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List of which calculations are completed at CCD /6-311G**

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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 HI Hydrogen iodide 1ΣC∞v
260 H2F+ dihydrogen fluoride cation 1A1C2v
261 H2Cl+ dihydrogen monochloride cation 1A1C2v
262 H2Br+ protonated hydrogen bromide 2A1C2v
263 Ne Neon atom 1SKh
264 Ne Neon atom   
265 Ne- Neon atom anion 2SKh
266 Ne+ Neon atom cation 2PKh
267 Ar Argon atom 1SKh
268 Ar- Argon atom anion 2SKh
269 Ar+ Argon atom cation 2PKh
270 Kr Krypton atom 1SKh
271 Kr+ Krypton cation 2PKh
272 HeLi+ Helium Lithium cation   
273 NeH neon hydrogen 2ΣC∞v
274 NeH+ neon hydrogen cation 1ΣC∞v
275 ArH+ Argon hydride cation 1ΣC∞v
276 KrH+ Protonated Krypton 1ΣC∞v
277 H2Ar H2 Ar dimer 1ΣC∞v
278 Li2 Lithium diatomic 1ΣgD∞v
279 Li2- lithium diatomic anion 2ΣuD∞h
280 Li2+ lithium diatomic cation 2ΣgD∞h
281 NaLi lithium sodium 1ΣC∞v
282 NaLi- lithium sodium anion 2ΣC∞v
283 NaLi+ lithium sodium cation 2ΣC∞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 3ΣC∞v
338 BC+ boron monocarbide cation 1ΣC∞v
339 AlC Aluminum carbide 4ΣC∞v
340 BSi Boron silicide 4ΣC∞v
341 BSi Boron silicide 2ΣC∞v
342 C2 Carbon diatomic 1Σg+D∞h
343 C2 Carbon diatomic 3ΠuD∞h
344 C2- carbon diatomic anion 2ΣgD∞h
345 C2+ carbon diatomic cation 4ΣgD∞h
346 C2+ carbon diatomic cation 2ΠD∞h
347 SiC silicon monocarbide 3ΣC∞v
348 SiC silicon monocarbide 1ΣC∞v
349 SiC- silicon monocarbide anion 2ΣgC∞v
350 SiC+ silicon monocarbide cation 2ΠC∞v
351 Si2 Silicon diatomic 1ΣgD∞h
352 Si2- silcon diatomic anion 2ΣgD∞h
353 Si2+ silcon diatomic cation 2ΠD∞h
354 GeC Germanium monocarbide 1ΣC∞v
355 GeC Germanium monocarbide   
356 SiGe Silicon Germanium   
357 Ge2 Germanium diatomic 3ΣgD∞h
358 Ge2 Germanium diatomic 1ΣGD∞h
359 C2H Ethynyl radical 2ΣC∞v
360 C2H- Ethynyl anion 1ΣC∞v
361 C2H+ Ethynyl cation 3ΠC∞v
362 C2H+ Ethynyl cation 1ΣC∞v
363 ZnCH2 Zinc methylene 3B1C2v
364 ZnCH2 Zinc methylene 1A1C2v
365 ZnCH2 Zinc methylene 1A'Cs
366 C2H2 Acetylene 1ΣgD∞h
367 C2H2+ acetylene cation 2ΠuD∞h
368 C2H2+ acetylene cation   
369 CCH2 vinylidene 1A1C2v
370 CCH2 vinylidene 3B2C2v
371 H2CC- vinylidene anion   
372 HCCH- acetylene anion   
373 HCCH- acetylene anion   
374 Si2H2 disilyne   
375 Si2H2 disilyne   
376 Si2H2 disilyne   
377 Si2H2 disilyne   
378 CH3Li methyl lithium 1A1C3v
379 CuCH3 monomethyl copper 1A1C3v
380 ZnCH3 Zinc monomethyl 2A1C3v
381 CH2BH methyleneborane 1A1C2v
382 C2H3 vinyl 2A'Cs
383 C2H3- vinyl anion 1A'Cs
384 C2H3+ vinyl cation 1A1C2V bridging H
385 C2H3+ vinyl cation 1A1C2V HCCH2
386 C2H4 Ethylene 1AgD2h
387 C2H4- Ethylene anion 2B2gD2h
388 C2H4- Ethylene anion 2AgC2h
389 C2H4+ Ethylene cation 2B3uD2h
390 C2H4+ Ethylene cation 2B3D2
391 CH3CH methylmethylene 3A"Cs
392 Si2H4 Disilene   
393 Si2H4 Disilene   
394 Si2H4 Disilene   
395 CH3BH2 methylborane 1A'Cs
396 C2H5 Ethyl radical 2A'Cs
397 C2H5- Ethyl anion 1A'Cs
398 C2H6 Ethane 1A1gD3d
399 C2H6 Ethane 1A1'D3h
400 C2H6+ ethane cation 2BgC2h
401 C2H6+ ethane cation 2AgCi
402 Si2H6 disilane 1EuD3d
403 GeH3CH3 methyl germane 1A1C3v
404 C2H7+ Ethane, protonated 1AC2
405 LiN Lithium Nitride 3ΣC∞v
406 LiN Lithium Nitride 1ΣC∞v
407 LiN+ Lithium Nitride cation 4ΣC∞v
408 LiP Lithium monophosphide   
409 LiP Lithium monophosphide   
410 BeN Beryllium mononitride 4ΣC∞v
411 BeN Beryllium mononitride 2ΠC∞v
412 BeN- Beryllium mononitride anion 1ΣC∞v
413 BeN+ Beryllium mononitride cation 3ΣC∞v
414 BeN+ Beryllium mononitride cation 1ΣC∞v
415 MgN Magnesium Nitride   
416 MgN Magnesium Nitride   
417 BN- boron nitride anion 2ΣC∞v
418 AlN- aluminum mononitride anion 2ΣC∞v
419 AlN+ aluminum mononitride cation 2ΠC∞v
420 BP Boron monophosphide 3ΠC∞v
421 BP Boron monophosphide 1ΣC∞v
422 AlP Aluminum monophosphide 3ΣC∞v
423 AlP Aluminum monophosphide 3ΠC∞v
424 AlP Aluminum monophosphide 1ΣC∞v
425 GaN Gallium mononitride 3ΠC∞v
426 GaN Gallium mononitride 1ΣC∞v
427 GaP Gallium monophosphide 3ΣC∞v
428 GaP Gallium monophosphide 1ΣC∞v
429 GaAs Gallium arsenide 3Π 
430 GaAs Gallium arsenide 1Σ 
431 BN boron nitride 3ΠC∞v
432 BN boron nitride 1ΣC∞v
433 BN+ boron nitride cation 2ΠC∞v
434 AlN Aluminum nitride 3ΠiC∞v
435 AlN Aluminum nitride 1ΣC∞v
436 CN Cyano radical 2ΣC∞v
437 CN- cyanide anion 1ΣC∞v
438 CN+ Cyano cation 1ΣC∞v
439 CP- carbon monophosphide anion 1ΣC∞v
440 CP+ carbon monophosphide cation 3ΣC∞v
441 CP+ carbon monophosphide cation 1ΣC∞v
442 SiN- silicon mononitride anion 1ΣC∞v
443 SiN+ silicon mononitride cation 3ΠC∞v
444 SiP Silicon monophosphide 2ΠC∞v
445 SiP- Silicon monophosphide anion 1ΣC∞v
446 SiP+ Silicon monophosphide cation 3ΣC∞v
447 SiP+ Silicon monophosphide cation 1ΣC∞v
448 N2 Nitrogen diatomic 1ΣgD∞h
449 N2 Nitrogen diatomic   
450 N2- nitrogen diatomic anion 2ΠgD∞h
451 N2+ diatomic nitrogen cation 2ΣgD∞h
452 PN Phosphorus mononitride 1ΣC∞v
453 PN- phosphorus nitride anion 2ΠC∞v
454 PN+ phosphorus nitride cation 2ΠC∞v
455 P2 Phosphorus diatomic 1ΣgD∞h
456 P2- phosphorus diatomic anion 2ΠgD∞h
457 P2+ phosphorus diatomic cation 2ΠUD∞h
458 AsN Arsenic mononitride 1ΣC∞v
459 AsP Arsenic monophosphide 1ΣC∞v
460 As2 Arsenic diatomic 1ΣgD∞h
461 HCN Hydrogen cyanide 1ΣC∞v
462 HCN- Hydrogen cyanide anion 2A'Cs
463 HCN+ hydrogen cyanide cation 2ΠC∞v
464 HNC+ hydrogen isocyanide cation   
465 HCP+ Phosphaethyne cation   
466 NNH Dinitrogen monohydride 2A'Cs
467 NNH+ Dinitrogen monohydride cation 1ΣC∞v
468 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
469 LiNH2 lithium amide   
470 HBNH Boranimine 1ΣC∞v
471 CNH2 Aminomethylidyne radical 2B2C2v
472 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
473 H2CN Dihydrogen cyanide radical 2B2C2v
474 H2CN+ hydrocyanonium cation 1A1C2v
475 HCNH methyleneazane 2A'CS cis
476 HCNH methyleneazane 2A'CS trans
477 HCNH+ N-protonated HCN 1ΣC∞v
478 H2NN Isodiazene   
479 N2H2 (E)-diazene 1AgC2h
480 N2H2 (Z)-Diazene 1A1C2v
481 N2H2+ trans-diazene cation 2AGC2h
482 CH2NH Methanimine 1A'Cs
483 CH2NH+ Methanimine cation   
484 CHNH2 aminomethylene   
485 CHNH2+ Aminocarbene cation   
486 CH2PH Phosphaethene 1A'Cs
487 BH2NH2 Boranamine   
488 CH2NH2+ methyleneamine cation 1A1C2v
489 N2H4 Hydrazine 1AC2
490 N2H4+ hydrazine cation 2AGC2h
491 CH3NH2 methyl amine 1A'Cs
492 CH3NH2+ methyl amine cation 2A'Cs
493 SiH3NH2 Silane, amino   
494 N2H5+ protonated hydrazine 1A'Cs
495 BH3PH3 borane phosphine   
496 BH3NH3 borane ammonia 1A1C3v
497 CH3NH3 methyl ammonium radical 2A1C3v
498 CH3NH3+ protonated methylamine 1A1C3v
499 CH3PH3+ methyl phosphine, protonated 1A1C3v
500 NH3NH3 Ammonia Dimer 1AgC2h
501 NH3NH3 Ammonia Dimer 1A'Cs
502 N2H7+ ammonia ammonium dimer   
503 LiO lithium oxide 2ΣC∞v
504 LiO- lithium oxide anion 1ΣC∞v
505 LiO- lithium oxide anion 3ΣC∞v
506 LiO+ lithium oxide cation 3ΣC∞v
507 LiO+ lithium oxide cation 1ΣC∞v
508 LiS Lithium monosulfide 2ΠC∞v
509 LiS+ Lithium sulfide cation 3ΣC∞v
510 NaO sodium monoxide 2ΣC∞v
511 NaO- sodium oxide anion 1ΣC∞v
512 NaO+ sodium oxide cation 3ΣC∞v
513 KO Potassium monoxide 2ΣC∞v
514 KO+ Potassium monoxide cation 3ΣC∞v
515 NaS Sodium sulfide 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 CH3I methyl iodide 1A1C3v
861 NH3Cl+ protonated monochloroammonia   
862 CH3ClH+ methyl chloride, protonated   
863 NH4Cl Ammonium chloride   
864 LiNe+ Lithium Neon cation   
865 Ne2 Neon diatomic 1ΣgD∞h
866 Ne2+ Neon diatomic cation 2ΣuD∞h
867 Ar2 Argon diatomic 1SgD∞h
868 Ar2+ Argon diatomic cation 2ΣuD∞h
869 Li3 Lithium trimer 2B2C2v
870 Li3+ Lithium trimer cation 1A1'D3h
871 C3 carbon trimer 1ΣgD∞h
872 C3 carbon trimer 1A1C2v
873 C3+ carbon trimer cation 2ΣuD∞h
874 SiC2 Silicon dicarbide   
875 C3H3 cyclopropenyl radical 2A'Cs
876 C3H3- Propargyl anion 1A'Cs
877 C3H3+ cyclopropenyl cation 1A1D3h
878 C3H3+ Propargyl cation 1A1C2v
879 C3H4 cyclopropene 1A1C2v
880 CH2CCH2 allene 1A1D2d
881 CH3CCH propyne 1A'C3v
882 C3H5 Allyl radical 2A2C2v
883 C3H5 Allyl radical 2A"Cs
884 C3H5+ Allyl cation 1A1C2v
885 CH3CHCH 1-propenyl radical 2A'Cs
886 Zn(CH3)2 dimethyl zinc 1A1C2v
887 C3H6 Cyclopropane 1A1'D3h
888 CH2CHCH3 Propene 1A'Cs
889 C3H7 n-Propyl radical 2A"C1
890 C3H7+ cyclopropane, protonated   
891 CH3CHCH3 Isopropyl radical 2AC2
892 CH3CHCH3+ Isopropyl cation 1AC2
893 C3H8 Propane 1A1C2v
894 SiH2(CH3)2 dimethylsilane 1A1C2v
895 Si3H8 trisilane   
896 LiCN lithium cyanide 1ΣC*V LiCN
897 LiCN lithium cyanide 1A'Cs
898 LiCN lithium cyanide 1ΣC*V LiNC
899 NaCN Sodium Cyanide 1ΣC∞v
900 NaCN Sodium Cyanide 1ACs
901 NaCN Sodium Cyanide 1ΣC∞v
902 KCN Potassium cyanide 1ΣC∞v
903 KCN Potassium cyanide 1ΣC∞v
904 KCN Potassium cyanide 1A'Cs
905 ZnCN Zinc monocyanide 2ΣC∞v
906 ZnNC Zinc isocyanide 2ΣC∞v
907 AlCN Aluminum monocyanide   
908 AlNC Aluminum isocyanide   
909 CN2 3H-Diazirin-3-ylidene 1A1C2v
910 CNN Diazocarbene   
911 NCN Cyanoimidogen 3ΣgD∞h
912 NCN Cyanoimidogen 1ΣgD∞h
913 N3 azide radical 2ΠgD∞h
914 N3- azide anion 1ΣGD∞h
915 N3+ azide cation 3ΣgD∞h
916 N3+ azide cation 3ΣC∞v
917 HCCN cyanomethylene 3A"Cs
918 HCCN cyanomethylene 3ΣC∞v
919 HCCN cyanomethylene   
920 HN3 hydrogen azide 1A'Cs
921 HN3+ Hydrazoic acid cation   
922 HNCNH diiminomethane 1AC2
923 CH2NN diazomethane 1A1C2v
924 NH2CN cyanamide 1A'Cs
925 NH2CN cyanamide 1A1C2v
926 HNNNH+ 1,2-Triazadienium   
927 NH2NN+ hydrazoic acid, protonated   
928 CH3CN Acetonitrile 1A1C3v
929 CH3CN- acetonitrile anion 2EC3v
930 CH3CN- acetonitrile anion 2A'Cs
931 CH3CN+ Acetonitrile cation 2A"Cs
932 CH3NC methyl isocyanide 1A1C3v
933 CHNCH2 2H-Azirine   
934 CHNHCH 1H-Azirine   
935 H2CCNH Ethenimine   
936 H2CNCH methyleneaminomethylene   
937 HCCNH2 Ethynamine   
938 HCNCH2+ 2H-Azirine cation   
939 HNCNH2+ diiminomethane, protonated 1A'Cs
940 NCNH3+ Cyanamide, protonated 1A1C3v
941 NH2CNH+ cyanamide, cn protonated   
942 NH3CN+ cyanamide, amine protonated   
943 CH2CHNH vinylazine 2A"CS cis
944 CH2CHNH vinylazine 2A"CS trans
945 CH3CHN methylmethaniminyl radical 2A'Cs
946 NHCHNH2 aminomethanimine 1AC1
947 CH3CHNH ethanimine 1A'CS NH down
948 C2H5NH+ Protonated Aziridine 1A1C2v
949 C2H6N+ aziridine, protonated 1A1C2v
950 NH2CH2NH2 diaminomethane 1A1C2v
951 CH3CH2NH2 Ethylamine   
952 CH3PHCH3 dimethylphosphine 1A'Cs
953 (CH3)2NH2+ dimethylammonium cation 1A1C2v
954 CH3CH2NH3+ ethylamine, protonated 1A'Cs
955 Li2O dilithium oxide 1ΣgD∞h
956 Li2O+ dilithium oxide cation 2ΠD∞h
957 Li2S dilithium sulfide 1ΣGD∞h
958 Li2S dilithium sulfide 1A1C2v
959 Na2O disodium monoxide 1ΣgLinear
960 Na2O disodium monoxide 1A1C2v
961 Na2S Sodium sulfide   
962 Na2S Sodium sulfide   
963 LiO2 Lithium dioxide   
964 NaO2 Sodium superoxide   
965 CCO Dicarbon monoxide 3ΣC∞v
966 CCO Dicarbon monoxide 1ΠC∞v
967 NCO isocyanato radical 2ΠC∞v
968 SCN- thiocyanide anion 1ΣC∞v
969 BO2- Boron dioxide anion 1ΣgD∞h
970 BO2+ Boron dioxide cation 3ΣgD∞h
971 N2O Nitrous oxide 1ΣC∞v
972 N2O- Nitrous oxide anion 2A'Cs
973 N2O+ Nitrous oxide cation 2ΠC∞v
974 NNS Nitrogen sulfide 1ΣC∞v
975 PPO Phosphorus oxide phosphide 1ΣC∞v
976 CO2 Carbon dioxide 1ΣgD∞h
977 CO2- Carbon dioxide anion 2A1C2v
978 CO2+ Carbon dioxide cation 2ΠgD∞h
979 CO2+ Carbon dioxide cation 2ΠC∞v
980 OCS Carbonyl sulfide 1ΣC∞v
981 OCS+ Carbonyl sulfide cation 2ΠC∞v
982 CS2 Carbon disulfide 1ΣgD∞h
983 CS2- Carbon disulfide anion 2A1C2v
984 CS2+ Carbon disulfide cation 2ΠD∞h
985 TiO2 Titanium dioxide 1A1C2v
986 SiS2 Silicon disulfide 1ΣGD∞h
987 GeO2 Germanium dioxide 1ΣgD∞h
988 OCSe Carbonyl selenide 1ΣC∞v
989 SCSe Carbon sulfide selenide   
990 GeS2 Germanium disulfide 1ΣGD∞h
991 CSe2 Carbon diselenide 1A1D∞h
992 NO2 Nitrogen dioxide 2A1C2v
993 NO2- Nitrogen dioxide anion 1A1C2v
994 NO2+ Nitrogen dioxide cation 1ΣGD∞h
995 NSO sulfinyl amidogen   
996 PO2+ Phosphorus dioxide cation 1ΣGD∞h
997 SNO Nitrogen oxide sulfide   
998 AsO2 Aresenic dioxide 2A1C2v
999 O3 Ozone 1A1Cs
1000 O3- Ozone anion 2B1C2v
1001 O3+ Ozone cation 2A1C2v
1002 SO2 Sulfur dioxide 1A1C2v
1003 SO2- Sulfur dioxide anion 2B1C2v
1004 SO2+ Sulfur dioxide cation 2A1C2v
1005 SSO Disulfur monoxide 1A'Cs
1006 S3 Sulfur trimer 1A1C2v
1007 S3 Sulfur trimer   
1008 S3- Sulfur trimer anion 2B1C2v
1009 S3+ Sulfur trimer cation 2B2C2v
1010 SeO2 Selenium dioxide 1A1C2v
1011 SeO2+ Selenium dioxide cation 2A1C2v
1012 HCCO ketenyl radical 2ΠC∞v
1013 HCCO ketenyl radical 2A"Cs
1014 HCNO fulminic acid 1ΣC∞v
1015 HCNO fulminic acid 1A'Cs
1016 HOCN cyanic acid 1A'Cs
1017 HNCS Isothiocyanic acid   
1018 HSCN thiocyanic acid 1A'Cs
1019 HCO2- formate anion 1A1C2v
1020 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1021 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1022 HCOO formate neutral radical 2A'Cs
1023 HOCO Hydrocarboxyl radical 1A'cis
1024 HOCO Hydrocarboxyl radical 1A'trans
1025 HOCO+ Hydrocarboxyl cation 1A'Cs
1026 HNO2+ nitrous acid cation 2A'Cs
1027 O3H+ protonated ozone 1A'Cs
1028 O3H+ protonated ozone   
1029 SO2H+ protonated sulfur dioxide 1A'Cs
1030 C2H2O Oxirene 1A1C2v
1031 CH2CO Ketene 1A1C2v
1032 CH2CO+ Ketene cation 2B1C2v
1033 HCCOH ethynol 1A'Cs
1034 CH2CS Thioketene   
1035 Be(OH)2 Beryllium hydroxide   
1036 Be(OH)2 Beryllium hydroxide   
1037 Mg(OH)2 Magnesium dihydroxide 1AC2
1038 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1039 NH2NO Nitrosamide 1AC1
1040 CH2O2 Dioxirane 1A1C2v
1041 H2COO Dioxymethyl radical 2A'Cs
1042 H2COO+ dioxymethyl cation 2A'Cs
1043 HCOOH Formic acid 1A'Cs
1044 HCOOH Formic acid   
1045 H2O3 Hydrogen trioxide 1AC2
1046 HSSSH trisulfane 1AC2
1047 HSSSH trisulfane 1A'Cs
1048 NaOCH3 Sodium methoxide 1A1C3v
1049 CH2BOH hydroxy(methylene)borane 1A'Cs
1050 BH3CO Borane carbonyl 1A1C3v
1051 CH3BO Borane, methyloxo- 1A1C3v
1052 CH2CHO Vinyloxy radical 2A"Cs
1053 CH2COH+ ketene, protonated   
1054 CH3CO+ acetyl cation 1A1C3v
1055 CH2NOH formaldoxime 1A'Cs
1056 CH3NO nitrosomethane 1A'Cs
1057 CHONH2 formamide 1A'Planar
1058 CHONH2 formamide 1ANon-Planar
1059 CNOH3 1,2-oxaziridine 1AC1
1060 HOCHNH hydroxymethylimine 1A'CS H all up
1061 HOCHNH hydroxymethylimine 1A'CS OH down
1062 HOCHNH hydroxymethylimine 1A'CS CH up
1063 CHSNH2 thioformamide   
1064 NHCHSH Methanimidothioic acid   
1065 CH2OOH CH2OOH radical 2AC1
1066 CH3OO methylperoxy radical 2A"Cs
1067 CH3OO- methylperoxy anion 1A'Cs
1068 CH3OO+ methylperoxy cation 1A'Cs
1069 C2H4O Ethylene oxide 1A1C2v
1070 C2H4O+ ethylene oxide cation   
1071 CH2CHOH ethenol 1A'Cs
1072 CH3CHO Acetaldehyde 1A'Cs
1073 CH3CHO+ acetaldehyde cation   
1074 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1075 C2H4S Thiirane 1A1C2v
1076 CH2CHSH Ethenethiol   
1077 CH3CHS Thioacetaldehyde 1A'C1
1078 H2CONH2+ protonated formamide 1A'Cs
1079 NH2CHOH+ Formamide, O-protonated   
1080 CH2(OH)2 methanediol 1AC2
1081 CH3SSH Hydrogen methyl disulfide   
1082 HSCH2SH Methanedithiol   
1083 C2H4OH+ ethylene oxide, protonated 1A'Cs
1084 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1085 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1086 CH3CH2O Ethoxy radical 2A'Cs
1087 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1088 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1089 CH3OCH2 methoxymethyl radical 2AC1
1090 NH2CH2OH aminomethanol   
1091 CH3CH2SH ethanethiol 1A'Cs
1092 CH3CH2SH ethanethiol 1AC1
1093 CH3SCH3 Dimethyl sulfide 1A1C2v
1094 CH3SCH3+ dimethyl sulfide cation   
1095 CH3SeCH3 dimethylselenide 1A1C2v
1096 CuF2 Copper difluoride 2ΠgD∞h
1097 ZnF2 Zinc difluoride 1ΣGD∞h
1098 CNF iso cyanogen fluoride 1ΣC∞v
1099 BrCN Cyanogen bromide 1ΣC∞v
1100 FBO Boron monofluoride monoxide   
1101 BeF2 Beryllium fluoride 1ΣgD∞h
1102 MgF2 Magnesium fluoride 1ΣgD∞h
1103 BeCl2 Beryllium chloride 1ΣgD∞h
1104 CaCl2 Calcium Chloride 1ΣgD∞h
1105 ZnCl2 Zinc dichloride 1ΣGD∞h
1106 BeBr2 Beryllium bromide   
1107 CaBr2 Calcium dibromide   
1108 CaF2 Calcium difluoride 1ΣgC2v
1109 FCO Carbonyl fluoride 2A'Cs
1110 FCO+ Carbonyl fluoride cation 1ΣC∞v
1111 ClCO carbonyl monochloride 2A'Cs
1112 BF2 Boron difluoride radical 2A1C2v
1113 FNO Nitrosyl fluoride 1A'Cs
1114 ClNO Nitrosyl chloride 1A'Cs
1115 FNS Thionitrosyl fluoride 1A'Cs
1116 FSN Thiazyl fluoride 1A'Cs
1117 OPCl Phosphorus oxychloride   
1118 BrNO Nitrosyl bromide 1A'Cs
1119 CF2 Difluoromethylene 1A1D∞h
1120 CF2 Difluoromethylene 3B1C2v
1121 CF2- Difluoromethylene anion 2B1C2v
1122 CF2+ Difluoromethylene cation 2A1C2v
1123 CFCl chlorofluoromethylene 1A'Cs
1124 SiF2 Silicon difluoride 1A1C2v
1125 SiF2 Silicon difluoride 3B1C2v
1126 SiF2+ Silicon difluoride cation 2A1C2v
1127 CCl2- dichloromethylene anion 2B1C2v
1128 CCl2+ dichloromethylene cation 2A1C2v
1129 GeF2 Germanium difluoride 1A1C2v
1130 GeCl2 Germanium dichloride 1A1C2v
1131 CBr2 dibromomethylene 1A1C2v
1132 CBr2 dibromomethylene 3B1C2v
1133 FOO+ Fluorine dioxide cation   
1134 ClOO+ chloroperoxy cation 1A'Cs
1135 OClO Chlorine dioxide 2B1D∞h
1136 OClO- Chlorine dioxide anion 1A'Cs
1137 OClO+ Chlorine dioxide cation 1A1C2v
1138 ClSO Sulfur chloride oxide 2A"Cs
1139 BrOO Bromine dioxide   
1140 OBrO Bromine dioxide radical 2B1C2v
1141 NF2+ Difluoroamino cation 1A1C2v
1142 PF2 Phosphorus difluoride   
1143 PF2+ Phosphorus difluoride cation   
1144 FClO chlorosyl fluoride 1A'Cs
1145 ClOF Chlorine hypofluorite 1A'Cs
1146 SF2 sulfur difluoride 1A1C2v
1147 SF2- sulfur difluoride anion 2A'Cs
1148 SF2- sulfur difluoride anion 2ΠD∞h
1149 SF2+ sulfur difluoride cation 2B1C2v
1150 SCl2 Sulfur dichloride 1A1C2v
1151 SeF2 Selenium difluoride   
1152 BrOCl Bromine hypochlorite 1A'Cs
1153 SeCl2 Selenium Dichloride   
1154 SBr2 Sulfur dibromide   
1155 SeBr2 Selenium dibromide   
1156 BrOBr Bromine oxide 1A1C2v
1157 F3- trifluoride anion 1ΣgD∞h
1158 Cl3- trichloride anion 1ΣgD∞h
1159 Br3- tribromide anion   
1160 SFCl Sulfur chloride fluoride   
1161 HCCF Fluoroacetylene 1ΣC∞v
1162 HCCF+ fluoroacetylene cation 2ΠC∞v
1163 HCCCl Chloroacetylene 1ΣC∞v
1164 HCCBr bromoacetylene 1ΣC∞v
1165 HFCO formyl fluoride 1A'Cs
1166 HFCO+ formyl fluoride cation 2A'Cs
1167 COHCl Formyl chloride 1A'Cs
1168 COHBr Formyl bromide 1A'Cs
1169 CHCl2 dichloromethyl radical 2B1C2v
1170 CHCl2 dichloromethyl radical 2A'Cs
1171 CHF2 difluoromethyl radical 2ACs
1172 CHF2+ difluoromethyl cation   
1173 CHFCl Chlorofluoromethyl radical   
1174 CHFCl+ Chlorofluoromethyl cation   
1175 CHCl2+ dichloromethyl cation   
1176 CHBr2 dibromomethyl radical   
1177 HOClO Chlorous acid 1AC1
1178 NHF2 difluoramine   
1179 NHCl2 dichloroamine   
1180 CH2F2 Methane, difluoro- 1A1C2v
1181 CH2FCl fluorochloromethane 1A'Cs
1182 SiH2F2 difluorosilane   
1183 CH2Cl2 Methylene chloride 1A1C2v
1184 CH2BrF Methane, bromofluoro- 1A'Cs
1185 CH2BrCl Methane, bromochloro- 1A'Cs
1186 CH2FI fluoroiodomethane   
1187 CH2Br2 dibromomethane 1A1C2v
1188 CH2I2 Diiodomethane   
1189 SiH2Cl2 dichlorosilane 1A1C2v
1190 CH3MgBr Methyl Magnesium Bromide   
1191 CH2CHF Ethene, fluoro- 1A'Cs
1192 C2H3Br vinyl bromide 1A'Cs
1193 CH2FOH fluoromethanol   
1194 CH3OCl methyl hypochlorite 1A'Cs
1195 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1196 CHClCH3 1-chloroethyl radical 2AC1
1197 C2H5F fluoroethane 1A'Cs
1198 C2H5Br Ethyl bromide 1A'Cs
1199 KrF2 Krypton difluoride 1ΣGD∞h
1200 B4H10 Tetraborane(10) 1A1C2v
1201 C4 Carbon tetramer 3ΣgD∞h
1202 C4 Carbon tetramer   
1203 C4+ Carbon tetramer cation 2ΠgD∞h
1204 C4H2 Diacetylene 1ΣgD∞h
1205 C4H2+ diacetlyene cation 2ΠgD∞h
1206 C4H4 cyclobutadiene 1AgD2h
1207 C4H4 Tetrahedrane   
1208 C4H6 1-Methylcyclopropene 1AC1
1209 CH2CHCHCH2 1,3-Butadiene 1AC2
1210 CHCCH2CH3 1-Butyne 1A'Cs
1211 CH3CHCHCH2 methylallyl radical 2A"Cs
1212 C4H8 methylcyclopropane 1A'Cs
1213 CH2CHCH2CH3 1-Butene 1AC1
1214 CH3CH2CH2CH3 Butane 1AgAnti
1215 CH3CH2CH2CH3 Butane 1AGauche
1216 Li3N trilithium nitride 1A'D3h
1217 Li3N trilithium nitride 1A1C3v
1218 C2N2 Cyanogen 1ΣgD∞h
1219 C2N2+ Cyanogen cation 2ΠgD∞h
1220 As4 Arsenic tetramer 1A1Td
1221 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1222 H2CNCN cyanamide, methylene   
1223 HNCCNH Ethenediimine   
1224 C3H3N+ acrylonitrile cation 2A"Cs
1225 CH3N3 methyl azide 1A'Cs
1226 NH2CCNH2 Diaminoacetylene 1AC2
1227 NH2CCNH2 Diaminoacetylene 1A1D2d
1228 NH2CH2CN Aminoacetonitrile 1A'Cs
1229 CH3NHN2+ methyl azide, protonated 1AC1
1230 C2H5CN ethyl cyanide 1A'Cs
1231 CH5N3 Guanidine 1AC1
1232 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1233 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1234 H2NCHCHNH2 diaminoethylene   
1235 CH6N3+ guanidinium 1A1'D3h
1236 CH6N3+ guanidinium 1A1D3
1237 CH7N3 triaminomethane   
1238 C4H8 cyclobutane 1A1D2d
1239 C2H8N2 Ethylenediamine 1AgC2h
1240 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1241 P(CH3)3 trimethylphosphine 1A1C3v
1242 N(SiH3)3 trisilylamine   
1243 (CH3)3NH+ protonated trimethyl amine   
1244 C3H7NH3+ n-propylamine, protonated 1A'Cs
1245 K2O2 dipotassium dioxide   
1246 C3O Tricarbon monoxide 1ΣC∞v
1247 ONNO NO dimer 1Agtrans C2H
1248 ONNO NO dimer 1A1cis C2V
1249 S2N2 Disulfur dinitride 1AGD2h
1250 CO3-- carbonate 1A1'D3h
1251 CS3-- Carbonotrithioate   
1252 NO3- nitrate anion 1A1'D3h
1253 NO3+ nitrogen trioxide cation 1A1C2v
1254 NO3+ nitrogen trioxide cation 1A1'D3h
1255 SO3 Sulfur trioxide 1A1'D3h
1256 SO3- Sulfur trioxide anion 2A1pyramidal
1257 SO3- Sulfur trioxide anion 2A2"planar
1258 SO3-- Sulfate dianion   
1259 SO3+ Sulfur trioxide cation 2A2'D3h
1260 SeO3 selenium trioxide 1A1'D3h
1261 S4 Sulfur tetramer   
1262 S4 Sulfur tetramer   
1263 S4 Sulfur tetramer   
1264 HCO3- bicarbonate anion   
1265 HSO3 Hydroxysulfonyl radical 2AC1
1266 NH2NO2 nitramide 1A'Cs
1267 C3H2O Propadienal   
1268 C3H2O Propadienal   
1269 C2H2O2 Ethanedial 1AgC2h
1270 H2CO3 Carbonic acid 1A1C2v
1271 H2NO3+ Nitric Acid, Protonated 1A1C2v
1272 H2SO3 Sulfurous acid 1A'Cs
1273 CH3NCO methylisocyante   
1274 HOCH2CN cyanomethanol   
1275 CH3COO- acetate anion 1A'eclipsed
1276 CH3NO2 Methane, nitro- 1A'Cs
1277 NH2COOH Carbamic acid 1A'Cs
1278 NH2COOH Carbamic acid 1AC1
1279 H3AlO3 Aluminum hydroxide   
1280 H3CO3+ carbonic acid, protonated 1A'C3h
1281 C3H4O allenol 1A'Cs
1282 CH2CHCHO Acrolein 1A'Cs
1283 CH2CHCHO Acrolein   
1284 NH2CONH2 Urea 1AC2
1285 NH2CONH2 Urea 1A'Cs
1286 NH2CONH2 Urea 1A1C2v
1287 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1288 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1289 NH3COOH+ protonated Carbamic acid 1A'Cs
1290 CH3COCH2 Acetonyl radical 2A"Cs
1291 CH2C(OH)NH2 1-amino vinyl alchohol   
1292 CH3C(OH)=NH Ethaninidic acid   
1293 CH3CHNOH Acetaldoxime 1A'CS cis
1294 HCONHCH3 N-methylformamide 1A'CS cis
1295 HCONHCH3 N-methylformamide 1A'CS trans
1296 CH3CSNH2 Ethanethioamide   
1297 CH5N2O+ urea, N-protonated 1A'Cs
1298 H2NCOHNH2+ urea, protonated 1A'Cs
1299 C2H5OO ethylperoxy radical 2A'Cs
1300 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1301 C3H5OH Cyclopropanol 1AC1
1302 C3H6O 2-Propen-1-ol 1AC1
1303 C3H6O Acetone enol 1A'Cs
1304 C3H6O Oxetane 1A1C2v
1305 C3H6O Oxetane 1A'Cs
1306 CH3CH2CHO Propanal 1A'Cs
1307 CH3COCH3- acetone anion 2A'Cs
1308 CH3CSCH3 Thioacetone 1A1C2v
1309 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1310 C3H7OH 1-Propanol 1A'Cs
1311 C3H7OH 1-Propanol   
1312 CH3OC2H5 Ethane, methoxy- 1A'Cs
1313 Li2F2 Lithium fluoride dimer   
1314 C2F2 difluoroacetylene 1ΣgD∞h
1315 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1316 FNO2 Nitryl fluoride 1A1C2v
1317 FONO Nitrosyl hypofluorite 1A'CS cis
1318 ClONO chlorine nitrite 1A'CS cis
1319 BrONO Bromine nitrite 1A'CS trans
1320 CF2O Carbonic difluoride 1A1C2v
1321 CF2O+ Carbonic difluoride cation   
1322 COFCl Carbonic chloride fluoride 1A'Cs
1323 Cl2CS Thiophosgene 1A1C2v
1324 COBr2 Carbonic dibromide 1A1C2v
1325 BF3 Borane, trifluoro- 1A'D3h
1326 BF3- Borane, trifluoro- anion 2A1D3h
1327 BF3- Borane, trifluoro- anion 2A1C3v
1328 BF3+ boron trifluoride cation 2A2'D3h
1329 BF3+ boron trifluoride cation 2B2C2v
1330 BF3+ boron trifluoride cation   
1331 AlF3 Aluminum trifluoride 1A1'D3h
1332 BClF2 Chlorodifluoroborane   
1333 ScF3 Scandium trifluoride 1A1'D3h
1334 BCl3 Borane, trichloro- 1A1'D3h
1335 BCl3+ Boron Trichloride cation   
1336 GaF3 Gallium trifluoride 1A1'D3h
1337 GaCl3 Gallium trichloride 1A1'D3h
1338 BBr3 Boron tribromide 1A1'D3h
1339 ClO3- chlorate anion 1A1C3v
1340 CF3- Trifluoromethyl anion 1A1C3v
1341 CF3+ Trifluoromethyl cation 1A1'D3h
1342 CF2Cl difluorochloromethyl radical   
1343 SiF3 Silicon trifluoride radical 2A1C3v
1344 SiF3+ Silicon trifluoride cation 1A1'D3h
1345 CFCl2 dichlorofluoromethyl radical   
1346 CCl3- Trichloromethyl anion 1A1C3v
1347 CCl3+ Trichloromethyl cation 1A1'D3h
1348 SiCl3+ trichlorosilyl cation 1A1'D3h
1349 CBr3 tribromomethyl radical   
1350 FOOF Perfluoroperoxide 1AC2
1351 ClO2F Chloryl fluoride 1A'Cs
1352 F2SO Thionyl Fluoride 1A'Cs
1353 ClOOCl Dichlorine dioxide 1AC2
1354 SOCl2 thionyl chloride 1A'Cs
1355 SSCl2 Thiothionyl chloride   
1356 SeOCl2 selenium oxychloride 1A'Cs
1357 NF3 Nitrogen trifluoride 1A1C3v
1358 NF3- Nitrogen trifluoride anion 2A1C3v
1359 NF3- Nitrogen trifluoride anion 2ACs
1360 NCl3 nitrogen trichloride 1A1C3v
1361 AsF3 Arsenic trifluoride 1A1C3v
1362 AsCl3 Arsenous trichloride 1A1C3v
1363 NBr3 Nitrogen Tribromide 1A1C3v
1364 PBr3 Phosphorus tribromide 1A1C3v
1365 SF3 Sulfur trifluoride 2A'Cs
1366 ClF3 Chlorine trifluoride 1A1'D3h
1367 ClF3 Chlorine trifluoride 1A1C2v
1368 BrF3 Bromine trifluoride 1A1C2v
1369 HClO3 Chloric Acid 1A'Cs
1370 HClO3 Chloric Acid 1AC1
1371 CHF3 Methane, trifluoro- 1A1C3v
1372 CHF2Cl difluorochloromethane 1A'Cs
1373 SiHF3 trifluorosilane   
1374 CHFCl2 fluorodichloromethane 1A'Cs
1375 CDCl3 trichloromethane-d 1A1C3v
1376 CHBrF2 Methane, bromodifluoro- 1A'Cs
1377 CHFClBr fluorochlorobromomethane 1AC1
1378 CHBrCl2 Methane, bromodichloro- 1A'Cs
1379 CHF2I difluoroiodomethane   
1380 CHBr2F dibromofluoromethane   
1381 CHFClI fluorochloroiodomethane   
1382 CHClBr2 Methane, dibromochloro- 1A'Cs
1383 CHBr3 bromoform 1A1C3v
1384 NF3H+ protonated nitrogen trifluoride 1A1C3v
1385 AsF3H+ Arsenic trifluoride, protonated   
1386 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1387 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1388 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1389 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1390 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1391 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1392 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1393 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1394 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1395 C2H4F2 1,2-difluoroethane 1AgC2H anti
1396 C2H4F2 1,2-difluoroethane 1AC2 gauche
1397 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1398 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1399 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1400 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1401 CH2BrCH2Cl 1-bromo-2-chloroethane   
1402 CH2BrCH2Cl 1-bromo-2-chloroethane   
1403 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1404 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1405 CH2CHCH2F Allyl Fluoride   
1406 CH2CHCH2F Allyl Fluoride   
1407 CH3CHCHF trans-1-Fluoro-1-propene   
1408 C3H5Cl 1-Propene, 3-chloro- 1AC1
1409 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1410 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1411 CH2FCH2OH 2-fluoroethanol   
1412 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1413 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1414 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1415 CH2FCH2CH3 1-Fluoropropane   
1416 CH3CHFCH3 2-Fluoropropane 1A'Cs
1417 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1418 CH3CH2CH2Br n-propyl bromide 1A'Cs
1419 CH3CHBrCH3 i-propyl bromide 1A'Cs
1420 B5H9 pentaborane9   
1421 C5H4 pentatetraene   
1422 C5H5 cyclopentadienyl radical 2B1C2v
1423 C5H5- cylopentadienyl anion 1A1'D5h
1424 C5H6 Propellane 1A1D3h
1425 C5H7 cyclopentenyl radical 2A2C2v
1426 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1427 C5H8 1-pentyne 1A'Cs
1428 C5H8 Bicyclo[1.1.1]pentane   
1429 C5H8 Ethenylcyclopropane 1A'Cs
1430 CH2CHCH2CH2CH3 1-pentene 1AC1
1431 CH2CHCH2CH2CH3 1-pentene 1AC1
1432 Si(CH3)4 tetramethylsilane 1A1Td
1433 N2O3 Dinitrogen trioxide 1A'Cs
1434 C3H2N2 Malononitrile 1A1Cs
1435 CH2N4 1H-Tetrazole 1A'Cs
1436 C3H3N2 imidazolyl radical 2B1C2v
1437 C3H3N2- imidizolyl anion 1A1C2v
1438 C4H4N pyrrolide radical 2A2C2v
1439 C4H4N- pyrrolide anion 1A1C2v
1440 C3H4N2 1H-Imidazole 1A'Cs
1441 C3H4N2 2H-Imidazole 1A1C2v
1442 C3H4N2 4H-Imidazole 1A'Cs
1443 C4H5N Pyrrole 1A1C2v
1444 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1445 C4H6N+ pyrrole, beta-protonated 1A'Cs
1446 C4H6N+ pyrrole, protonated 1A1C2v
1447 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1448 CH3CH2CH2CN Butanenitrile 1A'Cs
1449 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1450 NH(C2H5)2 diethylamine 1A'Cs
1451 NC4H12+ tetramethyl ammonium cation 1A1Td
1452 C3O2 Carbon suboxide 1ΣGD∞h
1453 C3O2+ Carbon suboxide cation 2ΠUD∞h
1454 B2O3 diboron trioxide   
1455 B2O3 diboron trioxide   
1456 MgCO3 Magnesium Carbonate 1A1C2v
1457 BeCO3 Beryllium Carbonate 1A1C2v
1458 CaCO3 Calcium Carbonate 1A1C2v
1459 ONONO Nitrosyl nitrite 1A1C2v
1460 PO4--- phosphate 1A1Td
1461 SO4-- sulfate 1A1Td
1462 HOONO2 peroxy nitric acid 1AC1
1463 HSO4- bisulfate anion 1A'Cs
1464 C3H2O2 Propiolic acid 1A'Cs
1465 CHOCOOH oxo acetic acid 1A'Cs
1466 CHOOCHO diformyl ether   
1467 H2SeO4 Selenic acid 1AC2
1468 C3H3NO Isoxazole 1A'Cs
1469 C3H3NO Oxazole 1A'Cs
1470 C3H3NS Thiazole   
1471 H3PO4 Phosphoric Acid 1AC3
1472 CH3COCCH 3-butyn-2-one 1A'Cs
1473 C4H4Se selenophene   
1474 C3H4O2 Methyl glyoxal 1A'Cs
1475 HOCHCCHOH allenediol 1AC2
1476 C2H4O3 1,2,3-trioxolane 1A'Cs
1477 C2H4O3 trioxolane124 1AC2
1478 HOCH2COOH Hydroxyacetic acid 1ACs
1479 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1480 CH3OCH2CN Methoxyacetonitrile 1AC1
1481 CH3SO2NH2 methanesulfonamide 1A'Cs
1482 C4H6O cis-2-butenal 1ACs
1483 CH2CHOCHCH2 Vinyl ether 1AC1
1484 CH2CHSCHCH2 Divinyl sulfide   
1485 CH3CH2COOH Propanoic Acid 1A'Cs
1486 HCOOC2H5 Ethyl formate 1A'Cs
1487 C2H6O2S Dimethyl sulfone 1A1C2v
1488 CH3SSSCH3 dimethyl trisulfide 1AC2
1489 C4H8S Thiophene, tetrahydro- 1AC1
1490 C3H8O2 1,3-Propanediol 1A1C1
1491 C4H10O 1-Butanol 1A'Cs
1492 C4H10O 1-Propanol, 2-methyl- 1AC1
1493 C4H10O Methyl propyl ether 1AC1
1494 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1495 C4H9SH 1-Butanethiol   
1496 ClONO2 Chlorine nitrate 1A'Cs
1497 BrONO2 Bromine nitrate 1A'Cs
1498 TiCl4 Titanium tetrachloride 1A1Td
1499 ClO4- perchlorate anion 1A1Td
1500 BF4- tetrafluoroboron anion 1A1Td
1501 SO2F2 Sulfuryl fluoride 1A1C2v
1502 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1503 CF2Cl2 difluorodichloromethane 1A1C2v
1504 TiF4 Titanium tetrafluoride 1A1Td
1505 CF3Br Bromotrifluoromethane 1A1C3v
1506 GeF4 Germanium tetrafluoride 1A1Td
1507 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1508 CBrCl2F bromodichlorofluoromethane   
1509 CBrCl3 Methane, bromotrichloro- 1A1C3v
1510 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1511 GeCl4 Germanium Tetrachloride 1A1Td
1512 CBr2ClF dibromochlorofluoromethane   
1513 CBr2Cl2 dibromodichloromethane 1A1C2v
1514 CFBr3 fluorotribromomethane 1A1C3v
1515 CBr3Cl tribromochloromethane 1A1C3v
1516 CBr4 Carbon tetrabromide 1A1Td
1517 SiBr4 Silicon tetrabromide 1A1Td
1518 ClOF3 Chlorine trifluoride oxide 1A'Cs
1519 SF4 Sulfur tetrafluoride 1A1C2v
1520 SeF4 Selenium tetrafluoride   
1521 SCl4 Sulfur tetrachloride   
1522 C2HF3 Trifluoroethylene 1A'Cs
1523 C2HF3+ Trifluoroethylene cation 2A"Cs
1524 HClO4 perchloric acid 1ACs
1525 CF3OH trifluoromethanol 1A'Cs
1526 CH2ClCCCl 1,3-dichloropropyne   
1527 CHCl2CCH 3,3-dichloropropyne   
1528 CHCl2CHO dichloroacetaldehyde 1AC1
1529 CHCl2CHO dichloroacetaldehyde   
1530 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1531 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1532 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1533 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1534 SiCl3CH3 methyltrichlorosilane 1A1C3v
1535 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1536 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1537 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1538 CH2FCH2CH2F 1,3-difluoropropane   
1539 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1540 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1541 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1542 C2H2N2O Furazan   
1543 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1544 NH3BF3 Amminetrifluoroboron 1A1C3v
1545 C6H2 hexatriyne 1ΣgD∞h
1546 C6H5- phenyl anion 1A1C2v
1547 C6H6 Prismane   
1548 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1549 C6H6 Benzvalene 1A1C2v
1550 C6H6 Dewar Benzene   
1551 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1552 C6H6 Trimethylenecycopropane 1A'D3h
1553 C6H7+ benzene, protonated 1A1C2v
1554 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1555 C6H10 1,5-Hexadiene 1AgC2
1556 C6H10 3-Hexyne 1A1C2v
1557 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1558 C6H12 (E)-2-Hexene 1AC1
1559 C6H12 (E)-hex-3-ene 1AGCi
1560 C6H12 (Z)-hex-2-ene 1AC1
1561 C6H12 (Z)-hex-3-ene 1AC2
1562 C6H12 2,3-dimethylbut-1-ene 1A'C2
1563 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1564 C4H2N2 Fumaronitrile 1AgC2h
1565 C5H6N+ Pyridinium 1A1C2v
1566 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1567 Na2CO3 Sodium Carbonate 1A1C2v
1568 C2O4-- oxalate anion 1A1D2d
1569 MgSO4 Magnesium Sulfate 1A1C2v
1570 N2O4 Dinitrogen tetroxide 1AgD2d
1571 C3H2O3 vinylene carbonate   
1572 C2H2O4 Oxalic Acid 1AgC2h
1573 C2H4N2S2 Ethanedithioamide 1AGC2h
1574 C2H4CO3 Ethylene carbonate 1A1C2v
1575 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1576 C5H6O 2H-Pyran   
1577 C5H6O 2-methylfuran 1A'Cs
1578 C5H6O 3-Methylfuran 1A'Cs
1579 C5H6O Pentadienal   
1580 C4H6O2 γ–Butyrolactone 1AC1
1581 C4H6O2 Crotonic Acid 1A'Cs
1582 C4H6OS Vinyl sulfoxide 1A'Cs
1583 C3H6O3 1,3,5-Trioxane 1A1C1
1584 C3H6S3 1,3,5-Trithiane 1A1C3v
1585 C4H7NO Ethoxyacetonitrile 1A'Cs
1586 C3H7ONO Propyl nitrite 1A'Cs
1587 C3H7ONO Propyl nitrite 1AC1
1588 C5H8O Cyclopentanone 1AC2
1589 C5H8O Methyl cyclopropyl ketone 1A'Cs
1590 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1591 C4H8O2 Ethyl acetate 1A'Cs
1592 C5H10O 2-methylbutyraldehyde 1AC1
1593 C5H10O 3-Pentanone 1A1C2v
1594 C4F2 difluorobutadiyne   
1595 ClCOClCO Oxalyl chloride 1AGC2h
1596 B2Cl4 Diboron tetrachloride 1A1D2
1597 C2ClF3 Ethene, chlorotrifluoro-   
1598 CF2CCl2 difluorodichloroethylene 1A1C2v
1599 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1600 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1601 C2Br4 tetrabromoethene   
1602 CF3OF Trifluoromethylhypofluorite 1A'Cs
1603 SiF5- silicon pentafluoride anion   
1604 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1605 AsF5 Arsenic pentafluoride 1A1'D3h
1606 SF5 Sulfur pentafluoride 2A1C4v
1607 SF5+ pentafluoro sulfur cation 1A1'D3h
1608 BrF5 bromine pentafluoride 1A1C4v
1609 CF3CHO trifluoroacetaldehyde 1A'Cs
1610 CCl3CHO trichloroacetaldehyde 1A'Cs
1611 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1612 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1613 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1614 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1615 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1616 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1617 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1618 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1619 CF3COOH trifluoroacetic acid 1A'Cs
1620 C4H3ClO Furan, 2-chloro 1A'Cs
1621 C4H3ClO Furan,3-chloro 1A'Cs
1622 C4H8O2 Butanoic acid 1AC1
1623 C7H7 cycloheptatrienyl radical 2A2C2v
1624 C7H7+ cycloheptatrienyl cation 1A1'D7h
1625 C7H14 cycloheptane 1AC2
1626 CH(CN)3 tricyanomethane   
1627 HN=C=C(CN)2 Dicyanoketenimine   
1628 C6H13N cyclohexanamine 1AC1
1629 C6H15N triethylamine 1AC3
1630 C6H6O 2,5-Cyclohexadienone 1A1C2v
1631 HO2CCHNH2CH2OH Serine 1AC1
1632 C5H8O2 Acetylacetone 1AC2
1633 C7H10 Norbornene   
1634 C6H12O Oxepane   
1635 C3H7OC3H7 di-n-propyl ether 1A1C2v
1636 C3H7OC3H7 di-n-propyl ether 1AC2
1637 F2CCCF2 tetrafluoroallene   
1638 CF3COO- trifluoro acetate anion 1A'Cs
1639 CF3COF trifluoroacetyl fluoride 1A'Cs
1640 PF6 Hexafluorophosphate neutral 2B2C2v
1641 PF6- Hexafluorophosphate ion 1A1GOh
1642 SF6 Sulfur Hexafluoride 1A1GOh
1643 SeF6 Selenium hexafluoride 1A1GOh
1644 SF5Cl sulfur chloropentafluoride 1A1C4v
1645 CF3CHF2 pentafluoroethane 1A'Cs
1646 C8H6 Calicene 1A1C2v
1647 C8H6 benzocyclobutadiene 1A1C2v
1648 C8H6 Pentalene 1AgC2h
1649 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1650 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1651 C6H5CN phenyl cyanide 1A1C2v
1652 C6H12N2 Triethylenediamine 1A1D3
1653 S4N4 Tetrasulfur tetranitride   
1654 C6H5CHO benzaldehyde 1A'Cs
1655 C5H9NO2 Proline 1AC1
1656 C6H12O2 Hexanoic acid 1A1Cs
1657 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1658 C4F4 tetrafluorcyclobutadiene 1AGC2h
1659 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1660 CF3CF2Cl pentafluorochloroethane 1A'Cs
1661 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1662 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1663 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1664 C6H4Cl2 1,4-dichlorobenzene   
1665 C6H5NO nitrosobenzene 1A'Cs
1666 C9H8 Indene 1A'Cs
1667 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1668 C9H20 Nonane 1A1C2v
1669 C5H4N4 purine 1ACs
1670 C3H3N3O3 cyanuric acid 1A1'D3h
1671 C6H5COOH benzoic acid 1A'Cs
1672 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1673 C3F6 hexafluoropropene   
1674 C6H3F3 Benzene trifluoride 123 1A1C2v
1675 C8H18O 1-Octanol   
1676 C10H8 Azulene 1A1C2v
1677 C10H8 naphthalene 1AgD2h
1678 C10H10 bullvalene   
1679 C6N4 Tetracyanoethylene 1AGD2h
1680 C10H22 Decane 1AGC2h
1681 C4F6 perfluorobutadiene 1AgC2h
1682 C4F6 perfluorobutadiene 1AC2
1683 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1684 B12H12-- Dodecahydrododecaborate(2-)   
1685 C12H8 biphenylene 1AgD2h
1686 C12H10 Heptalene 1AC2
1687 C6H12O6 Inositol 1A1GD3d
1688 S2F10 disulphur decafluoride   
1689 C12H10N2 azobenzene 1AGC2h
1690 C6H5COC6H5 benzophenone 1AC2
1691 C16H10 Pyrene 1AgD2h
1692 C19H16 Triphenylmethane 1AC3
1693 C60 Buckminsterfullerene 1AGIh

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 cation hi+  
40 H2I+ Iodonium h2i+  
41 Fe Iron atom fe  
42 Xe Xenon atom xe  
43 XeH+ Xenon, protonated xeh+  
44 Co Cobalt atom cobalt  
45 Ni Nickel atom ni  
46 LiK Lithium Potassium lik  
47 Al2 Aluminum diatomic al2  
48 Si2 Silicon diatomic si2  
49 CH2SiH2 silaethylene ch2sih2  
50 C2H5+ Ethyl cation c2h5+  
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 HNB hydrogen nitrogen boron hnb  
57 HNC hydrogen isocyanide hnc  
58 HCP Phosphaethyne hcp  
59 HPO Hydrogen phosphorus oxide hpo  
60 P2H4 Diphosphine p2h4  
61 CH3PH2 Methyl phosphine ch3ph2  
62 CuO Copper Monoxide cuo  
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 SiH3I Silyl Iodide sih3i  
110 C3H3 Propargyl radical propargyl  
111 CuCN Copper cyanide cucn  
112 HCNN diazomethyl radical hcnn  
113 CH2N2 diazirine ch2n2  
114 C2H5N Aziridine c2h5n  
115 CH2CHNH2 aminoethene aminoethene  
116 CH2NCH3 N-methylmethanimine nmm  
117 NH2BHNH2 diaminoborane nh2bhnh2  
118 CH3NHCH3 Dimethylamine ch3nhch3  
119 NH2CH2NH3+ diaminoethane, protonated pdam  
120 CNO- fulminate cno-  
121 NCO- cyanate nco-  
122 SCN thiocyanato radical scn  
123 BO2 Boron dioxide bo2  
124 SiO2 silicon dioxide sio2  
125 SCTe Carbon sulfide Telluride scte  
126 PO2 Phosphorus dioxide po2  
127 PO2- Phosphorus dioxide anion po2-  
128 TeO2 Tellurium Dioxide teo2  
129 CS2H+ Carbon disulfide, protonated cs2h+  
130 HNCO Isocyanic acid hnco  
131 HNNO nitrosoazane hnno  
132 HNO2 Nitrous acid hno2  
133 CH3CO Acetyl radical ch3co  
134 CH3CO- Acetyl anion ch3co-  
135 NH3CHO+ Formamide, N-Protonated nh3cho+  
136 CH3OOH Methyl peroxide ch3ooh  
137 H2OH2CO water formaldehyde dimer h2oh2co  
138 CH3CH2OH Ethanol etoh  
139 CH3OCH3 Dimethyl ether meome  
140 CH3OHH2O methanol water dimer ch3ohh2o  
141 H2OCH3OH water methanol dimer h2och3oh  
142 FCN Cyanogen fluoride fcn  
143 ClCN chlorocyanogen clcn  
144 ICN Cyanogen iodide icn  
145 MgCl2 Magnesium dichloride mgcl2  
146 INO Nitrosyl iodide ino  
147 CCl2 dichloromethylene ccl2  
148 SiCl2 Dichlorosilylene sicl2  
149 FOO Dioxygen monofluoride radical foo  
150 ClOO chloroperoxy radical cloo  
151 ClS2 Sulfur chloride cls2  
152 NF2 Difluoroamino radical nf2  
153 F2O Difluorine monoxide f2o  
154 Cl2O Dichlorine monoxide cl2o  
155 I3- triiodide i3-  
156 BHF2 Difluoroborane bhf2  
157 BHCl2 Borane, dichloro- bhcl2  
158 CH2ClI chloroiodomethane ch2cli  
159 CH2BrI bromoiodomethane ch2bri  
160 CH2CHF+ fluoroethene cation ch2chf+  
161 C2H3Cl Ethene, chloro- ch2chcl  
162 C2H3I Vinyl iodide c2h3i  
163 CH3CH2Cl Ethyl chloride c2h5cl  
164 CH3SiFH2 fluoromethylsilane ch3sifh2  
165 C2H5I Ethyl iodide c2h5i  
166 XeF2 Xenon difluoride xef2  
167 C2H3CCH 1-Buten-3-yne c2h3cch  
168 H2CCCCH2 Butatriene h2cccch2  
169 C4H6 Cyclobutene c822355  
170 C4H6 Methylenecyclopropane c6142730  
171 CH2CCHCH3 1,2-Butadiene butad12  
172 CH3CCCH3 2-Butyne c503173  
173 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
174 CH3CHCHCH3 2-Butene, (E)- bute2e  
175 CH3CHCHCH3 2-Butene, (Z)- bute2z  
176 B(CH3)3 trimethylborane bme3  
177 Al(CH3)3 trimethyl aluminum tma  
178 C(CH3)3 Tert-butyl radical tbutyl  
179 CH2CH(CH3)2 Isobutyl radical isobutyl  
180 CH3CHCH2CH3 2-Butyl radical butyl2  
181 CH3CH(CH3)CH3 Isobutane isobutane  
182 SiH(CH3)3 trimethylsilane trimsi  
183 P4 Phosphorus tetramer p4  
184 HCCCN Cyanoacetylene hcccn  
185 C3H3N acrylonitrile ch2chcn  
186 C3H7N Cyclopropylamine cpram  
187 C3H7N Azetidine azet  
188 CH3NHNHCH3 dimethyl hydrazine dmh  
189 CH3CH(NH2)CH3 2-Propanamine pram2  
190 N(CH3)3 Trimethylamine trimeam  
191 As(CH3)3 trimethyl arsine tmas  
192 Li2O2 dilithium dioxide li2o2  
193 B2O2 Diboron dioxide b2o2  
194 NO3 Nitrogen trioxide no3  
195 TeO3 Tellurium trioxide teo3  
196 HNO3 Nitric acid hno3  
197 C2H2CO cyclopropenone c2h2co  
198 HCCCHO 2-propynal hcccho  
199 C2H2O2+ Ethanedial cation c2h2o2+  
200 H2CS3 thiocarbonic acid h2cs3  
201 C2H3NO Nitrosoethylene c2h3no  
202 CH3ONO Methyl nitrite ch3ono  
203 H3BO3 Boric acid h3bo3  
204 C3H4O 2-Propyn-1-ol c107197  
205 C3H4O Cyclopropanone cpone  
206 C3H4O Methylketene c6004440  
207 NH2CONH2+ Urea cation urea+  
208 NH2CSNH2 Thiourea thiourea  
209 C2H4O2 1,3-dioxetane c2h4o2  
210 CH3COOH Acetic acid ch3cooh  
211 CH3OCHO methyl formate ch3ocho  
212 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
213 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
214 HCOOHH2O Formic acid water dimer hcoohh2o  
215 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
216 CH3CONH2 Acetamide acetamide  
217 C3H6O Propylene oxide prox  
218 CH3COCH3 Acetone acetone  
219 C3H6S Thietane thietane  
220 C3H6S Thiirane, methyl- methiirane  
221 C2H6O2 1,2-Ethanediol ethdiol  
222 CH3OOCH3 dimethylperoxide dmp  
223 CH3SOCH3 Dimethyl sulfoxide dmso  
224 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
225 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
226 CH3COHCH3+ acetone, protonated acetoneh+  
227 CH3CHOHCH3 Isopropyl alcohol isoproh  
228 C3H7SH 1-Propanethiol prsh  
229 CH3CHSHCH3 2-Propanethiol isoprsh  
230 CH3SCH2CH3 Ethane, (methylthio)- etsme  
231 H2OCH3OCH3 water dimethylether dimer h2och3och3  
232 Na2F2 Sodium Fluoride Dimer na2f2  
233 Na2Cl2 Disodium dichloride na2cl2  
234 C2Cl2 dichloroacetylene c2cl2  
235 ClNO2 Nitryl chloride clno2  
236 N2F2 (Z)-Difluorodiazene n2f2_z  
237 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
238 CCl2O Phosgene cl2co  
239 AlF2Cl Aluminum chloride difluoride alclf2  
240 AlFCl2 Aluminum dichloride fluoride alcl2f  
241 AlCl3 Aluminum trichloride alcl3  
242 AlBr3 Aluminum Bromide albr3  
243 ClO3 Chlorine trioxide clo3  
244 BrO3- Bromate anion bro3-  
245 CF3 Trifluoromethyl radical cf3  
246 CCl3 Trichloromethyl radical ccl3  
247 SiCl3 trichlorosilyl radical sicl3  
248 FSSF Difluorodisulfane fssf  
249 S2F2 Thio-thionyl fluoride s2f2  
250 NF3+ Nitrogen trifluoride cation nf3+  
251 PF3 Phosphorus trifluoride pf3  
252 PCl3 Phosphorus trichloride pcl3  
253 SbF3 Antimony Trifluoride sbf3  
254 SbCl3 Antimony Trichloride sbcl3  
255 AsBr3 Arsenic tribromide asbr3  
256 NI3 Nitrogen triiodide ni3  
257 PI3 Phosphorus triiodide pi3  
258 ClSSCl Disulfur dichloride s2cl2  
259 IF3 iodone trifluoride if3  
260 CHCl3 Chloroform chcl3  
261 SiHCl3 Trichlorosilane sihcl3  
262 CHCl2I dichloroiodomethane chcl2i  
263 CHI3 Iodoform chi3  
264 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
265 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
266 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
267 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
268 C2H2Br2 1,1-dibromoethene c2h2br2  
269 CH2FCHO Fluoroacetaldehyde ch2fcho  
270 CH3COF Acetyl fluoride ch3cof  
271 CH3COCl Acetyl Chloride ch3cocl  
272 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
273 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
274 CH2CFCH3 2-fluoropropene 2fpro  
275 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
276 C3H9O+ trimethyl oxonium cation c3h9o+  
277 C5H6 1,3-Cyclopentadiene c542927  
278 C5H6 1-Buten-3-yne, 2-methyl- c78808  
279 C5H6 3-Penten-1-yne, (E)- c2004695  
280 C5H6 3-Penten-1-yne, (Z)- c1574409  
281 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
282 C5H6 Cyclopropylacetylene c6746947  
283 C5H7 1,3-pentadienyl radical pdyl  
284 C5H8 1,2-Butadiene, 3-methyl- c598254  
285 C5H8 1,2-Pentadiene c591957  
286 C5H8 1,3-Butadiene, 2-methyl- c78795  
287 C5H8 1,3-Pentadiene, (E)- c2004708  
288 C5H8 1,4-Pentadiene c591935  
289 C5H8 2,3-Pentadiene c591968  
290 C5H8 Cyclobutane, methylene- c1120565  
291 C5H8 Cyclopentene c142290  
292 CH3CCCH2CH3 2-Pentyne 2pentyne  
293 C5H10 1-Butene, 2-methyl- c563462  
294 C5H10 2-Butene, 2-methyl- c513359  
295 C5H10 2-Pentene, (E)- c646048  
296 C5H10 2-Pentene, (Z)- c627203  
297 C5H10 Cyclopentane c287923  
298 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
299 C5H11 2-Methylbut-2-yl radical c4348350  
300 C5H12 Butane, 2-methyl- buta2  
301 C5H12 Pentane pentane  
302 C5H12 Propane, 2,2-dimethyl- neopentane  
303 C2H3N3 1H-1,2,4-Triazole c288880  
304 C3H4N2 1H-Pyrazole 1hpyraz  
305 C4H5N (E)-2-Butenenitrile c627269  
306 C4H5N (Z)-2-Butenenitrile c1190767  
307 C4H5N 2H-pyrrole pyrrole2  
308 C4H5N 3H-pyrrole pyrrole3  
309 C4H5N Cyclopropanecarbonitrile c5500210  
310 CH2CHCH2CN Allylcyanide ch2chch2cn  
311 C3H6N2 3-Aminopropionitrile c151188  
312 C5H8 Bicyclo[2.1.0]pentane c185944  
313 C5H8 Spiropentane c157404  
314 C4H9N Cyclobutylamine cbam  
315 C4H9N Pyrrolidine pyrrolidine  
316 C3H10N2 1,2-Diaminopropane diampr12  
317 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
318 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
319 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
320 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
321 H2SO4 Sulfuric acid h2so4  
322 CH3C(O)OO acetyl peroxy radical ch3coo2  
323 CH3NO3 Methyl nitrate ch3no3  
324 C4H4O Furan furan  
325 C4H4O+ Furan cation furan+  
326 C4H4S Thiophene furans  
327 C3H4O2 β–Propiolactone beta  
328 C3H4O2 2-Propenoic acid propenoic2  
329 C3H4O2 propanedial propanedial  
330 C3H4O2 propenalol propenalol  
331 CH2CHCONH2 Acrylamide c79061  
332 CH5N3S Hydrazinecarbothioamide c79196  
333 H2NCH2COOH Glycine glycine  
334 C4H6O Cyclobutanone cbutone  
335 C4H6O Furan, 2,3-dihydro- furan23h  
336 C4H6O Furan, 2,5-dihydro- furan25h  
337 CHOCHCHCH3 2-Butenal butenal2  
338 C4H6S Thiophene, 2,3-dihydro- thiop23h  
339 C4H6S Thiophene, 2,5-dihydro- thiop25h  
340 C2H6N2O Urea, methyl- c598505  
341 C3H6O2 1,3-Dioxolane dioxolane  
342 CH3COOCH3 methyl acetate aame  
343 C3H7NO dimethylformamide dmf  
344 C3H7NO Propanamide propanam  
345 C2H3OC2H5 Ethene, ethoxy- c109922  
346 C4H8O Cyclobutanol c2919235  
347 C4H8O Furan, tetrahydro- thf  
348 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
349 CH3COCH2CH3 2-Butanone buta2one  
350 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
351 CHOCH2CH2CH3 Butanal butanal  
352 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
353 C3H8O2 Methane, dimethoxy- c109875  
354 C3H8O2 Propylene glycol c57556  
355 C3H8S2 1,3-Propanedithiol c109808  
356 C4H10O 2-Butanol, (.+/-.)- butanol2  
357 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
358 C4H10O Ethoxy ethane etoet  
359 C4H10O Propane, 2-methoxy- c598538  
360 C4H10O+ 1-Butanol cation butanol1+  
361 C2H5SC2H5 Diethyl sulfide etset  
362 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
363 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
364 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
365 FNO3 Fluorine nitrate fno3  
366 ClFO3 Perchloryl fluoride clfo3  
367 SO2Cl2 Sulfuryl chloride so2cl2  
368 F3NO Nitrogen trifluoride oxide f3no  
369 F3PO Phosphoryl fluoride pf3o  
370 Cl3PO Phosphoryl chloride pcl3o  
371 CF4 Carbon tetrafluoride cf4  
372 SiF4 Silicon tetrafluoride sif4  
373 CFCl3 Trichloromonofluoromethane cfcl3  
374 CCl4 Carbon tetrachloride ccl4  
375 CCl4+ Carbon tetrachloride cation ccl4+  
376 SiCl4 Silane, tetrachloro- sicl4  
377 CF3I trifluoroiodomethane cf3i  
378 CCl3I trichloroiodomethane ccl3i  
379 CFClBrI fluorochlorobromoiodomethane cfclbri  
380 CF2I2 difluorodiiodomethane cf2i2  
381 CCl2I2 dichlorodiiodomethane ccl2i2  
382 CBr3I tribromoiododmethane cbr3i  
383 GeBr4 Germanium tetrabromide gebr4  
384 CI4 tetraiodomethane ci4  
385 SiI4 silicon tetraiodide sii4  
386 CHClCCl2 Trichloroethylene chclccl2  
387 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
388 HSO3F Fluorosulfonic acid hso3f  
389 CHClCCHCl 1,3-dichloroallene chclcchcl  
390 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
391 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
392 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
393 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
394 NH3BCl3 Amminetrichloroboron nh3bcl3  
395 C3H5ClO Oxirane, (chloromethyl)- c106898  
396 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
397 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
398 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
399 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
400 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
401 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
402 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
403 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
404 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
405 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
406 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
407 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
408 C4H9F 1-fluorobutane butaf1  
409 CH3CHFCH2CH3 2-fluorobutane butaf2  
410 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
411 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
412 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
413 XeF4 Xenon tetrafluoride xef4  
414 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
415 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
416 C6H4 Benzyne benzyne  
417 C6H5 phenyl phenyl  
418 C6H6 2,4-Hexadiyne hexadiyne  
419 C6H6 3,4-Dimethylenecyclobutene cb34m  
420 C6H6 Benzene benzene  
421 C6H6+ Benzene cation c6h6+  
422 C6H8 (E)-hexa-1,3,5-triene c821078  
423 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
424 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
425 C6H8 1,3-Cyclohexadiene cyhexadiene13  
426 C6H8 1,4-Cyclohexadiene cyhexadiene14  
427 C6H8 3-Methylenecyclopentene c930267  
428 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
429 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
430 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
431 C6H10 1,3-Hexadiene, (E)- hexdi13e  
432 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
433 C6H10 1,4-Hexadiene, (E)- hexdi14t  
434 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
435 C6H10 1-Butyne, 3,3-dimethyl- c917920  
436 C6H10 1-Hexyne hexyne1  
437 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
438 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
439 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
440 C6H10 2-Hexyne c764352  
441 C6H10 cyclohexene cyclohexene  
442 C6H10 Cyclopentene, 1-methyl- c693890  
443 C6H10 Cyclopentene, 3-methyl- c1120623  
444 C6H10 Cyclopentene, 4-methyl- c1759815  
445 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
446 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
447 C6H12 (E)-3-methylpent-2-ene c616126  
448 C6H12 (Z)-3-methylpent-2-ene c922623  
449 C6H12 2,3-dimethyl-but-2-ene tmeet  
450 C6H12 3-methylenepentane c760214  
451 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
452 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
453 C6H12 Cyclohexane cyclohexane  
454 C6H12 Cyclopentane, methyl- c96377  
455 C6H12 Ethylcyclobutane c4806615  
456 C6H12 hex-1-ene hexene1  
457 C6H14 Butane, 2,2-dimethyl- buta22  
458 C6H14 Butane, 2,3-dimethyl- buta23  
459 C6H14 Hexane hexane  
460 C6H14 Pentane, 2-methyl- penta2  
461 C6H14 Pentane, 3-methyl- penta3  
462 C4N2 2-Butynedinitrile c4n2  
463 C2H2N4 sym-tetrazine ttz  
464 C3H3N3 1,3,5-Triazine triazine135  
465 CH3N5 5-Aminotetrazole c4418615  
466 C4H4N2 1,3-Diazine diazine13  
467 C4H4N2 Pyrazine pyrazine  
468 C4H4N2 Pyridazine pyridazine  
469 C4H4N2 Succinonitrile c110612  
470 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
471 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
472 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
473 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
474 C5H5N E-2,4-pentadienenitrile bdcn  
475 C5H5N Pyridine pyridine  
476 B3N3H6 borazine borazine  
477 C6H6 Fulvene fulvene  
478 C4H6N2 1H-Imidazole, 2-methyl- c693981  
479 C5H7N (E)-2-Pentenenitrile c26294984  
480 C5H7N (E)-3-Pentenenitrile c16529661  
481 C5H7N (Z)-2-Pentenenitrile c25899507  
482 C5H7N 1H-Pyrrole, 1-methyl- c96548  
483 C5H7N Cyclobutanecarbonitrile c4426113  
484 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
485 C5H9N Butanenitrile, 2-methyl- c18936179  
486 C5H9N Pentanenitrile c110598  
487 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
488 C5H11N Cyclopentanamine cypentam  
489 C5H11N Piperidine piper  
490 C4H12N2 1,2-Butanediamine c4426486  
491 C4H12N2 2-Methyl-1,2-propanediamine c811938  
492 Li2CO3 Lithium Carbonate li2co3  
493 C2H3NO3 Oxamic acid oxamic  
494 C4H4O2 2(5H)-Furanone furanone  
495 C4H4O2 2-Oxetanone, 4-methylene- c674828  
496 C2H4N2O2 Oxalamide oxalamide  
497 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
498 C3H4S3 1,3-Dithiolane-2-thione c822388  
499 C2H4O4 Formic acid dimer fadimer  
500 C4H5NO 3-Methylisoxazole isox3m  
501 C4H5NO Isoxazole, 5-methyl- c5765446  
502 C4H5NS 4-Methylthiazole c693958  
503 C5H6S Thiophene, 2-methyl- c554143  
504 C5H6S Thiophene, 3-methyl- c616444  
505 C4H6O2 2,3-Butanedione c431038  
506 C4H6O2 2-Propenoic acid, methyl ester c96333  
507 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
508 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
509 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
510 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
511 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
512 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
513 CH6N4S Carbonothioic dihydrazide thiacarb  
514 C2H6N2O2 (E)-Azodioxymethane c37765154  
515 C2H6N2O2 Dimethylnitroamine c4164287  
516 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
517 C2H6O3S Sulfurous acid, dimethyl ester c616422  
518 C4H7NO 2-Pyrrolidinone c616455  
519 C4H7NO Methacrylamide c79390  
520 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
521 HCONH2CN2H4 formamide aminomethanimine dimer d13  
522 CH3CH(CH3)ONO Isopropyl nitrite c541424  
523 CH3CH(NH2)COOH Alanine alanine  
524 CH3NHCH2COOH Sarcosine sarcosine  
525 NH2CH2CH2COOH β–alanine betaalanine  
526 NH2COOC2H5 Urethane urethane  
527 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
528 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
529 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
530 NH2CONHC2H5 Urea, ethyl- c625525  
531 C4H8O2 1,3-Dioxane dioxan13  
532 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
533 C4H8O2 1,4-Dioxane dioxan14  
534 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
535 C4H8OS s-Ethyl thioacetate c625605  
536 C3H8O3 1,2,3-Propanetriol glycerin  
537 C3H8O2S (Methylsulfonyl)ethane c594434  
538 C4H9NO Butanamide c541355  
539 C4H9NO Propanamide, 2-methyl- c563837  
540 C5H10O 2-Butanone, 3-methyl- c563804  
541 C5H10O 2H-Pyran, tetrahydro- c142687  
542 C5H10O 2-Pentanone mpk  
543 C5H10O Cyclopentanol c96413  
544 C5H10O Oxetane, 3,3-dimethyl- c6921353  
545 C5H10O Pentanal pal  
546 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
547 C5H10S 3-Ethylthio-1-propene c5296628  
548 C5H10S Cyclopentanethiol c1679078  
549 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
550 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
551 C4H10O2 1,1-Dimethoxyethane c534156  
552 C4H10O2 1,3-Butanediol budiol13  
553 C4H10O2 1,4-Butanediol budiol14  
554 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
555 C4H10OS Diethyl sulfoxide c70291  
556 C4H10S2 1,4-Butanedithiol budisl14  
557 C4H11NO Diethylhydroxylamine c3710847  
558 C5H12O 1-Butanol, 2-methyl- c137326  
559 C5H12O 1-Butanol, 3-methyl- c123513  
560 C5H12O 1-Pentanol pentanol1  
561 C5H12O 2-Butanol, 3-methyl- c598754  
562 C5H12O 2-Pentanol peol2  
563 C5H12O 3-Pentanol pentan3ol  
564 C5H12O Butane, 1-methoxy- meobu  
565 C5H12O Propane, 1-ethoxy- proet  
566 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
567 C5H12S 1-Butanethiol, 2-methyl- c1878188  
568 C5H12S 1-Butanethiol, 3-methyl- c541311  
569 C5H12S 1-Pentanethiol c110667  
570 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
571 C5H12S 2-Butanethiol, 2-methyl- c1679090  
572 C5H12S 2-Butanethiol, 3-methyl- c2084186  
573 C5H12S Butane, 1-(methylthio)- c628295  
574 C5H12S Ethyl propyl sulfide c4110503  
575 C5H12S Propane, 2-(ethylthio)- c5145993  
576 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
577 CF3CN Acetonitrile, trifluoro- cf3cn  
578 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
579 B2F4 Diboron tetrafluoride b2f4  
580 C2F4 Tetrafluoroethylene c2f4  
581 C2F4+ Tetrafluoroethylene cation c2f4+  
582 C2FCl3 fluorotrichloroethene c2fcl3  
583 C2Cl4 Tetrachloroethylene c2cl4  
584 PF5 Phosphorus pentafluoride pf5  
585 PCl5 Phosphorus pentachloride pcl5  
586 SbCl5 Antimony pentachloride sbcl5  
587 ClF5 chlorinepentafluoride clf5  
588 IF5 pentafluoroiodine if5  
589 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
590 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
591 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
592 C4H8Cl2 1,4-Dichlorobutane c110565  
593 C4H8Cl2 Butane, 1,2-dichloro- c616217  
594 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
595 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
596 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
597 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
598 C5H11Cl Pentane, 1-chloro- pencl1  
599 C6H5CH2 benzyl radical benzyl  
600 C6H5CH3 toluene toluene  
601 C7H8 cycloheptatriene cht  
602 C7H8 Norbornadiene norbor  
603 C7H8 Quadricyclane qucy  
604 C7H12 Norbornane nor  
605 C7H16 2-methylhexane 2mhex  
606 C7H16 3-methylhexane hex3m  
607 C7H16 heptane heptane  
608 C6H7N 2-Methylpyridine mp  
609 C6H5NH2 aniline aniline  
610 C6H13N 2-Methylpiperidine pip2m  
611 N2O5 Dinitrogen pentoxide n2o5  
612 C4H2O3 Maleic Anhydride malan  
613 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
614 C5H4O2 furfural furfural  
615 C6H5O phenoxy radical phenoxy  
616 C5H5NO 2(1H)-Pyridinone c72762006  
617 C5H5NO 2(3H)-Pyridinone c9000048  
618 C5H5NO 2(5H)-Pyridinone c9000037  
619 C5H5NO 2-Pyridinol c109104  
620 C5H5NO 3(2H)-Pyridinone c9000004  
621 C5H5NO 3(4H)-Pyridinone c9000026  
622 C5H5NO 3(6H)-Pyridinone c9000015  
623 C5H5NO 3-Pyridinol c109002  
624 C5H5NO 4(1H)-Pryidinone c9000060  
625 C5H5NO 4(3H)-Pryidinone c9000059  
626 C5H5NO 4-Pyridinol c626642  
627 C6H5OH phenol phenol  
628 C6H6O 2,4-Cyclohexadienone c24599573  
629 C6H5SH Benzenethiol phsh  
630 C4H8O2S Sulfolane sulfolane  
631 CH(C2H3)3 trivinyl methane tvm  
632 C6H10O cyclohexanone chexo  
633 C6H12O hexanal c6h12o  
634 CF3COCl trifluoroacetyl chloride cf3cocl  
635 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
636 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
637 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
638 CCl3CHCl2 pentachloroethane ccl3chcl2  
639 C6H5F Fluorobenzene bzf  
640 C6H5Cl chlorobenzene bzcl  
641 C6H5Br bromobenzene bzbr  
642 C6H5CCH phenylacetylene phac  
643 C6H5CHCH2 Styrene styrene  
644 C8H8 cubane cubane  
645 C8H8 cyclooctatetraene cot  
646 C6H5CH2CH3 Ethylbenzene etbz  
647 CH3C6H4CH3 meta-xylene mxylene  
648 CH3C6H4CH3 paraxylene pxylene  
649 C8H16 cyclooctane cyclooct  
650 C8H18 Octane c8h18  
651 C4O4-- squarate dianion c4o4--  
652 S8 Octasulfur s8  
653 C6H4O2 parabenzoquinone pbq  
654 C4H4N2O2 Uracil uracil  
655 C6H5OCH3 Anisole anisole  
656 C6H12O2 Methyl pivalate c598981  
657 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
658 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
659 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
660 C2F6 hexafluoroethane c2f6  
661 IF7 Iodine heptafluoride if7  
662 C6H4F2 metadifluorobenzene mdfb  
663 C6H4F2 orthodifluorobenzene odfb  
664 C6H4F2 1,4-difluorobenzene pdfb  
665 C9H12 n-propyl benzene prbz  
666 C(CN)4 tetracyanomethane c5n4  
667 C8H7N Indole indole  
668 C6H5NO2 Nitrobenzene c6h5no2  
669 CH3COC6H5 acetophenone acph  
670 C10H16 adamantane adamantane  
671 C3F8 perfluoropropane c3f8  
672 Fe(CO)5 Iron pentacarbonyl ipc  
673 Fe(C5H5)2 ferrocene fecp2  
674 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
675 C12H8 Acenaphthylene acenaph  
676 C12H10 biphenyl biphenyl  
677 C6F6 hexafluorobenzene c6f6  
678 C13H10 Fluorene fluorene  
679 C14H10 Anthracene anth  
680 C14H10 Phenanthrene phenanthrene  
681 C14H14 Bibenzyl bibenzyl  
682 C18H12 Tetracene tetracene  
683 C24H12 Coronene coronene