v
735 ScF Scandium monofluoride 1ΣC∞v
736 BBr Boron monobromide 1ΣC∞v
737 GaF Gallium monofluoride 1ΣC∞v
738 GaF+ Gallium monofluoride cation 2ΣC∞v
739 AlBr Aluminum monobromide   
740 GaCl Gallium monochloride 1ΣGC∞v
741 GaCl+ Gallium monochloride cation 2ΣC∞v
742 GaBr Gallium monobromide   
743 CF Fluoromethylidyne 2ΠC∞v
744 CF- carbon monofluoride anion 3ΣC∞v
745 CF- carbon monofluoride anion 1ΣC∞v
746 CF+ carbon monofluoride cation 1ΣC∞v
747 CCl- carbon monochloride anion 3ΣC∞v
748 CCl+ carbon monochloride cation 1ΣC∞v
749 SiF silicon monofluoride 2ΠC∞v
750 SiF- silicon monofluoride anion 3ΣC∞v
751 SiF+ silicon monofluoride cation 1ΣC∞v
752 SiCl Clorosilylidyne 2ΠC∞v
753 SiCl- silicon monochloride anion 3ΣC∞v
754 SiCl+ silicon monochloride cation 1ΣC∞v
755 CBr Carbon monobromide 2ΠC∞v
756 GeF Germanium monofluoride 2ΠC∞v
757 GeF+ Germanium monofluoride cation 1ΣC∞v
758 GeCl Germanium monochloride 2ΠC∞v
759 GeCl+ Germanium monochloride cation   
760 SiBr Silicon monobromide 2ΠC∞v
761 SiBr+ Silicon monobromide cation   
762 NF nitrogen fluoride 1ΣC∞v
763 NF- nitrogen monofluorine anion 2ΠC∞v
764 NF+ nitrogen monofluoirde cation 2ΠC∞v
765 NCl nitrogen monochloride 3ΣC∞v
766 NCl nitrogen monochloride 1ΣC∞v
767 NCl- nitrogen monochloride anion 2ΠC∞v
768 NCl+ nitrogen monochloride cation 2ΠC∞v
769 PF phosphorus monofluoride 1ΔC∞v
770 PF- phosphorus monofluoride anion 2ΠC∞v
771 PF+ phosphorus monofluoride cation 2ΠC∞v
772 PCl phosphorus chloride 1ΣC∞v
773 PCl- phosphorus monochloride anion 2ΠC∞v
774 PCl+ phosphorus monochloride cation 2ΠC∞v
775 AsF Arsenic monofluoride 3ΣC∞v
776 AsF Arsenic monofluoride 1ΔC∞v
777 NBr nitrogen monobromide 3Σ-C∞v
778 AsCl Arsenic monochloride 3ΣC∞v
779 PBr Phosphorus monobromide   
780 FO Oxygen monofluoride 2ΠC∞v
781 FO- flourine oxide anion 1ΣC∞v
782 FO+ fluorine monoxide cation 3ΣC∞v
783 ClO Monochlorine monoxide 2ΠC∞v
784 ClO- chlorine monoxide anion 1ΣC∞v
785 ClO+ chlorine monoxide cation 3ΣC∞v
786 ClO+ chlorine monoxide cation 1ΣC∞v
787 SF Monosulfur monofluoride 2ΠC∞v
788 SF- sulfur monofluoride anion 1ΣC∞v
789 SF+ sulfur monofluoride cation 3ΣC∞v
790 SF+ sulfur monofluoride cation 1ΣC∞v
791 SCl sulfur monochloride 2ΠC∞v
792 SCl- sulfur monochloride anion 1ΣC∞v
793 SCl+ sulfur monochloride cation 3ΣgC∞v
794 SCl+ sulfur monochloride cation 1ΣC∞v
795 BrO Bromine monoxide 2ΠC∞v
796 BrO- Bromine monoxide anion 1ΣC∞v
797 BrO+ Bromine monoxide cation   
798 SeF Selenium monofluoride 2ΠC∞v
799 SBr Sulfur monobromide radical   
800 SBr+ Sulfur monobromide cation   
801 SeCl Selenium monochloride 2ΠC∞v
802 SeBr Selenium monobromide   
803 BrCl Bromine monochloride 1ΣC∞v
804 F2 Fluorine diatomic 1ΣgD∞h
805 F2- flourine diatomic anion 2ΣuD∞h
806 F2+ flourine diatomic cation 2ΠgD∞h
807 ClF Chlorine monofluoride 1Σ+C∞v
808 ClF+ clorine monofluoride cation 2ΠC∞v
809 Cl2 Chlorine diatomic 1ΣgD∞h
810 Cl2- chlorine diatomic anion 2ΣuD∞h
811 Cl2+ chlorine diatomic cation 2ΠgD∞h
812 BrF Bromine monofluoride 1ΣC∞v
813 BrF- bromine fluoride anion 2ΣC∞v
814 BrF+ bromine fluoride cation 2ΠC∞v
815 BrCl- bromine chloride anion 2ΣC∞v
816 BrCl+ bromine chloride cation 2ΠC∞v
817 Br2 Bromine diatomic 1ΣgD∞h
818 Br2- bromine diatomic anion 2ΣuD∞h
819 Br2+ bromine diatomic cation 2ΠgD∞h
820 HCF Fluoromethylene 1A'Cs
821 HCF Fluoromethylene 3A"Cs
822 HCCl Chloromethylene 1A'Cs
823 HCCl Chloromethylene 3A"Cs
824 HSiF fluorosilylene   
825 HSiCl Chlorosilylene   
826 HSiBr monobromosilylene   
827 CHBr bromomethylene 1A'Cs
828 CHBr bromomethylene 3A"Cs
829 HOF Hypofluorous acid 1A'Cs
830 HOCl hypochlorous acid 1A'Cs
831 HOCl+ hypochlorous acid cation   
832 HOBr Hypobromous acid 1A'Cs
833 HOBr+ Hypobromous acid cation 2A"Cs
834 F2H+ Fluorine, protonated 1A'Cs
835 FHF- Hydrogen difluoride anion 1ΣgD∞h
836 ClFH+ Chlorine fluoride, F-protonated   
837 FClH+ Chlorine fluoride, Cl-protonated   
838 Cl2H+ Chlorine, protonated 1A'Cs
839 CH2Br bromomethyl radical 2A'Cs
840 CH2Br bromomethyl radical   
841 CH2F fluoromethyl radical 2ACs
842 CH2F+ fluoromethyl cation   
843 CH2Cl+ chloromethyl cation   
844 CH2Cl chloromethyl radical 2A'Cs
845 CH2Cl chloromethyl radical 2B1C2v
846 NH2F monofluoroamine 1A'Cs
847 NH2Cl chloramine 1A'Cs
848 CH3F+ methyl fluoride cation   
849 CD3F methylfluoride-d3 1A1C3v
850 CH3F Methyl fluoride 1A1C3v
851 CD3Cl methyl chloride d3 1A1C3v
852 CH3Cl Methyl chloride 1A1C3v
853 CH3Cl+ Methyl chloride cation   
854 SiH3F monofluorosilane 1A1C3v
855 SiH3Cl chlorosilane 1A1C1
856 CH3Br methyl bromide 1A1C3v
857 GeH3F monofluorogermane   
858 GeH3Cl monochlorogermane   
859 SiH3Br bromosilane 1A1C3v
860 NH3Cl+ protonated monochloroammonia   
861 CH3ClH+ methyl chloride, protonated   
862 NH4Cl Ammonium chloride   
863 LiNe+ Lithium Neon cation   
864 Ne2 Neon diatomic 1ΣgD∞h
865 Ne2+ Neon diatomic cation 2ΣuD∞h
866 Ar2 Argon diatomic 1SgD∞h
867 Ar2+ Argon diatomic cation 2ΣuD∞h
868 Li3 Lithium trimer 2B2C2v
869 Li3+ Lithium trimer cation 1A1'D3h
870 C3 carbon trimer 1ΣgD∞h
871 C3 carbon trimer 1A1C2v
872 C3+ carbon trimer cation 2ΣuD∞h
873 SiC2 Silicon dicarbide   
874 C3H3 cyclopropenyl radical 2A'Cs
875 C3H3- Propargyl anion 1A'Cs
876 C3H3+ cyclopropenyl cation 1A1D3h
877 C3H3+ Propargyl cation 1A1C2v
878 C3H4 cyclopropene 1A1C2v
879 CH2CCH2 allene 1A1D2d
880 CH3CCH propyne 1A'C3v
881 C3H5 Allyl radical 2A2C2v
882 C3H5 Allyl radical 2A"Cs
883 C3H5+ Allyl cation 1A1C2v
884 CH3CHCH 1-propenyl radical 2A'Cs
885 Zn(CH3)2 dimethyl zinc 1A1'D3h
886 C3H6 Cyclopropane 1A1'D3h
887 CH2CHCH3 Propene 1A'Cs
888 C3H7 n-Propyl radical 2A"C1
889 C3H7+ cyclopropane, protonated   
890 CH3CHCH3 Isopropyl radical 2AC2
891 CH3CHCH3+ Isopropyl cation 1AC2
892 C3H8 Propane 1A1C2v
893 SiH2(CH3)2 dimethylsilane 1A1C2v
894 Si3H8 trisilane   
895 LiCN lithium cyanide 1ΣC*V LiCN
896 LiCN lithium cyanide 1A'Cs
897 LiCN lithium cyanide 1ΣC*V LiNC
898 NaCN Sodium Cyanide 1ΣC∞v
899 NaCN Sodium Cyanide 1ACs
900 NaCN Sodium Cyanide 1ΣC∞v
901 KCN Potassium cyanide 1ΣC∞v
902 KCN Potassium cyanide 1ΣC∞v
903 KCN Potassium cyanide 1A'Cs
904 ZnCN Zinc monocyanide 2ΣC∞v
905 ZnNC Zinc isocyanide 2ΣC∞v
906 AlCN Aluminum monocyanide   
907 AlNC Aluminum isocyanide   
908 CN2 3H-Diazirin-3-ylidene 1A1C2v
909 CNN Diazocarbene   
910 NCN Cyanoimidogen 3ΣgD∞h
911 NCN Cyanoimidogen 1ΣgD∞h
912 N3 azide radical 2ΠgD∞h
913 N3- azide anion 1ΣGD∞h
914 N3+ azide cation 3ΣgD∞h
915 N3+ azide cation 3ΣC∞v
916 HCCN cyanomethylene 3A"Cs
917 HCCN cyanomethylene 3ΣC∞v
918 HCCN cyanomethylene   
919 HN3 hydrogen azide 1A'Cs
920 HN3+ Hydrazoic acid cation   
921 HNCNH diiminomethane 1AC2
922 CH2NN diazomethane 1A1C2v
923 NH2CN cyanamide 1A'Cs
924 NH2CN cyanamide 1A1C2v
925 HNNNH+ 1,2-Triazadienium   
926 NH2NN+ hydrazoic acid, protonated   
927 CH3CN Acetonitrile 1A1C3v
928 CH3CN- acetonitrile anion 2EC3v
929 CH3CN- acetonitrile anion 2A'Cs
930 CH3CN+ Acetonitrile cation 2A"Cs
931 CH3NC methyl isocyanide 1A1C3v
932 CHNCH2 2H-Azirine   
933 CHNHCH 1H-Azirine   
934 H2CCNH Ethenimine   
935 H2CNCH methyleneaminomethylene   
936 HCCNH2 Ethynamine   
937 HCNCH2+ 2H-Azirine cation   
938 HNCNH2+ diiminomethane, protonated 1A'Cs
939 NCNH3+ Cyanamide, protonated 1A1C3v
940 NH2CNH+ cyanamide, cn protonated   
941 NH3CN+ cyanamide, amine protonated   
942 CH2CHNH vinylazine 2A"CS cis
943 CH2CHNH vinylazine 2A"CS trans
944 CH3CHN methylmethaniminyl radical 2A'Cs
945 NHCHNH2 aminomethanimine 1AC1
946 CH3CHNH ethanimine 1A'CS NH down
947 C2H5NH+ Protonated Aziridine 1A1C2v
948 C2H6N+ aziridine, protonated 1A1C2v
949 NH2CH2NH2 diaminomethane 1A1C2v
950 CH3CH2NH2 Ethylamine   
951 CH3PHCH3 dimethylphosphine 1A'Cs
952 (CH3)2NH2+ dimethylammonium cation 1A1C2v
953 CH3CH2NH3+ ethylamine, protonated 1A'Cs
954 Li2O dilithium oxide 1ΣgD∞h
955 Li2O+ dilithium oxide cation 2ΠD∞h
956 Li2S dilithium sulfide 1ΣGD∞h
957 Li2S dilithium sulfide 1A1C2v
958 Na2O disodium monoxide 1ΣgLinear
959 Na2O disodium monoxide 1A1C2v
960 Na2S Sodium sulfide   
961 Na2S Sodium sulfide   
962 LiO2 Lithium dioxide   
963 NaO2 Sodium superoxide   
964 CCO Dicarbon monoxide 3ΣC∞v
965 CCO Dicarbon monoxide 1ΠC∞v
966 NCO isocyanato radical 2ΠC∞v
967 SCN- thiocyanide anion 1ΣC∞v
968 BO2- Boron dioxide anion 1ΣgD∞h
969 BO2+ Boron dioxide cation 3ΣgD∞h
970 N2O Nitrous oxide 1ΣC∞v
971 N2O- Nitrous oxide anion 2A'Cs
972 N2O+ Nitrous oxide cation 2ΠC∞v
973 NNS Nitrogen sulfide 1ΣC∞v
974 PPO Phosphorus oxide phosphide 1ΣC∞v
975 CO2 Carbon dioxide 1ΣgD∞h
976 CO2- Carbon dioxide anion 2A1C2v
977 CO2+ Carbon dioxide cation 2ΠgD∞h
978 CO2+ Carbon dioxide cation 2ΠC∞v
979 OCS Carbonyl sulfide 1ΣC∞v
980 OCS+ Carbonyl sulfide cation 2ΠC∞v
981 CS2 Carbon disulfide 1ΣgD∞h
982 CS2- Carbon disulfide anion 2A1C2v
983 CS2+ Carbon disulfide cation 2ΠD∞h
984 TiO2 Titanium dioxide 1A1C2v
985 SiS2 Silicon disulfide 1ΣGD∞h
986 GeO2 Germanium dioxide 1ΣgD∞h
987 OCSe Carbonyl selenide 1ΣC∞v
988 SCSe Carbon sulfide selenide   
989 GeS2 Germanium disulfide 1ΣGD∞h
990 CSe2 Carbon diselenide 1A1D∞h
991 NO2 Nitrogen dioxide 2A1C2v
992 NO2- Nitrogen dioxide anion 1A1C2v
993 NO2+ Nitrogen dioxide cation 1ΣGD∞h
994 NSO sulfinyl amidogen   
995 PO2+ Phosphorus dioxide cation 1ΣGD∞h
996 SNO Nitrogen oxide sulfide   
997 AsO2 Aresenic dioxide 2A1C2v
998 O3 Ozone 1A1Cs
999 O3- Ozone anion 2B1C2v
1000 O3+ Ozone cation 2A1C2v
1001 SO2 Sulfur dioxide 1A1C2v
1002 SO2+ Sulfur dioxide cation 2A1C2v
1003 SSO Disulfur monoxide 1A'Cs
1004 S3 Sulfur trimer 1A1C2v
1005 S3 Sulfur trimer   
1006 S3- Sulfur trimer anion 2B1C2v
1007 S3+ Sulfur trimer cation 2B2C2v
1008 SeO2 Selenium dioxide 1A1C2v
1009 SeO2+ Selenium dioxide cation 2A1C2v
1010 HCCO ketenyl radical 2ΠC∞v
1011 HCCO ketenyl radical 2A"Cs
1012 HCNO fulminic acid 1ΣC∞v
1013 HCNO fulminic acid 1A'Cs
1014 HOCN cyanic acid 1A'Cs
1015 HNCS Isothiocyanic acid   
1016 HSCN thiocyanic acid 1A'Cs
1017 HCO2- formate anion 1A1C2v
1018 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1019 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1020 HCOO formate neutral radical 2A'Cs
1021 HOCO Hydrocarboxyl radical 1A'cis
1022 HOCO Hydrocarboxyl radical 1A'trans
1023 HOCO+ Hydrocarboxyl cation 1A'Cs
1024 HNO2+ nitrous acid cation 2A'Cs
1025 O3H+ protonated ozone 1A'Cs
1026 O3H+ protonated ozone   
1027 SO2H+ protonated sulfur dioxide 1A'Cs
1028 C2H2O Oxirene 1A1C2v
1029 CH2CO Ketene 1A1C2v
1030 CH2CO+ Ketene cation 2B1C2v
1031 HCCOH ethynol 1A'Cs
1032 CH2CS Thioketene   
1033 Be(OH)2 Beryllium hydroxide   
1034 Be(OH)2 Beryllium hydroxide   
1035 Mg(OH)2 Magnesium dihydroxide 1AC2
1036 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1037 NH2NO Nitrosamide 1AC1
1038 CH2O2 Dioxirane 1A1C2v
1039 H2COO Dioxymethyl radical 2A'Cs
1040 H2COO+ dioxymethyl cation 2A'Cs
1041 HCOOH Formic acid 1A'Cs
1042 HCOOH Formic acid   
1043 H2O3 Hydrogen trioxide 1AC2
1044 HSSSH trisulfane 1AC2
1045 HSSSH trisulfane 1A'Cs
1046 NaOCH3 Sodium methoxide 1A1C3v
1047 CH2BOH hydroxy(methylene)borane 1A'Cs
1048 BH3CO Borane carbonyl 1A1C3v
1049 CH3BO Borane, methyloxo- 1A1C3v
1050 CH2CHO Vinyloxy radical 2A"Cs
1051 CH2COH+ ketene, protonated   
1052 CH3CO+ acetyl cation 1A1C3v
1053 CH2NOH formaldoxime 1A'Cs
1054 CH3NO nitrosomethane 1A'Cs
1055 CHONH2 formamide 1A'Planar
1056 CHONH2 formamide 1ANon-Planar
1057 CNOH3 1,2-oxaziridine 1AC1
1058 HOCHNH hydroxymethylimine 1A'CS H all up
1059 HOCHNH hydroxymethylimine 1A'CS OH down
1060 HOCHNH hydroxymethylimine 1A'CS CH up
1061 CHSNH2 thioformamide   
1062 NHCHSH Methanimidothioic acid   
1063 CH2OOH CH2OOH radical 2AC1
1064 CH3OO methylperoxy radical 2A"Cs
1065 CH3OO- methylperoxy anion 1A'Cs
1066 CH3OO+ methylperoxy cation 1A'Cs
1067 C2H4O Ethylene oxide 1A1C2v
1068 C2H4O+ ethylene oxide cation   
1069 CH2CHOH ethenol 1A'Cs
1070 CH3CHO Acetaldehyde 1A'Cs
1071 CH3CHO+ acetaldehyde cation   
1072 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1073 C2H4S Thiirane 1A1C2v
1074 CH2CHSH Ethenethiol   
1075 CH3CHS Thioacetaldehyde 1A'C1
1076 H2CONH2+ protonated formamide 1A'Cs
1077 NH2CHOH+ Formamide, O-protonated   
1078 CH2(OH)2 methanediol 1AC2
1079 CH3SSH Hydrogen methyl disulfide   
1080 HSCH2SH Methanedithiol   
1081 C2H4OH+ ethylene oxide, protonated 1A'Cs
1082 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1083 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1084 CH3CH2O Ethoxy radical 2A'Cs
1085 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1086 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1087 CH3OCH2 methoxymethyl radical 2AC1
1088 NH2CH2OH aminomethanol   
1089 CH3CH2SH ethanethiol 1A'Cs
1090 CH3CH2SH ethanethiol 1AC1
1091 CH3SCH3 Dimethyl sulfide 1A1C2v
1092 CH3SCH3+ dimethyl sulfide cation   
1093 CH3SeCH3 dimethylselenide 1A1C2v
1094 CuF2 Copper difluoride 2ΠgD∞h
1095 ZnF2 Zinc difluoride 1ΣGD∞h
1096 CNF iso cyanogen fluoride 1ΣC∞v
1097 FCN Cyanogen fluoride 1ΣC∞v
1098 BrCN Cyanogen bromide 1ΣC∞v
1099 FBO Boron monofluoride monoxide   
1100 BeF2 Beryllium fluoride 1ΣgD∞h
1101 MgF2 Magnesium fluoride 1ΣgD∞h
1102 BeCl2 Beryllium chloride 1ΣgD∞h
1103 CaCl2 Calcium Chloride 1ΣgD∞h
1104 ZnCl2 Zinc dichloride 1ΣGD∞h
1105 BeBr2 Beryllium bromide   
1106 CaBr2 Calcium dibromide   
1107 CaF2 Calcium difluoride 1ΣgC2v
1108 FCO Carbonyl fluoride 2A'Cs
1109 FCO+ Carbonyl fluoride cation 1ΣC∞v
1110 ClCO carbonyl monochloride 2A'Cs
1111 BF2 Boron difluoride radical 2A1C2v
1112 FNO Nitrosyl fluoride 1A'Cs
1113 ClNO Nitrosyl chloride 1A'Cs
1114 FNS Thionitrosyl fluoride 1A'Cs
1115 FSN Thiazyl fluoride 1A'Cs
1116 OPCl Phosphorus oxychloride   
1117 BrNO Nitrosyl bromide 1A'Cs
1118 CF2 Difluoromethylene 1A1D∞h
1119 CF2 Difluoromethylene 3B1C2v
1120 CF2- Difluoromethylene anion 2B1C2v
1121 CF2+ Difluoromethylene cation 2A1C2v
1122 CFCl chlorofluoromethylene 1A'Cs
1123 SiF2 Silicon difluoride 1A1C2v
1124 SiF2 Silicon difluoride 3B1C2v
1125 SiF2+ Silicon difluoride cation 2A1C2v
1126 CCl2- dichloromethylene anion 2B1C2v
1127 CCl2+ dichloromethylene cation 2A1C2v
1128 GeF2 Germanium difluoride 1A1C2v
1129 GeCl2 Germanium dichloride 1A1C2v
1130 CBr2 dibromomethylene 1A1C2v
1131 CBr2 dibromomethylene 3B1C2v
1132 FOO+ Fluorine dioxide cation   
1133 ClOO+ chloroperoxy cation 1A'Cs
1134 OClO Chlorine dioxide 2B1D∞h
1135 OClO- Chlorine dioxide anion 1A'Cs
1136 OClO+ Chlorine dioxide cation 1A1C2v
1137 ClSO Sulfur chloride oxide 2A"Cs
1138 BrOO Bromine dioxide   
1139 OBrO Bromine dioxide radical 2B1C2v
1140 NF2+ Difluoroamino cation 1A1C2v
1141 PF2 Phosphorus difluoride   
1142 PF2+ Phosphorus difluoride cation   
1143 FClO chlorosyl fluoride 1A'Cs
1144 ClOF Chlorine hypofluorite 1A'Cs
1145 SF2 sulfur difluoride 1A1C2v
1146 SF2- sulfur difluoride anion 2A'Cs
1147 SF2- sulfur difluoride anion 2ΠD∞h
1148 SF2+ sulfur difluoride cation 2B1C2v
1149 SCl2 Sulfur dichloride 1A1C2v
1150 SeF2 Selenium difluoride   
1151 BrOCl Bromine hypochlorite 1A'Cs
1152 SeCl2 Selenium Dichloride   
1153 SBr2 Sulfur dibromide   
1154 SeBr2 Selenium dibromide   
1155 BrOBr Bromine oxide 1A1C2v
1156 F3- trifluoride anion 1ΣgD∞h
1157 Cl3- trichloride anion 1ΣgD∞h
1158 Br3- tribromide anion   
1159 SFCl Sulfur chloride fluoride   
1160 HCCF Fluoroacetylene 1ΣC∞v
1161 HCCF+ fluoroacetylene cation 2ΠC∞v
1162 HCCCl Chloroacetylene 1ΣC∞v
1163 HCCBr bromoacetylene 1ΣC∞v
1164 HFCO formyl fluoride 1A'Cs
1165 HFCO+ formyl fluoride cation 2A'Cs
1166 COHCl Formyl chloride 1A'Cs
1167 COHBr Formyl bromide 1A'Cs
1168 CHCl2 dichloromethyl radical 2B1C2v
1169 CHCl2 dichloromethyl radical 2A'Cs
1170 CHF2 difluoromethyl radical 2ACs
1171 CHF2+ difluoromethyl cation   
1172 CHFCl Chlorofluoromethyl radical   
1173 CHFCl+ Chlorofluoromethyl cation   
1174 CHCl2+ dichloromethyl cation   
1175 CHBr2 dibromomethyl radical   
1176 HOClO Chlorous acid 1AC1
1177 NHF2 difluoramine   
1178 NHCl2 dichloroamine   
1179 CH2F2 Methane, difluoro- 1A1C2v
1180 CH2FCl fluorochloromethane 1A'Cs
1181 SiH2F2 difluorosilane   
1182 CH2Cl2 Methylene chloride 1A1C2v
1183 CH2BrF Methane, bromofluoro- 1A'Cs
1184 CH2BrCl Methane, bromochloro- 1A'Cs
1185 CH2Br2 dibromomethane 1A1C2v
1186 SiH2Cl2 dichlorosilane 1A1C2v
1187 CH3MgBr Methyl Magnesium Bromide   
1188 CH2CHF Ethene, fluoro- 1A'Cs
1189 CH2FOH fluoromethanol   
1190 CH3OCl methyl hypochlorite 1A'Cs
1191 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1192 CHClCH3 1-chloroethyl radical 2AC1
1193 C2H5F fluoroethane 1A'Cs
1194 C2H5Br Ethyl bromide 1A'Cs
1195 KrF2 Krypton difluoride 1ΣGD∞h
1196 B4H10 Tetraborane(10) 1A1C2v
1197 C4 Carbon tetramer 3ΣgD∞h
1198 C4 Carbon tetramer   
1199 C4+ Carbon tetramer cation 2ΠgD∞h
1200 C4H2 Diacetylene 1ΣgD∞h
1201 C4H2+ diacetlyene cation 2ΠgD∞h
1202 C4H4 cyclobutadiene 1AgD2h
1203 C4H4 Tetrahedrane   
1204 C4H6 1-Methylcyclopropene 1AC1
1205 CH2CHCHCH2 1,3-Butadiene 1AC2
1206 CHCCH2CH3 1-Butyne 1A'Cs
1207 CH3CHCHCH2 methylallyl radical 2A"Cs
1208 C4H8 methylcyclopropane 1A'Cs
1209 CH2CHCH2CH3 1-Butene 1AC1
1210 CH3CH2CH2CH3 Butane 1AgAnti
1211 CH3CH2CH2CH3 Butane 1AGauche
1212 Li3N trilithium nitride 1A'D3h
1213 Li3N trilithium nitride 1A1C3v
1214 C2N2 Cyanogen 1ΣgD∞h
1215 As4 Arsenic tetramer 1A1Td
1216 HCCCN Cyanoacetylene 1ΣC∞v
1217 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1218 H2CNCN cyanamide, methylene   
1219 HNCCNH Ethenediimine   
1220 C3H3N+ acrylonitrile cation 2A"Cs
1221 CH3N3 methyl azide 1A'Cs
1222 NH2CCNH2 Diaminoacetylene 1AC2
1223 NH2CCNH2 Diaminoacetylene 1A1D2d
1224 NH2CH2CN Aminoacetonitrile 1A'Cs
1225 CH3NHN2+ methyl azide, protonated 1AC1
1226 C2H5CN ethyl cyanide 1A'Cs
1227 CH5N3 Guanidine 1AC1
1228 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1229 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1230 H2NCHCHNH2 diaminoethylene   
1231 CH6N3+ guanidinium 1A1'D3h
1232 CH6N3+ guanidinium 1A1D3
1233 CH7N3 triaminomethane   
1234 C4H8 cyclobutane 1A1D2d
1235 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1236 P(CH3)3 trimethylphosphine 1A1C3v
1237 N(SiH3)3 trisilylamine   
1238 (CH3)3NH+ protonated trimethyl amine   
1239 C3H7NH3+ n-propylamine, protonated 1A'Cs
1240 K2O2 dipotassium dioxide   
1241 C3O Tricarbon monoxide 1ΣC∞v
1242 ONNO NO dimer 1Agtrans C2H
1243 ONNO NO dimer 1A1cis C2V
1244 S2N2 Disulfur dinitride 1AGD2h
1245 CO3-- carbonate 1A1'D3h
1246 CS3-- Carbonotrithioate   
1247 NO3- nitrate anion 1A1'D3h
1248 NO3+ nitrogen trioxide cation 1A1C2v
1249 SO3 Sulfur trioxide 1A1'D3h
1250 SO3- Sulfur trioxide anion 2A1pyramidal
1251 SO3- Sulfur trioxide anion 2A2"planar
1252 SO3-- Sulfate dianion   
1253 SO3+ Sulfur trioxide cation 2A2'D3h
1254 SeO3 selenium trioxide 1A1'D3h
1255 S4 Sulfur tetramer   
1256 S4 Sulfur tetramer   
1257 S4 Sulfur tetramer   
1258 HCO3- bicarbonate anion   
1259 HSO3 Hydroxysulfonyl radical 2AC1
1260 NH2NO2 nitramide 1A'Cs
1261 C3H2O Propadienal   
1262 C3H2O Propadienal   
1263 C2H2O2 Ethanedial 1AgC2h
1264 H2CO3 Carbonic acid 1A1C2v
1265 H2NO3+ Nitric Acid, Protonated 1A1C2v
1266 H2SO3 Sulfurous acid 1A'Cs
1267 CH3NCO methylisocyante   
1268 HOCH2CN cyanomethanol   
1269 CH3COO- acetate anion 1A'eclipsed
1270 CH3NO2 Methane, nitro- 1A'Cs
1271 NH2COOH Carbamic acid 1A'Cs
1272 NH2COOH Carbamic acid 1AC1
1273 H3AlO3 Aluminum hydroxide   
1274 H3CO3+ carbonic acid, protonated 1A'C3h
1275 CH2CHCHO Acrolein 1A'Cs
1276 CH2CHCHO Acrolein   
1277 NH2CONH2 Urea 1AC2
1278 NH2CONH2 Urea 1A'Cs
1279 NH2CONH2 Urea 1A1C2v
1280 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1281 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1282 NH3COOH+ protonated Carbamic acid 1A'Cs
1283 CH3COCH2 Acetonyl radical 2A"Cs
1284 CH2C(OH)NH2 1-amino vinyl alchohol   
1285 CH3C(OH)=NH Ethaninidic acid   
1286 CH3CHNOH Acetaldoxime 1A'CS cis
1287 HCONHCH3 N-methylformamide 1A'CS cis
1288 HCONHCH3 N-methylformamide 1A'CS trans
1289 CH3CSNH2 Ethanethioamide   
1290 CH5N2O+ urea, N-protonated 1A'Cs
1291 H2NCOHNH2+ urea, protonated 1A'Cs
1292 C2H5OO ethylperoxy radical 2A'Cs
1293 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1294 C3H5OH Cyclopropanol 1AC1
1295 C3H6O 2-Propen-1-ol 1AC1
1296 C3H6O Acetone enol 1A'Cs
1297 C3H6O Oxetane 1A1C2v
1298 C3H6O Oxetane 1A'Cs
1299 CH3CH2CHO Propanal 1A'Cs
1300 CH3COCH3- acetone anion 2A'Cs
1301 CH3CSCH3 Thioacetone 1A1C2v
1302 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1303 C3H7OH 1-Propanol 1A'Cs
1304 C3H7OH 1-Propanol   
1305 CH3OC2H5 Ethane, methoxy- 1A'Cs
1306 Li2F2 Lithium fluoride dimer   
1307 C2F2 difluoroacetylene 1ΣgD∞h
1308 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1309 FNO2 Nitryl fluoride 1A1C2v
1310 FONO Nitrosyl hypofluorite 1A'CS cis
1311 ClONO chlorine nitrite 1A'CS cis
1312 BrONO Bromine nitrite 1A'CS trans
1313 CF2O Carbonic difluoride 1A1C2v
1314 CF2O+ Carbonic difluoride cation   
1315 COFCl Carbonic chloride fluoride 1A'Cs
1316 Cl2CS Thiophosgene 1A1C2v
1317 COBr2 Carbonic dibromide 1A1C2v
1318 BF3 Borane, trifluoro- 1A'D3h
1319 BF3- Borane, trifluoro- anion 2A1C3v
1320 BF3+ boron trifluoride cation 2B2C2v
1321 BF3+ boron trifluoride cation   
1322 AlF3 Aluminum trifluoride 1A1'D3h
1323 BClF2 Chlorodifluoroborane   
1324 ScF3 Scandium trifluoride 1A1'D3h
1325 BCl3 Borane, trichloro- 1A1'D3h
1326 BCl3+ Boron Trichloride cation   
1327 GaF3 Gallium trifluoride 1A1'D3h
1328 GaCl3 Gallium trichloride 1A1'D3h
1329 BBr3 Boron tribromide 1A1'D3h
1330 ClO3- chlorate anion 1A1C3v
1331 CF3- Trifluoromethyl anion 1A1C3v
1332 CF3+ Trifluoromethyl cation 1A1'D3h
1333 CF2Cl difluorochloromethyl radical   
1334 SiF3 Silicon trifluoride radical 2A1C3v
1335 SiF3+ Silicon trifluoride cation 1A1'D3h
1336 CFCl2 dichlorofluoromethyl radical   
1337 CCl3+ Trichloromethyl cation 1A1'D3h
1338 SiCl3+ trichlorosilyl cation 1A1'D3h
1339 CBr3 tribromomethyl radical   
1340 FOOF Perfluoroperoxide 1AC2
1341 ClO2F Chloryl fluoride 1A'Cs
1342 F2SO Thionyl Fluoride 1A'Cs
1343 ClOOCl Dichlorine dioxide 1AC2
1344 SOCl2 thionyl chloride 1A'Cs
1345 SSCl2 Thiothionyl chloride   
1346 SeOCl2 selenium oxychloride 1A'Cs
1347 NF3 Nitrogen trifluoride 1A1C3v
1348 NF3- Nitrogen trifluoride anion 2A1C3v
1349 NF3- Nitrogen trifluoride anion 2ACs
1350 NF3+ Nitrogen trifluoride cation 2A1C3v
1351 NCl3 nitrogen trichloride 1A1C3v
1352 AsF3 Arsenic trifluoride 1A1C3v
1353 AsCl3 Arsenous trichloride 1A1C3v
1354 NBr3 Nitrogen Tribromide 1A1C3v
1355 PBr3 Phosphorus tribromide 1A1C3v
1356 SF3 Sulfur trifluoride 2A'Cs
1357 ClF3 Chlorine trifluoride 1A1'D3h
1358 ClF3 Chlorine trifluoride 1A1C2v
1359 BrF3 Bromine trifluoride 1A1C2v
1360 HClO3 Chloric Acid 1A'Cs
1361 HClO3 Chloric Acid 1AC1
1362 CHF3 Methane, trifluoro- 1A1C3v
1363 CHF2Cl difluorochloromethane 1A'Cs
1364 SiHF3 trifluorosilane   
1365 CHFCl2 fluorodichloromethane 1A'Cs
1366 CDCl3 trichloromethane-d 1A1C3v
1367 CHBrF2 Methane, bromodifluoro- 1A'Cs
1368 CHFClBr fluorochlorobromomethane 1AC1
1369 CHBrCl2 Methane, bromodichloro- 1A'Cs
1370 CHBr2F dibromofluoromethane   
1371 CHClBr2 Methane, dibromochloro- 1A'Cs
1372 CHBr3 bromoform 1A1C3v
1373 NF3H+ protonated nitrogen trifluoride 1A1C3v
1374 AsF3H+ Arsenic trifluoride, protonated   
1375 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1376 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1377 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1378 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1379 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1380 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1381 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1382 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1383 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1384 C2H4F2 1,2-difluoroethane 1AgC2H anti
1385 C2H4F2 1,2-difluoroethane 1AC2 gauche
1386 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1387 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1388 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1389 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1390 CH2BrCH2Cl 1-bromo-2-chloroethane   
1391 CH2BrCH2Cl 1-bromo-2-chloroethane   
1392 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1393 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1394 CH2CHCH2F Allyl Fluoride   
1395 CH2CHCH2F Allyl Fluoride   
1396 CH3CHCHF trans-1-Fluoro-1-propene   
1397 C3H5Cl 1-Propene, 3-chloro- 1AC1
1398 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1399 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1400 CH2FCH2OH 2-fluoroethanol   
1401 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1402 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1403 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1404 CH2FCH2CH3 1-Fluoropropane   
1405 CH3CHFCH3 2-Fluoropropane 1A'Cs
1406 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1407 CH3CH2CH2Br n-propyl bromide 1A'Cs
1408 CH3CHBrCH3 i-propyl bromide 1A'Cs
1409 B5H9 pentaborane9   
1410 C5H4 pentatetraene   
1411 C5H5 cyclopentadienyl radical 2B1C2v
1412 C5H5- cylopentadienyl anion 1A1'D5h
1413 C5H6 Propellane 1A1D3h
1414 C5H7 cyclopentenyl radical 2A2C2v
1415 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1416 C5H8 1-pentyne 1A'Cs
1417 C5H8 Bicyclo[1.1.1]pentane   
1418 C5H8 Ethenylcyclopropane 1A'Cs
1419 CH2CHCH2CH2CH3 1-pentene 1AC1
1420 Si(CH3)4 tetramethylsilane 1A1Td
1421 N2O3 Dinitrogen trioxide 1A'Cs
1422 C3H2N2 Malononitrile 1A1Cs
1423 CH2N4 1H-Tetrazole 1A'Cs
1424 C3H3N2 imidazolyl radical 2B1C2v
1425 C3H3N2- imidizolyl anion 1A1C2v
1426 C4H4N pyrrolide radical 2A2C2v
1427 C4H4N- pyrrolide anion 1A1C2v
1428 C3H4N2 1H-Imidazole 1A'Cs
1429 C3H4N2 2H-Imidazole 1A1C2v
1430 C3H4N2 4H-Imidazole 1A'Cs
1431 C4H5N Pyrrole 1A1C2v
1432 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1433 C4H6N+ pyrrole, beta-protonated 1A'Cs
1434 C4H6N+ pyrrole, protonated 1A1C2v
1435 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1436 CH3CH2CH2CN Butanenitrile 1A'Cs
1437 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1438 NH(C2H5)2 diethylamine 1A'Cs
1439 NC4H12+ tetramethyl ammonium cation 1A1Td
1440 C3O2 Carbon suboxide 1ΣGD∞h
1441 C3O2+ Carbon suboxide cation 2ΠUD∞h
1442 B2O3 diboron trioxide   
1443 B2O3 diboron trioxide   
1444 MgCO3 Magnesium Carbonate 1A1C2v
1445 BeCO3 Beryllium Carbonate 1A1C2v
1446 CaCO3 Calcium Carbonate 1A1C2v
1447 ONONO Nitrosyl nitrite 1A1C2v
1448 PO4--- phosphate 1A1Td
1449 SO4-- sulfate 1A1Td
1450 HOONO2 peroxy nitric acid 1AC1
1451 HSO4- bisulfate anion 1A'Cs
1452 C3H2O2 Propiolic acid 1A'Cs
1453 CHOCOOH oxo acetic acid 1A'Cs
1454 CHOOCHO diformyl ether   
1455 H2SeO4 Selenic acid 1AC2
1456 C3H3NO Isoxazole 1A'Cs
1457 C3H3NO Oxazole 1A'Cs
1458 C3H3NS Thiazole   
1459 H3PO4 Phosphoric Acid 1AC3
1460 CH3COCCH 3-butyn-2-one 1A'Cs
1461 C4H4Se selenophene   
1462 C3H4O2 Methyl glyoxal 1A'Cs
1463 C3H4O2 propanedial 1AC1
1464 C3H4O2 propenalol 1A'Cs
1465 HOCHCCHOH allenediol 1AC2
1466 C2H4O3 1,2,3-trioxolane 1A'Cs
1467 C2H4O3 trioxolane124 1AC2
1468 HOCH2COOH Hydroxyacetic acid 1ACs
1469 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1470 CH3OCH2CN Methoxyacetonitrile 1AC1
1471 CH3SO2NH2 methanesulfonamide 1A'Cs
1472 C4H6O cis-2-butenal 1ACs
1473 C4H6O Furan, 2,5-dihydro- 1A1Cs
1474 CH2CHOCHCH2 Vinyl ether 1AC1
1475 CH2CHSCHCH2 Divinyl sulfide   
1476 CH3CH2COOH Propanoic Acid 1A'Cs
1477 HCOOC2H5 Ethyl formate 1A'Cs
1478 C2H6O2S Dimethyl sulfone 1A1C2v
1479 CH3SSSCH3 dimethyl trisulfide 1AC2
1480 C4H8S Thiophene, tetrahydro- 1AC1
1481 C3H8O2 1,3-Propanediol 1A1C1
1482 C4H10O 1-Butanol 1A'Cs
1483 C4H10O 1-Propanol, 2-methyl- 1AC1
1484 C4H10O Methyl propyl ether 1AC1
1485 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1486 C4H9SH 1-Butanethiol   
1487 ClONO2 Chlorine nitrate 1A'Cs
1488 BrONO2 Bromine nitrate 1A'Cs
1489 TiCl4 Titanium tetrachloride 1A1Td
1490 ClO4- perchlorate anion 1A1Td
1491 BF4- tetrafluoroboron anion 1A1Td
1492 SO2F2 Sulfuryl fluoride 1A1C2v
1493 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1494 CF2Cl2 difluorodichloromethane 1A1C2v
1495 TiF4 Titanium tetrafluoride 1A1Td
1496 CF3Br Bromotrifluoromethane 1A1C3v
1497 GeF4 Germanium tetrafluoride 1A1Td
1498 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1499 CBrCl2F bromodichlorofluoromethane   
1500 CBrCl3 Methane, bromotrichloro- 1A1C3v
1501 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1502 GeCl4 Germanium Tetrachloride 1A1Td
1503 CBr2ClF dibromochlorofluoromethane   
1504 CBr2Cl2 dibromodichloromethane 1A1C2v
1505 CFBr3 fluorotribromomethane 1A1C3v
1506 CBr3Cl tribromochloromethane 1A1C3v
1507 CBr4 Carbon tetrabromide 1A1Td
1508 SiBr4 Silicon tetrabromide 1A1Td
1509 ClOF3 Chlorine trifluoride oxide 1A'Cs
1510 SF4 Sulfur tetrafluoride 1A1C2v
1511 SeF4 Selenium tetrafluoride   
1512 SCl4 Sulfur tetrachloride   
1513 HClO4 perchloric acid 1ACs
1514 CF3OH trifluoromethanol 1A'Cs
1515 CH2ClCCCl 1,3-dichloropropyne   
1516 CHCl2CCH 3,3-dichloropropyne   
1517 CHCl2CHO dichloroacetaldehyde 1AC1
1518 CHCl2CHO dichloroacetaldehyde   
1519 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1520 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1521 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1522 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1523 SiCl3CH3 methyltrichlorosilane 1A1C3v
1524 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1525 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1526 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1527 CH2FCH2CH2F 1,3-difluoropropane   
1528 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1529 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1530 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1531 C2H2N2O Furazan   
1532 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1533 NH3BF3 Amminetrifluoroboron 1A1C3v
1534 C6H2 hexatriyne 1ΣgD∞h
1535 C6H5- phenyl anion 1A1C2v
1536 C6H6 Prismane   
1537 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1538 C6H6 Benzvalene 1A1C2v
1539 C6H6 Dewar Benzene   
1540 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1541 C6H6 Trimethylenecycopropane 1A'D3h
1542 C6H7+ benzene, protonated 1A1C2v
1543 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1544 C6H10 1,5-Hexadiene 1AgC2
1545 C6H10 3-Hexyne 1A1C2v
1546 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1547 C6H12 (E)-hex-3-ene 1AGCi
1548 C6H12 (Z)-hex-2-ene 1AC1
1549 C6H12 (Z)-hex-3-ene 1AC2
1550 C6H12 2,3-dimethylbut-1-ene 1A'C2
1551 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1552 C4H2N2 Fumaronitrile 1AgC2h
1553 C5H6N+ Pyridinium 1A1C2v
1554 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1555 Na2CO3 Sodium Carbonate 1A1C2v
1556 C2O4-- oxalate anion 1A1D2d
1557 MgSO4 Magnesium Sulfate 1A1C2v
1558 N2O4 Dinitrogen tetroxide 1AgD2d
1559 C3H2O3 vinylene carbonate   
1560 C2H2O4 Oxalic Acid 1AgC2h
1561 C2H4N2S2 Ethanedithioamide 1AGC2h
1562 C2H4CO3 Ethylene carbonate 1A1C2v
1563 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1564 C5H6O 2H-Pyran   
1565 C5H6O 2-methylfuran 1A'Cs
1566 C5H6O 3-Methylfuran 1A'Cs
1567 C5H6O Pentadienal   
1568 C4H6O2 γ–Butyrolactone 1AC1
1569 C4H6O2 Crotonic Acid 1A'Cs
1570 C4H6OS Vinyl sulfoxide 1A'Cs
1571 C3H6O3 1,3,5-Trioxane 1A1C1
1572 C3H6S3 1,3,5-Trithiane 1A1C3v
1573 C4H7NO Ethoxyacetonitrile 1A'Cs
1574 C3H7ONO Propyl nitrite 1A'Cs
1575 C3H7ONO Propyl nitrite 1AC1
1576 C5H8O Cyclopentanone 1AC2
1577 C5H8O Methyl cyclopropyl ketone 1A'Cs
1578 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1579 C4H8O2 Ethyl acetate 1A'Cs
1580 C5H10O 2-methylbutyraldehyde 1AC1
1581 C5H10O 3-Pentanone 1A1C2v
1582 C4F2 difluorobutadiyne   
1583 ClCOClCO Oxalyl chloride 1AGC2h
1584 B2Cl4 Diboron tetrachloride 1A1D2
1585 C2ClF3 Ethene, chlorotrifluoro-   
1586 CF2CCl2 difluorodichloroethylene 1A1C2v
1587 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1588 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1589 C2Br4 tetrabromoethene   
1590 CF3OF Trifluoromethylhypofluorite 1A'Cs
1591 SiF5- silicon pentafluoride anion   
1592 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1593 AsF5 Arsenic pentafluoride 1A1'D3h
1594 SF5 Sulfur pentafluoride 2A1C4v
1595 SF5+ pentafluoro sulfur cation 1A1'D3h
1596 CF3CHO trifluoroacetaldehyde 1A'Cs
1597 CCl3CHO trichloroacetaldehyde 1A'Cs
1598 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1599 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1600 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1601 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1602 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1603 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1604 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1605 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1606 CF3COOH trifluoroacetic acid 1A'Cs
1607 C4H3ClO Furan, 2-chloro 1A'Cs
1608 C4H3ClO Furan,3-chloro 1A'Cs
1609 C4H8O2 Butanoic acid 1AC1
1610 C7H7 cycloheptatrienyl radical 2A2C2v
1611 C7H7+ cycloheptatrienyl cation 1A1'D7h
1612 C7H14 cycloheptane 1AC2
1613 CH(CN)3 tricyanomethane   
1614 HN=C=C(CN)2 Dicyanoketenimine   
1615 C6H15N triethylamine 1AC3
1616 C6H6O 2,5-Cyclohexadienone 1A1C2v
1617 HO2CCHNH2CH2OH Serine 1AC1
1618 C5H8O2 Acetylacetone 1AC2
1619 C7H10 Norbornene   
1620 C6H12O Oxepane   
1621 C3H7OC3H7 di-n-propyl ether 1A1C2v
1622 C3H7OC3H7 di-n-propyl ether 1AC2
1623 CF3COO- trifluoro acetate anion 1A'Cs
1624 CF3COF trifluoroacetyl fluoride 1A'Cs
1625 PF6 Hexafluorophosphate neutral 2B2C2v
1626 PF6- Hexafluorophosphate ion 1A1GOh
1627 SF6 Sulfur Hexafluoride 1A1GOh
1628 SeF6 Selenium hexafluoride 1A1GOh
1629 SF5Cl sulfur chloropentafluoride 1A1C4v
1630 CF3CHF2 pentafluoroethane 1A'Cs
1631 C8H6 Calicene 1A1C2v
1632 C8H6 benzocyclobutadiene 1A1C2v
1633 C8H6 Pentalene 1AgC2h
1634 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1635 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1636 C6H12N2 Triethylenediamine 1A1D3
1637 S4N4 Tetrasulfur tetranitride   
1638 C6H5CHO benzaldehyde 1A'Cs
1639 C5H9NO2 Proline 1AC1
1640 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1641 C4F4 tetrafluorcyclobutadiene 1AGC2h
1642 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1643 CF3CF2Cl pentafluorochloroethane 1A'Cs
1644 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1645 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1646 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1647 C6H4Cl2 1,4-dichlorobenzene   
1648 C6H5NO nitrosobenzene 1A'Cs
1649 C9H8 Indene 1A'Cs
1650 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1651 C9H20 Nonane 1A1C2v
1652 C5H4N4 purine 1ACs
1653 C3H3N3O3 cyanuric acid 1A1'D3h
1654 CH3COC6H5 acetophenone 1AC1
1655 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1656 C3F6 hexafluoropropene   
1657 C6H3F3 Benzene trifluoride 123 1A1C2v
1658 C8H18O 1-Octanol   
1659 C10H8 Azulene 1A1C2v
1660 C10H8 naphthalene 1AgD2h
1661 C10H10 bullvalene   
1662 C6N4 Tetracyanoethylene 1AGD2h
1663 C10H22 Decane 1AGC2h
1664 C4F6 perfluorobutadiene 1AgC2h
1665 C4F6 perfluorobutadiene 1AC2
1666 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1667 B12H12-- Dodecahydrododecaborate(2-)   
1668 C12H8 biphenylene 1AgD2h
1669 C12H10 Heptalene 1AC2
1670 C6H12O6 Inositol 1A1GD3d
1671 S2F10 disulphur decafluoride   
1672 C12H10N2 azobenzene 1AGC2h
1673 C6H5COC6H5 benzophenone 1AC2
1674 C16H10 Pyrene 1AgD2h
1675 C19H16 Triphenylmethane 1AC3
1676 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 Zn- Zinc atom anion zn-  
9 Zn+ Zinc atom cation zn+  
10 AlH aluminum monohydride alh  
11 BH2 boron dihydride bh2  
12 AlH2 aluminum dihydride alh2  
13 Ti- Titanium atom anion ti-  
14 Ti+ Titanium atom cation ti+  
15 Sn Tin atom sn  
16 Sn+ Tin cation sn+  
17 SnH4 Stannane snh4  
18 Sb Antimony atom sb  
19 NH Imidogen nh  
20 SbH Antimony monohydride sbh  
21 ND2 Amidogen-d2 nd2  
22 PH2 Phosphino radical ph2  
23 ND3 Ammonia-d3 nd3  
24 SbH3 Stibine sbh3  
25 Cr Chromium atom cr  
26 Te Tellurium atom te  
27 Te+ Tellurium atom cation te+  
28 DO Hydroxyl-d od  
29 DS Mercapto-d ds  
30 TeH Telluryl radical teh  
31 D2O Deuterium oxide d2o  
32 D2S Hydrogen sulfide-d2 d2s  
33 H2Te Hydrogen Telluride h2te  
34 Mn Manganese atom mn  
35 I Iodine atom iodine  
36 I- Iodine atom anion iodine-  
37 I+ Iodine atom cation iodine+  
38 DCl Hydrochloric acid-d dcl  
39 HI Hydrogen iodide hi  
40 HI+ Hydrogen iodide cation hi+  
41 H2I+ Iodonium h2i+  
42 Fe Iron atom fe  
43 Xe Xenon atom xe  
44 XeH+ Xenon, protonated xeh+  
45 Co Cobalt atom cobalt  
46 Ni Nickel atom ni  
47 Al2 Aluminum diatomic al2  
48 BC+ boron monocarbide cation bc+  
49 Si2 Silicon diatomic si2  
50 CH2SiH2 silaethylene ch2sih2  
51 C2H5+ Ethyl cation c2h5+  
52 CH3SiH3 methyl silane ch3sih3  
53 CP Carbon monophosphide cp  
54 SiN Silicon nitride sin  
55 TiN Titanium mononitride tin  
56 SbN Antimony nitride sbn  
57 HNB hydrogen nitrogen boron hnb  
58 HNC hydrogen isocyanide hnc  
59 HCP Phosphaethyne hcp  
60 HPO Hydrogen phosphorus oxide hpo  
61 P2H4 Diphosphine p2h4  
62 CH3PH2 Methyl phosphine ch3ph2  
63 BeS beryllium sulfide bes  
64 MgO magnesium oxide mgo  
65 MgS magnesium sulfide mgs  
66 AlO Aluminum monoxide alo  
67 BS boron sulfide bs  
68 AlS Aluminum sulfide als  
69 CS carbon monosulfide cs  
70 GeO+ Germanium monoxide cation geo+  
71 TeO Tellurium monoxide teo  
72 Te2 Tellurium diatomic te2  
73 NaOH sodium hydroxide naoh  
74 MgOH magnesium hydroxide mgoh  
75 CH3O Methoxy radical ch3o  
76 CH3S thiomethoxy ch3s  
77 H2ONH3 Water Ammonia Dimer h2onh3  
78 KF Potassium Fluoride kf  
79 KCl Potassium Chloride kcl  
80 KBr Potassium Bromide kbr  
81 LiI Lithium Iodide lii  
82 NaI Sodium Iodide nai  
83 KI Potassium Iodide ki  
84 BeF Beryllium monofluoride bef  
85 BeCl beryllium monochloride becl  
86 MgF Magnesium monofluoride mgf  
87 MgCl magnesium monochloride mgcl  
88 ZnF- Zinc monofluoride anion znf-  
89 ZnF+ Zinc monofluoride cation znf+  
90 BCl boron monochloride bcl  
91 AlI Aluminum monoiodide ali  
92 CCl carbon monochloride ccl  
93 NF nitrogen fluoride nf  
94 PF phosphorus monofluoride pf  
95 PCl phosphorus chloride pcl  
96 SbF Antimony monofluoride sbf  
97 SbCl Antimony monochloride sbcl  
98 IO Iodine monoxide io  
99 ClF- clorine monofluoride anion clf-  
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 CH3I methyl iodide ch3i  
110 SiH3I Silyl Iodide sih3i  
111 C3H3 Propargyl radical propargyl  
112 CuCN Copper cyanide cucn  
113 HCNN diazomethyl radical hcnn  
114 CH2N2 diazirine ch2n2  
115 C2H5N Aziridine c2h5n  
116 CH2CHNH2 aminoethene aminoethene  
117 CH2NCH3 N-methylmethanimine nmm  
118 NH2BHNH2 diaminoborane nh2bhnh2  
119 CH3NHCH3 Dimethylamine ch3nhch3  
120 NH2CH2NH3+ diaminoethane, protonated pdam  
121 CNO- fulminate cno-  
122 NCO- cyanate nco-  
123 SCN thiocyanato radical scn  
124 BO2 Boron dioxide bo2  
125 SiO2 silicon dioxide sio2  
126 SCTe Carbon sulfide Telluride scte  
127 PO2 Phosphorus dioxide po2  
128 PO2- Phosphorus dioxide anion po2-  
129 SO2- Sulfur dioxide anion so2-  
130 TeO2 Tellurium Dioxide teo2  
131 CS2H+ Carbon disulfide, protonated cs2h+  
132 HNCO Isocyanic acid hnco  
133 HNNO nitrosoazane hnno  
134 HNO2 Nitrous acid hno2  
135 CH3CO Acetyl radical ch3co  
136 CH3CO- Acetyl anion ch3co-  
137 NH3CHO+ Formamide, N-Protonated nh3cho+  
138 CH3OOH Methyl peroxide ch3ooh  
139 H2OH2CO water formaldehyde dimer h2oh2co  
140 CH3CH2OH Ethanol etoh  
141 CH3OCH3 Dimethyl ether meome  
142 CH3OHH2O methanol water dimer ch3ohh2o  
143 H2OCH3OH water methanol dimer h2och3oh  
144 ClCN chlorocyanogen clcn  
145 ICN Cyanogen iodide icn  
146 MgCl2 Magnesium dichloride mgcl2  
147 INO Nitrosyl iodide ino  
148 CCl2 dichloromethylene ccl2  
149 SiCl2 Dichlorosilylene sicl2  
150 FOO Dioxygen monofluoride radical foo  
151 ClOO chloroperoxy radical cloo  
152 ClS2 Sulfur chloride cls2  
153 NF2 Difluoroamino radical nf2  
154 F2O Difluorine monoxide f2o  
155 Cl2O Dichlorine monoxide cl2o  
156 I3- triiodide i3-  
157 BHF2 Difluoroborane bhf2  
158 BHCl2 Borane, dichloro- bhcl2  
159 CH2FI fluoroiodomethane ch2fi  
160 CH2ClI chloroiodomethane ch2cli  
161 CH2BrI bromoiodomethane ch2bri  
162 CH2I2 Diiodomethane ch2i2  
163 CH2CHF+ fluoroethene cation ch2chf+  
164 C2H3Cl Ethene, chloro- ch2chcl  
165 C2H3Br vinyl bromide c2h3br  
166 C2H3I Vinyl iodide c2h3i  
167 CH3CH2Cl Ethyl chloride c2h5cl  
168 CH3SiFH2 fluoromethylsilane ch3sifh2  
169 C2H5I Ethyl iodide c2h5i  
170 XeF2 Xenon difluoride xef2  
171 C2H3CCH 1-Buten-3-yne c2h3cch  
172 H2CCCCH2 Butatriene h2cccch2  
173 C4H6 Cyclobutene c822355  
174 C4H6 Methylenecyclopropane c6142730  
175 CH2CCHCH3 1,2-Butadiene butad12  
176 CH3CCCH3 2-Butyne c503173  
177 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
178 CH3CHCHCH3 2-Butene, (E)- bute2e  
179 CH3CHCHCH3 2-Butene, (Z)- bute2z  
180 B(CH3)3 trimethylborane bme3  
181 Al(CH3)3 trimethyl aluminum tma  
182 C(CH3)3 Tert-butyl radical tbutyl  
183 CH2CH(CH3)2 Isobutyl radical isobutyl  
184 CH3CHCH2CH3 2-Butyl radical butyl2  
185 CH3CH(CH3)CH3 Isobutane isobutane  
186 SiH(CH3)3 trimethylsilane trimsi  
187 C2N2+ Cyanogen cation c2n2+  
188 P4 Phosphorus tetramer p4  
189 C3H3N acrylonitrile ch2chcn  
190 C3H7N Cyclopropylamine cpram  
191 C3H7N Azetidine azet  
192 CH3NHNHCH3 dimethyl hydrazine dmh  
193 CH3CH(NH2)CH3 2-Propanamine pram2  
194 N(CH3)3 Trimethylamine trimeam  
195 As(CH3)3 trimethyl arsine tmas  
196 Li2O2 dilithium dioxide li2o2  
197 B2O2 Diboron dioxide b2o2  
198 NO3 Nitrogen trioxide no3  
199 TeO3 Tellurium trioxide teo3  
200 HNO3 Nitric acid hno3  
201 C2H2CO cyclopropenone c2h2co  
202 HCCCHO 2-propynal hcccho  
203 C2H2O2+ Ethanedial cation c2h2o2+  
204 H2CS3 thiocarbonic acid h2cs3  
205 C2H3NO Nitrosoethylene c2h3no  
206 CH3ONO Methyl nitrite ch3ono  
207 H3BO3 Boric acid h3bo3  
208 C3H4O 2-Propyn-1-ol c107197  
209 C3H4O Cyclopropanone cpone  
210 C3H4O Methylketene c6004440  
211 NH2CONH2+ Urea cation urea+  
212 NH2CSNH2 Thiourea thiourea  
213 C2H4O2 1,3-dioxetane c2h4o2  
214 CH3COOH Acetic acid ch3cooh  
215 CH3OCHO methyl formate ch3ocho  
216 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
217 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
218 HCOOHH2O Formic acid water dimer hcoohh2o  
219 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
220 CH3CONH2 Acetamide acetamide  
221 C3H6O Propylene oxide prox  
222 CH3COCH3 Acetone acetone  
223 C3H6S Thietane thietane  
224 C3H6S Thiirane, methyl- methiirane  
225 C2H6O2 1,2-Ethanediol ethdiol  
226 CH3OOCH3 dimethylperoxide dmp  
227 CH3SOCH3 Dimethyl sulfoxide dmso  
228 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
229 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
230 CH3COHCH3+ acetone, protonated acetoneh+  
231 CH3CHOHCH3 Isopropyl alcohol isoproh  
232 C3H7SH 1-Propanethiol prsh  
233 CH3CHSHCH3 2-Propanethiol isoprsh  
234 CH3SCH2CH3 Ethane, (methylthio)- etsme  
235 H2OCH3OCH3 water dimethylether dimer h2och3och3  
236 Na2F2 Sodium Fluoride Dimer na2f2  
237 Na2Cl2 Disodium dichloride na2cl2  
238 C2Cl2 dichloroacetylene c2cl2  
239 ClNO2 Nitryl chloride clno2  
240 N2F2 (Z)-Difluorodiazene n2f2_z  
241 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
242 CCl2O Phosgene cl2co  
243 AlF2Cl Aluminum chloride difluoride alclf2  
244 AlFCl2 Aluminum dichloride fluoride alcl2f  
245 AlCl3 Aluminum trichloride alcl3  
246 AlBr3 Aluminum Bromide albr3  
247 ClO3 Chlorine trioxide clo3  
248 BrO3- Bromate anion bro3-  
249 CF3 Trifluoromethyl radical cf3  
250 CCl3 Trichloromethyl radical ccl3  
251 CCl3- Trichloromethyl anion ccl3-  
252 SiCl3 trichlorosilyl radical sicl3  
253 FSSF Difluorodisulfane fssf  
254 S2F2 Thio-thionyl fluoride s2f2  
255 PF3 Phosphorus trifluoride pf3  
256 PCl3 Phosphorus trichloride pcl3  
257 SbF3 Antimony Trifluoride sbf3  
258 SbCl3 Antimony Trichloride sbcl3  
259 AsBr3 Arsenic tribromide asbr3  
260 NI3 Nitrogen triiodide ni3  
261 PI3 Phosphorus triiodide pi3  
262 ClSSCl Disulfur dichloride s2cl2  
263 IF3 iodone trifluoride if3  
264 CHCl3 Chloroform chcl3  
265 SiHCl3 Trichlorosilane sihcl3  
266 CHF2I difluoroiodomethane chf2i  
267 CHFClI fluorochloroiodomethane chfcli  
268 CHCl2I dichloroiodomethane chcl2i  
269 CHI3 Iodoform chi3  
270 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
271 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
272 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
273 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
274 C2H2Br2 1,1-dibromoethene c2h2br2  
275 CH2FCHO Fluoroacetaldehyde ch2fcho  
276 CH3COF Acetyl fluoride ch3cof  
277 CH3COCl Acetyl Chloride ch3cocl  
278 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
279 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
280 CH2CFCH3 2-fluoropropene 2fpro  
281 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
282 C3H9O+ trimethyl oxonium cation c3h9o+  
283 C5H6 1,3-Cyclopentadiene c542927  
284 C5H6 1-Buten-3-yne, 2-methyl- c78808  
285 C5H6 3-Penten-1-yne, (E)- c2004695  
286 C5H6 3-Penten-1-yne, (Z)- c1574409  
287 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
288 C5H6 Cyclopropylacetylene c6746947  
289 C5H7 1,3-pentadienyl radical pdyl  
290 C5H8 1,2-Butadiene, 3-methyl- c598254  
291 C5H8 1,2-Pentadiene c591957  
292 C5H8 1,3-Butadiene, 2-methyl- c78795  
293 C5H8 1,3-Pentadiene, (E)- c2004708  
294 C5H8 1,4-Pentadiene c591935  
295 C5H8 2,3-Pentadiene c591968  
296 C5H8 Cyclobutane, methylene- c1120565  
297 C5H8 Cyclopentene c142290  
298 CH3CCCH2CH3 2-Pentyne 2pentyne  
299 C5H10 1-Butene, 2-methyl- c563462  
300 C5H10 2-Butene, 2-methyl- c513359  
301 C5H10 2-Pentene, (E)- c646048  
302 C5H10 2-Pentene, (Z)- c627203  
303 C5H10 Cyclopentane c287923  
304 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
305 C5H11 2-Methylbut-2-yl radical c4348350  
306 C5H12 Butane, 2-methyl- buta2  
307 C5H12 Pentane pentane  
308 C5H12 Propane, 2,2-dimethyl- neopentane  
309 C2H3N3 1H-1,2,4-Triazole c288880  
310 C3H4N2 1H-Pyrazole 1hpyraz  
311 C4H5N (E)-2-Butenenitrile c627269  
312 C4H5N (Z)-2-Butenenitrile c1190767  
313 C4H5N 2H-pyrrole pyrrole2  
314 C4H5N 3H-pyrrole pyrrole3  
315 C4H5N Cyclopropanecarbonitrile c5500210  
316 CH2CHCH2CN Allylcyanide ch2chch2cn  
317 C3H6N2 3-Aminopropionitrile c151188  
318 C5H8 Bicyclo[2.1.0]pentane c185944  
319 C5H8 Spiropentane c157404  
320 C4H9N Cyclobutylamine cbam  
321 C4H9N Pyrrolidine pyrrolidine  
322 C3H10N2 1,2-Diaminopropane diampr12  
323 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
324 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
325 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
326 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
327 H2SO4 Sulfuric acid h2so4  
328 CH3C(O)OO acetyl peroxy radical ch3coo2  
329 CH3NO3 Methyl nitrate ch3no3  
330 C4H4O Furan furan  
331 C4H4O+ Furan cation furan+  
332 C4H4S Thiophene furans  
333 C3H4O2 β–Propiolactone beta  
334 C3H4O2 2-Propenoic acid propenoic2  
335 CH2CHCONH2 Acrylamide c79061  
336 CH5N3S Hydrazinecarbothioamide c79196  
337 H2NCH2COOH Glycine glycine  
338 C4H6O Cyclobutanone cbutone  
339 C4H6O Furan, 2,3-dihydro- furan23h  
340 CHOCHCHCH3 2-Butenal butenal2  
341 C4H6S Thiophene, 2,3-dihydro- thiop23h  
342 C4H6S Thiophene, 2,5-dihydro- thiop25h  
343 C2H6N2O Urea, methyl- c598505  
344 C3H6O2 1,3-Dioxolane dioxolane  
345 CH3COOCH3 methyl acetate aame  
346 C3H7NO dimethylformamide dmf  
347 C3H7NO Propanamide propanam  
348 C2H3OC2H5 Ethene, ethoxy- c109922  
349 C4H8O Cyclobutanol c2919235  
350 C4H8O Furan, tetrahydro- thf  
351 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
352 CH3COCH2CH3 2-Butanone buta2one  
353 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
354 CHOCH2CH2CH3 Butanal butanal  
355 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
356 C3H8O2 Methane, dimethoxy- c109875  
357 C3H8O2 Propylene glycol c57556  
358 C3H8S2 1,3-Propanedithiol c109808  
359 C4H10O 2-Butanol, (.+/-.)- butanol2  
360 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
361 C4H10O Ethoxy ethane etoet  
362 C4H10O Propane, 2-methoxy- c598538  
363 C4H10O+ 1-Butanol cation butanol1+  
364 C2H5SC2H5 Diethyl sulfide etset  
365 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
366 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
367 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
368 FNO3 Fluorine nitrate fno3  
369 ClFO3 Perchloryl fluoride clfo3  
370 SO2Cl2 Sulfuryl chloride so2cl2  
371 F3NO Nitrogen trifluoride oxide f3no  
372 F3PO Phosphoryl fluoride pf3o  
373 Cl3PO Phosphoryl chloride pcl3o  
374 CF4 Carbon tetrafluoride cf4  
375 SiF4 Silicon tetrafluoride sif4  
376 CFCl3 Trichloromonofluoromethane cfcl3  
377 CCl4 Carbon tetrachloride ccl4  
378 CCl4+ Carbon tetrachloride cation ccl4+  
379 SiCl4 Silane, tetrachloro- sicl4  
380 CF3I trifluoroiodomethane cf3i  
381 CCl3I trichloroiodomethane ccl3i  
382 CFClBrI fluorochlorobromoiodomethane cfclbri  
383 CF2I2 difluorodiiodomethane cf2i2  
384 CCl2I2 dichlorodiiodomethane ccl2i2  
385 CBr3I tribromoiododmethane cbr3i  
386 GeBr4 Germanium tetrabromide gebr4  
387 CI4 tetraiodomethane ci4  
388 SiI4 silicon tetraiodide sii4  
389 C2HF3 Trifluoroethylene c2hf3  
390 C2HF3+ Trifluoroethylene cation c2hf3+  
391 CHClCCl2 Trichloroethylene chclccl2  
392 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
393 HSO3F Fluorosulfonic acid hso3f  
394 CHClCCHCl 1,3-dichloroallene chclcchcl  
395 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
396 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
397 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
398 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
399 NH3BCl3 Amminetrichloroboron nh3bcl3  
400 C3H5ClO Oxirane, (chloromethyl)- c106898  
401 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
402 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
403 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
404 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
405 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
406 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
407 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
408 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
409 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
410 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
411 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
412 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
413 C4H9F 1-fluorobutane butaf1  
414 CH3CHFCH2CH3 2-fluorobutane butaf2  
415 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
416 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
417 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
418 XeF4 Xenon tetrafluoride xef4  
419 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
420 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
421 C6H4 Benzyne benzyne  
422 C6H5 phenyl phenyl  
423 C6H6 2,4-Hexadiyne hexadiyne  
424 C6H6 3,4-Dimethylenecyclobutene cb34m  
425 C6H6 Benzene benzene  
426 C6H6+ Benzene cation c6h6+  
427 C6H8 (E)-hexa-1,3,5-triene c821078  
428 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
429 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
430 C6H8 1,3-Cyclohexadiene cyhexadiene13  
431 C6H8 1,4-Cyclohexadiene cyhexadiene14  
432 C6H8 3-Methylenecyclopentene c930267  
433 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
434 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
435 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
436 C6H10 1,3-Hexadiene, (E)- hexdi13e  
437 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
438 C6H10 1,4-Hexadiene, (E)- hexdi14t  
439 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
440 C6H10 1-Butyne, 3,3-dimethyl- c917920  
441 C6H10 1-Hexyne hexyne1  
442 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
443 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
444 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
445 C6H10 2-Hexyne c764352  
446 C6H10 cyclohexene cyclohexene  
447 C6H10 Cyclopentene, 1-methyl- c693890  
448 C6H10 Cyclopentene, 3-methyl- c1120623  
449 C6H10 Cyclopentene, 4-methyl- c1759815  
450 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
451 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
452 C6H12 (E)-2-Hexene e2hexene  
453 C6H12 (E)-3-methylpent-2-ene c616126  
454 C6H12 (Z)-3-methylpent-2-ene c922623  
455 C6H12 2,3-dimethyl-but-2-ene tmeet  
456 C6H12 3-methylenepentane c760214  
457 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
458 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
459 C6H12 Cyclohexane cyclohexane  
460 C6H12 Cyclopentane, methyl- c96377  
461 C6H12 Ethylcyclobutane c4806615  
462 C6H12 hex-1-ene hexene1  
463 C6H14 Butane, 2,2-dimethyl- buta22  
464 C6H14 Butane, 2,3-dimethyl- buta23  
465 C6H14 Hexane hexane  
466 C6H14 Pentane, 2-methyl- penta2  
467 C6H14 Pentane, 3-methyl- penta3  
468 C4N2 2-Butynedinitrile c4n2  
469 C2H2N4 sym-tetrazine ttz  
470 C3H3N3 1,3,5-Triazine triazine135  
471 CH3N5 5-Aminotetrazole c4418615  
472 C4H4N2 1,3-Diazine diazine13  
473 C4H4N2 Pyrazine pyrazine  
474 C4H4N2 Pyridazine pyridazine  
475 C4H4N2 Succinonitrile c110612  
476 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
477 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
478 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
479 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
480 C5H5N E-2,4-pentadienenitrile bdcn  
481 C5H5N Pyridine pyridine  
482 B3N3H6 borazine borazine  
483 C6H6 Fulvene fulvene  
484 C4H6N2 1H-Imidazole, 2-methyl- c693981  
485 C5H7N (E)-2-Pentenenitrile c26294984  
486 C5H7N (E)-3-Pentenenitrile c16529661  
487 C5H7N (Z)-2-Pentenenitrile c25899507  
488 C5H7N 1H-Pyrrole, 1-methyl- c96548  
489 C5H7N Cyclobutanecarbonitrile c4426113  
490 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
491 C5H9N Butanenitrile, 2-methyl- c18936179  
492 C5H9N Pentanenitrile c110598  
493 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
494 C5H11N Cyclopentanamine cypentam  
495 C5H11N Piperidine piper  
496 C4H12N2 1,2-Butanediamine c4426486  
497 C4H12N2 2-Methyl-1,2-propanediamine c811938  
498 Li2CO3 Lithium Carbonate li2co3  
499 C2H3NO3 Oxamic acid oxamic  
500 C4H4O2 2(5H)-Furanone furanone  
501 C4H4O2 2-Oxetanone, 4-methylene- c674828  
502 C2H4N2O2 Oxalamide oxalamide  
503 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
504 C3H4S3 1,3-Dithiolane-2-thione c822388  
505 C2H4O4 Formic acid dimer fadimer  
506 C4H5NO 3-Methylisoxazole isox3m  
507 C4H5NO Isoxazole, 5-methyl- c5765446  
508 C4H5NS 4-Methylthiazole c693958  
509 C5H6S Thiophene, 2-methyl- c554143  
510 C5H6S Thiophene, 3-methyl- c616444  
511 C4H6O2 2,3-Butanedione c431038  
512 C4H6O2 2-Propenoic acid, methyl ester c96333  
513 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
514 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
515 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
516 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
517 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
518 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
519 CH6N4S Carbonothioic dihydrazide thiacarb  
520 C2H6N2O2 (E)-Azodioxymethane c37765154  
521 C2H6N2O2 Dimethylnitroamine c4164287  
522 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
523 C2H6O3S Sulfurous acid, dimethyl ester c616422  
524 C4H7NO 2-Pyrrolidinone c616455  
525 C4H7NO Methacrylamide c79390  
526 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
527 HCONH2CN2H4 formamide aminomethanimine dimer d13  
528 CH3CH(CH3)ONO Isopropyl nitrite c541424  
529 CH3CH(NH2)COOH Alanine alanine  
530 CH3NHCH2COOH Sarcosine sarcosine  
531 NH2CH2CH2COOH β–alanine betaalanine  
532 NH2COOC2H5 Urethane urethane  
533 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
534 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
535 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
536 NH2CONHC2H5 Urea, ethyl- c625525  
537 C4H8O2 1,3-Dioxane dioxan13  
538 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
539 C4H8O2 1,4-Dioxane dioxan14  
540 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
541 C4H8OS s-Ethyl thioacetate c625605  
542 C3H8O3 1,2,3-Propanetriol glycerin  
543 C3H8O2S (Methylsulfonyl)ethane c594434  
544 C4H9NO Butanamide c541355  
545 C4H9NO Propanamide, 2-methyl- c563837  
546 C5H10O 2-Butanone, 3-methyl- c563804  
547 C5H10O 2H-Pyran, tetrahydro- c142687  
548 C5H10O 2-Pentanone mpk  
549 C5H10O Cyclopentanol c96413  
550 C5H10O Oxetane, 3,3-dimethyl- c6921353  
551 C5H10O Pentanal pal  
552 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
553 C5H10S 3-Ethylthio-1-propene c5296628  
554 C5H10S Cyclopentanethiol c1679078  
555 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
556 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
557 C4H10O2 1,1-Dimethoxyethane c534156  
558 C4H10O2 1,3-Butanediol budiol13  
559 C4H10O2 1,4-Butanediol budiol14  
560 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
561 C4H10OS Diethyl sulfoxide c70291  
562 C4H10S2 1,4-Butanedithiol budisl14  
563 C4H11NO Diethylhydroxylamine c3710847  
564 C5H12O 1-Butanol, 2-methyl- c137326  
565 C5H12O 1-Butanol, 3-methyl- c123513  
566 C5H12O 1-Pentanol pentanol1  
567 C5H12O 2-Butanol, 3-methyl- c598754  
568 C5H12O 2-Pentanol peol2  
569 C5H12O 3-Pentanol pentan3ol  
570 C5H12O Butane, 1-methoxy- meobu  
571 C5H12O Propane, 1-ethoxy- proet  
572 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
573 C5H12S 1-Butanethiol, 2-methyl- c1878188  
574 C5H12S 1-Butanethiol, 3-methyl- c541311  
575 C5H12S 1-Pentanethiol c110667  
576 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
577 C5H12S 2-Butanethiol, 2-methyl- c1679090  
578 C5H12S 2-Butanethiol, 3-methyl- c2084186  
579 C5H12S Butane, 1-(methylthio)- c628295  
580 C5H12S Ethyl propyl sulfide c4110503  
581 C5H12S Propane, 2-(ethylthio)- c5145993  
582 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
583 CF3CN Acetonitrile, trifluoro- cf3cn  
584 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
585 B2F4 Diboron tetrafluoride b2f4  
586 C2F4 Tetrafluoroethylene c2f4  
587 C2F4+ Tetrafluoroethylene cation c2f4+  
588 C2FCl3 fluorotrichloroethene c2fcl3  
589 C2Cl4 Tetrachloroethylene c2cl4  
590 PF5 Phosphorus pentafluoride pf5  
591 PCl5 Phosphorus pentachloride pcl5  
592 SbCl5 Antimony pentachloride sbcl5  
593 BrF5 bromine pentafluoride brf5  
594 ClF5 chlorinepentafluoride clf5  
595 IF5 pentafluoroiodine if5  
596 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
597 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
598 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
599 C4H8Cl2 1,4-Dichlorobutane c110565  
600 C4H8Cl2 Butane, 1,2-dichloro- c616217  
601 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
602 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
603 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
604 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
605 C5H11Cl Pentane, 1-chloro- pencl1  
606 C6H5CH2 benzyl radical benzyl  
607 C6H5CH3 toluene toluene  
608 C7H8 cycloheptatriene cht  
609 C7H8 Norbornadiene norbor  
610 C7H8 Quadricyclane qucy  
611 C7H12 Norbornane nor  
612 C7H16 2-methylhexane 2mhex  
613 C7H16 3-methylhexane hex3m  
614 C7H16 heptane heptane  
615 C6H7N 2-Methylpyridine mp  
616 C6H5NH2 aniline aniline  
617 C6H13N 2-Methylpiperidine pip2m  
618 C6H13N cyclohexanamine cham  
619 N2O5 Dinitrogen pentoxide n2o5  
620 C4H2O3 Maleic Anhydride malan  
621 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
622 C5H4O2 furfural furfural  
623 C6H5O phenoxy radical phenoxy  
624 C5H5NO 2(1H)-Pyridinone c72762006  
625 C5H5NO 2(3H)-Pyridinone c9000048  
626 C5H5NO 2(5H)-Pyridinone c9000037  
627 C5H5NO 2-Pyridinol c109104  
628 C5H5NO 3(2H)-Pyridinone c9000004  
629 C5H5NO 3(4H)-Pyridinone c9000026  
630 C5H5NO 3(6H)-Pyridinone c9000015  
631 C5H5NO 3-Pyridinol c109002  
632 C5H5NO 4(1H)-Pryidinone c9000060  
633 C5H5NO 4(3H)-Pryidinone c9000059  
634 C5H5NO 4-Pyridinol c626642  
635 C6H5OH phenol phenol  
636 C6H6O 2,4-Cyclohexadienone c24599573  
637 C6H5SH Benzenethiol phsh  
638 C4H8O2S Sulfolane sulfolane  
639 CH(C2H3)3 trivinyl methane tvm  
640 C6H10O cyclohexanone chexo  
641 C6H12O hexanal c6h12o  
642 F2CCCF2 tetrafluoroallene pfa  
643 CF3COCl trifluoroacetyl chloride cf3cocl  
644 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
645 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
646 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
647 CCl3CHCl2 pentachloroethane ccl3chcl2  
648 C6H5F Fluorobenzene bzf  
649 C6H5Cl chlorobenzene bzcl  
650 C6H5Br bromobenzene bzbr  
651 C6H5CCH phenylacetylene phac  
652 C6H5CHCH2 Styrene styrene  
653 C8H8 cubane cubane  
654 C8H8 cyclooctatetraene cot  
655 C6H5CH2CH3 Ethylbenzene etbz  
656 CH3C6H4CH3 meta-xylene mxylene  
657 CH3C6H4CH3 paraxylene pxylene  
658 C8H16 cyclooctane cyclooct  
659 C8H18 Octane c8h18  
660 C6H5CN phenyl cyanide phcn  
661 C4O4-- squarate dianion c4o4--  
662 S8 Octasulfur s8  
663 C6H4O2 parabenzoquinone pbq  
664 C4H4N2O2 Uracil uracil  
665 C6H5OCH3 Anisole anisole  
666 C6H12O2 Methyl pivalate c598981  
667 C6H12O2 Hexanoic acid hexa  
668 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
669 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
670 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
671 C2F6 hexafluoroethane c2f6  
672 IF7 Iodine heptafluoride if7  
673 C6H4F2 metadifluorobenzene mdfb  
674 C6H4F2 orthodifluorobenzene odfb  
675 C6H4F2 1,4-difluorobenzene pdfb  
676 C9H12 n-propyl benzene prbz  
677 C(CN)4 tetracyanomethane c5n4  
678 C8H7N Indole indole  
679 C6H5NO2 Nitrobenzene c6h5no2  
680 C10H16 adamantane adamantane  
681 C3F8 perfluoropropane c3f8  
682 Fe(CO)5 Iron pentacarbonyl ipc  
683 Fe(C5H5)2 ferrocene fecp2  
684 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
685 C12H8 Acenaphthylene acenaph  
686 C12H10 biphenyl biphenyl  
687 C6F6 hexafluorobenzene c6f6  
688 C13H10 Fluorene fluorene  
689 C14H10 Anthracene anth  
690 C14H10 Phenanthrene phenanthrene  
691 C14H14 Bibenzyl bibenzyl  
692 C18H12 Tetracene tetracene