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List of which calculations are completed at B3LYP /STO-3G

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He+ Helium atom cation 2SKh
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na Sodium atom 2SKh
19 Na- Sodium atom anion 1SKh
20 Na+ Sodium atom cation 1SKh
21 K Potassium atom 2SKh
22 K- Potassium atom anion 1SKh
23 K+ Potassium atom cation 1SKh
24 Cu- Copper atom anion 1SKh
25 Cu+ Copper atom cation 1SKh
26 LiH Lithium Hydride 1ΣC∞v
27 LiH- lithium hydride anion 2ΣC∞v
28 LiH+ lithium hydride cation 2ΣC∞v
29 NaH sodium hydride 1ΣC∞v
30 NaH- sodium hydride anion 2ΣC∞v
31 NaH+ sodium hydride cation 2ΣC∞v
32 KH Potassium hydride 1ΣC∞v
33 KH+ Potassium hydrogen cation 2ΣC∞v
34 CuH Copper monohydride 1ΣC∞v
35 Be Beryllium atom 1SKh
36 Be- Beryllium atom anion 2PKh
37 Be+ Beryllium atom cation 2SKh
38 Mg Magnesium atom 1SKh
39 Mg- Magnesium atom anion 2PKh
40 Mg+ Magnesium atom cation 2SKh
41 Ca Calcium atom 1SKh
42 Ca- Calcium atom anion 2DKh
43 Ca+ Calcium atom cation 2SKh
44 Zn Zinc atom 1SKh
45 BeH beryllium monohydride 2ΣC∞v
46 BeH- berylium monohydride anion 1ΣC∞v
47 BeH+ beryllium monohydride cation 1ΣC∞v
48 MgH magnesium monohydride 2ΣC∞v
49 MgH- magnesium monohydride anion 1ΣC∞v
50 MgH+ magnesium monohydride cation 1ΣC∞v
51 CaH Calcium monohydride 2ΣC∞v
52 CaH+ Calcium monohydride cation 2ΣC∞v
53 TiH Titanium monohydride 4ΦC∞v
54 ZnH Zinc monohydride 2ΣC∞v
55 ZnH+ Zinc, protonated   
56 BeH2 beryllium dihydride 1ΣgD∞h
57 BeH2+ Beryllium dihydride cation 2ΣC∞v
58 BeH2+ Beryllium dihydride cation 2ΣuD∞h
59 BeH2+ Beryllium dihydride cation   
60 MgH2 magnesium dihydride 1ΣgD∞h
61 CaH2 Calcium Hydride 1ΣgD∞h
62 ZnH2 Zinc hydride 1A1C2v
63 B Boron atom 2PKh
64 B Boron atom 4PKh
65 B- Boron atom anion 3PKh
66 B+ Boron atom cation 1SKh
67 Al Aluminum atom 2PKh
68 Al- Aluminum atom anion 3PKh
69 Al+ Aluminum atom cation 1SKh
70 Sc Scandium atom 2DKh
71 Sc+ Scandium cation 3DKh
72 Ga Gallium atom 2P 
73 Ga- Gallium atom anion 3POh
74 Ga+ Gallium atom cation 1S 
75 BH Boron monohydride 1ΣC∞v
76 BH Boron monohydride 3ΠC∞v
77 BH- boron monohydride anion 2ΠC∞v
78 BH- boron monohydride anion 4ΣC∞v
79 BH+ boron monohydride cation 2ΣC∞v
80 AlH aluminum monohydride 1ΣC∞v
81 AlH- aluminum monohydride anion 2ΠC∞v
82 AlH+ aluminum monohydride cation 2ΣC∞v
83 ScH Scandium monohydride 1ΣC∞v
84 ScH+ Scandium monohydride cation 2ΣC∞v
85 GaH Gallium monohydride 1ΣC∞v
86 GaH+ Gallium monohydride cation 2ΣC∞v
87 BH2 boron dihydride 2A1C2v
88 BH2- boron dihydride anion 3B1C2v
89 BH2- boron dihydride anion 1A1C2v
90 BH2+ Boron dihydride cation 1ΣgD∞h
91 AlH2 aluminum dihydride 2A1C2v
92 AlH2- aluminum dihydride anion 1A1C2v
93 AlH2+ aluminum dihydride cation 1ΣgD∞h
94 BH3 boron trihydride 1A1'D3h
95 BH3- boron trihydride anion 2A2"D3h
96 BH3+ boron trihydride cation 2E'D3h
97 BH3+ boron trihydride cation 2B2C2v
98 BH3+ boron trihydride cation  C2v
99 AlH3 aluminum trihydride 1A1'D3h
100 AlH3- aluminum trihydride anion 2A2"D3h
101 AlH3- aluminum trihydride anion  C3v
102 AlH3+ aluminum trihydride cation 2ED3h
103 AlH3+ aluminum trihydride cation 2A1C2v
104 ScH3 Scandium trihydride 1A1'D3h
105 ScH3 Scandium trihydride 1A1C3v
106 GaH3 Gallium trihydride 1A1'D3h
107 BH4 borohydride 2B2C2v
108 BH4 borohydride 2B2D2d
109 BH4- borohydride anion 1A1Td
110 AlH4- Aluminum tetrahydride anion 1A1Td
111 C Carbon atom 3P0Kh
112 C Carbon atom 3P1Kh
113 C- Carbon atom anion 4SKh
114 C- Carbon atom anion 2DKh
115 C+ Carbon atom cation 2PKh
116 Si Silicon atom 3PKh
117 Si Silicon atom 1SKh
118 Si- Silicon atom anion 4SKh
119 Si+ Silicon atom cation 2PKh
120 Ti Titanium atom 3FKh
121 Ge Germanium atom 3PKh
122 Ge- Germanium anion 4SKh
123 Ge+ Germanium cation 2PKh
124 Sn Tin atom   
125 Sn+ Tin cation   
126 CH Methylidyne 2Π1/2C∞v
127 CH Methylidyne 4Σ-C∞v
128 CH- methylidyne anion 3ΣC∞v
129 CH+ Methylidyne cation 1ΣC∞v
130 SiH Silylidyne 2ΠC∞v
131 SiH- silicon monohydride anion 3ΣC∞v
132 SiH+ silicon monohydride cation 1ΣC∞v
133 GeH germylidene 2ΠC∞v
134 GeH+ Germaniun monohyrdide cation 1ΣC∞v
135 CH2 Methylene 3B1C2v
136 CH2 Methylene 3ΣGD∞h
137 CH2 Methylene 1A1C2v
138 CH2- methylene anion 2B1C2v
139 CH2+ methylene cation 2A1C2v
140 CH2+ methylene cation 2ΠD∞h
141 SiH2 silicon dihydride 1A1C2v
142 SiH2 silicon dihydride 3B1C2v
143 SiH2- silicon dihydride anion 2B1C2v
144 SiH2+ silicon dihydride cation 2A1C2v
145 GeH2 germylene 1A1C2v
146 GeH2- germylene anion 2B1C2v
147 CH3 Methyl radical 2A1D3h
148 CH3- methyl anion 1A1C3v
149 CH3+ methyl cation 1A1'D3h
150 SiH3 Silyl radical 2A1C3v
151 SiH3- Silyl anion 1A1C3v
152 SiH3+ Silyl cation 1A1'D3h
153 GeH3 Germyl radical 2A1C3v
154 GeH3+ germyl cation 1A1'D3h
155 CD4 methane-d4 1A1Td
156 CH2D2 methane-d2 1A1C2v
157 CH3D methane-d 1A1C3v
158 CH4 Methane 1A1Td
159 CH4- Methane anion 2A1Td
160 CH4+ Methane cation 2B1C2v
161 CH4+ Methane cation 2T2Td
162 CH4+ Methane cation 2B2D2d
163 CHD3 methane-d3 1A1C3v
164 SiH2D2 silane-d2   
165 SiH4 Silane 1A1Td
166 GeH4 Germane 1A1Td
167 SnH4 Stannane   
168 SiH5+ Silane, protonated   
169 N Nitrogen atom 4SKh
170 N- Nitrogen atom anion 3SKh
171 N+ Nitrogen atom cation 3PKh
172 P Phosphorus atom 4SKh
173 P- Phosphorus atom anion 3PKh
174 P+ Phosphorus atom cation 3PKh
175 V Vanadium atom 4FKh
176 V+ Vanadium atom cation 5DKh
177 As Arsenic atomic 4SKh
178 As- Arsenic anion 3PKh
179 As+ Arsenic cation 3PKh
180 Sb Antimony atom   
181 NH Imidogen 3Σ-C∞v
182 NH Imidogen 1Σ+C∞v
183 NH- Imidogen anion 2ΠC∞v
184 NH+ imidogen cation 2ΠC∞v
185 PH phosphorus monohydride 3Σ-C∞v
186 PH phosphorus monohydride 1ΔC∞v
187 PH- phosphorus monohydride anion 2ΠC∞v
188 PH+ phosphorus monohydride cation 2ΠC∞v
189 AsH Arsenic monohydride 3ΣC∞v
190 AsH Arsenic monohydride 1ΣC∞v
191 AsH+ Arsenic monohydride cation 2ΠC∞v
192 SbH Antimony monohydride   
193 ND2 Amidogen-d2 2B1C2v
194 NH2 Amino radical 2B1C2v
195 NH2- amino anion 1A1C2v
196 NH2+ Amino cation 3B1C2v
197 NH2+ Amino cation 1A1C2v
198 PH2 Phosphino radical 2B1C2v
199 PH2- Phosphino anion 1A1C2v
200 PH2+ Phosphino cation 1A1C2v
201 AsH2 Arsenic dihydride 2A1C2v
202 AsH2+ Arsenic dihydride cation 1A1C2v
203 ND3 Ammonia-d3 1A1C3v
204 NH3 Ammonia 1A1C3v
205 NH3- Ammonia anion 2A1C3v
206 NH3+ ammonia cation 2A2"D3h
207 PH3 Phosphine 1A1C3v
208 PH3+ Phosphine cation 2A1C3v
209 AsH3 Arsine 1A1C3v
210 AsH3+ Arsine cation 2A1C3v
211 SbH3 Stibine   
212 AsH4+ Arsonium   
213 NH4 Ammonium radical   
214 NH4+ ammonium cation 1A1Td
215 PH4 Phosphoranyl radical   
216 PH4+ phosphonium cation   
217 O Oxygen atom 3SKh
218 O- Oxygen atom anion 2PKh
219 O+ Oxygen atom cation 4SKh
220 S Sulfur atom 3PKh
221 S Sulfur atom   
222 S- Sulfur atom anion 2PKh
223 S+ Sulfur atom cation 4SKh
224 Se Selenium atom 3PKh
225 Se- Selenium atom anion 2PKh
226 Se+ Selenium atom cation 4SKh
227 Te Tellurium atom   
228 Te+ Tellurium atom cation   
229 DO Hydroxyl-d 2ΠC∞v
230 OH Hydroxyl radical 2ΠC∞v
231 OH- hydroxide anion 1ΣC∞v
232 OH+ hydoxyl cation 3ΣC∞v
233 OH+ hydoxyl cation 1ΣC∞v
234 DS Mercapto-d 2ΠC∞v
235 HS Mercapto radical 2ΠC∞v
236 HS- mercapto anion 1ΣC∞v
237 HS+ sulfur monohydride cation 3ΣC∞v
238 CrH Chromium hydride 6ΣC∞v
239 CrH+ Chromium hydride cation 5ΣC∞v
240 HSe Selenium monohydride 2ΠC∞v
241 HSe- selenium monohydride anion 1ΣC∞v
242 HSe+ selenium monohydride cation 3ΣC∞v
243 HSe+ selenium monohydride cation 1ΣC∞v
244 TeH Telluryl radical   
245 D2O Deuterium oxide 1A1C2v
246 H2O Water 1A1C2v
247 H2O- water anion 2A1C2v
248 H2O- water anion 2A'Cs
249 H2O+ water cation 2B1C2v
250 HDO Water-d1 1A1C2v
251 D2S Hydrogen sulfide-d2 1A1C2v
252 H2S Hydrogen sulfide 1A1C2v
253 H2S- Hydrogen sulfide anion 2A'Cs
254 H2S+ Hydrogen sulfide cation 2B1C2v
255 H2Se Hydrogen selenide 1A1C2v
256 H2Se+ Hydrogen selenide cation 2B1C2v
257 H2Te Hydrogen Telluride   
258 H3O+ hydronium cation 1A1C3v
259 H3S+ Sulfonium cation 1A1C3v
260 H3Se+ Hydrogen Selenide, protonated 1A1C3v
261 F Fluorine atom 2PKh
262 F- Fluorine atom anion 1SKh
263 F+ Fluorine atom cation 3SKh
264 F+ Fluorine atom cation 1DKh
265 Cl Chlorine atom 2PKh
266 Cl- Chlorine atom anion 1SKh
267 Cl+ Chlorine atom cation 3PKh
268 Cl+ Chlorine atom cation 1DKh
269 Br- Bromine atom anion 1SKh
270 Br+ Bromine atom cation 3PKh
271 I- Iodine atom anion 1SKh
272 I+ Iodine atom cation 3PKh
273 DF Hydrofluoric acid-d 1ΣC∞v
274 HF Hydrogen fluoride 1ΣC∞v
275 HF- hydrogen fluoride anion 2ΣC∞v
276 HF+ hydrogen fluoride cation 2ΠC∞v
277 DCl Hydrochloric acid-d 1ΣC∞v
278 HCl Hydrogen chloride 1ΣC∞v
279 HCl- hydrogen chloride anion 2ΣC∞v
280 HCl+ hydrogen chloride cation 2ΠC∞v
281 HBr hydrogen bromide 1ΣC∞v
282 HBr- hydrogen bromide anion 2ΣC∞v
283 HBr+ hydrogen bromide cation 2ΠC∞v
284 H2F+ dihydrogen fluoride cation 1A1C2v
285 H2Cl+ dihydrogen monochloride cation 1A1C2v
286 H2Br+ protonated hydrogen bromide 2A1C2v
287 Ne Neon atom 1SKh
288 Ne+ Neon atom cation 2PKh
289 Ar Argon atom 1SKh
290 Ar+ Argon atom cation 2PKh
291 Kr Krypton atom 1SKh
292 Kr+ Krypton cation 2PKh
293 Xe Xenon atom 1SKh
294 HeLi+ Helium Lithium cation   
295 NeH neon hydrogen 2ΣC∞v
296 NeH+ neon hydrogen cation 1ΣC∞v
297 ArH+ Argon hydride cation 1ΣC∞v
298 KrH+ Protonated Krypton 1ΣC∞v
299 XeH+ Xenon, protonated 1ΣC∞v
300 H2Ar H2 Ar dimer 1ΣC∞v
301 Li2 Lithium diatomic 1ΣgD∞v
302 Li2- lithium diatomic anion 2ΣuD∞h
303 Li2+ lithium diatomic cation 2ΣgD∞h
304 NaLi lithium sodium 1ΣC∞v
305 NaLi- lithium sodium anion 2ΣC∞v
306 NaLi+ lithium sodium cation 2ΣC∞v
307 LiK Lithium Potassium 1ΣC∞v
308 Na2 Sodium diatomic 1ΣgD∞h
309 Na2- sodium diatomic anion 2ΣuD∞h
310 Na2+ sodium diatomic cation 2ΣgD∞h
311 NaK Sodium Potassium 1ΣC∞v
312 NaK+ Sodium Potassium diatomic cation 1
313 K2 Potassium diatomic 1ΣgD∞h
314 LiBe Lithium Beryllium 2ΣC∞v
315 LiMg Lithium magnesium 2ΣC∞v
316 NaBe Sodium Beryllium 2ΣC∞v
317 NaMg Sodium Magnesium 2ΣC∞v
318 Be2 Beryllium diatomic 1ΣgD∞h
319 Be2 Beryllium diatomic 3ΠgD∞h
320 Be2- Beryllium diatomic anion 2ΠuD∞h
321 Be2+ Beryllium diatomic cation 2ΣuD∞h
322 BeMg Beryllium Magnesium 1ΣC∞v
323 Mg2 Magnesium diatomic 1ΣgD∞h
324 Mg2+ magnesium diatomic cation 2ΣuD∞h
325 Ca2 Calcium diatomic 1ΣGD∞h
326 LiB Lithium boride 3ΠC∞v
327 LiAl Lithium Aluminum   
328 NaAl Sodium aluminum 1ΣC∞v
329 BeB Beryllium monoboride 2ΠC∞v
330 B2 Boron diatomic 3ΣgD∞h
331 B2 Boron diatomic 1ΣgD∞h
332 B2 Boron diatomic 5ΣuD∞h
333 B2- Boron diatomic anion 4ΣgD∞h
334 B2+ Boron diatomic cation 2ΠD∞h
335 BAl Boron Aluminum 3ΣC∞v
336 Al2 Aluminum diatomic 3ΣgD∞h
337 Al2 Aluminum diatomic 1ΣgD∞h
338 Al2- aluminum diatomic anion 4ΣgD∞h
339 Al2+ aluminum diatomic cation 2ΣgD∞h
340 BGa Boron Gallium 3ΣC∞v
341 AlGa Aluminum Gallium 3ΣC∞v
342 AlGa Aluminum Gallium 1ΣC∞v
343 Ga2 Gallium diatomic 3Piu 
344 HBBH Diborane(2) 3ΣGD∞h
345 LiBH4 Lithium borohydride 1A1C3v
346 B2H4 Diborane(4) D2d 1A1D2d
347 HBHHBH Diborane(4) C2V 1A1C2v
348 B2H6 Diborane 1AgD2h
349 B2H6+ Diborane cation   
350 Al2H6 dialane 1AGD2h
351 Ga2H6 digallane 1AGD2h
352 LiC Lithium Carbide 4ΣC∞v
353 BeC Beryllium Carbide 3Σ-C∞v
354 BeC Beryllium Carbide   
355 CaC Calcium monocarbide   
356 BC boron monocarbide 4Σ-C∞v
357 BC boron monocarbide 2ΠC∞v
358 BC- boron monocarbide anion 3ΠuC∞v
359 BC- boron monocarbide anion 1Σg+C∞v
360 BC+ boron monocarbide cation 3ΣC∞v
361 BC+ boron monocarbide cation 1ΣC∞v
362 AlC Aluminum carbide 4ΣC∞v
363 BSi Boron silicide 4ΣC∞v
364 BSi Boron silicide 2ΣC∞v
365 C2 Carbon diatomic 1Σg+D∞h
366 C2 Carbon diatomic 3ΠuD∞h
367 C2- carbon diatomic anion 2ΣgD∞h
368 C2+ carbon diatomic cation 4ΣgD∞h
369 C2+ carbon diatomic cation 2ΠD∞h
370 SiC silicon monocarbide 3ΣC∞v
371 SiC silicon monocarbide 1ΣC∞v
372 SiC- silicon monocarbide anion 2ΣgC∞v
373 SiC+ silicon monocarbide cation 2ΠC∞v
374 Si2 Silicon diatomic 3ΣgD∞h
375 Si2 Silicon diatomic 1ΣgD∞h
376 Si2- silcon diatomic anion 2ΣgD∞h
377 Si2+ silcon diatomic cation 2ΠD∞h
378 GeC Germanium monocarbide 1ΣC∞v
379 GeC Germanium monocarbide   
380 SiGe Silicon Germanium   
381 Ge2 Germanium diatomic 3ΣgD∞h
382 Ge2 Germanium diatomic 1ΣGD∞h
383 C2H Ethynyl radical 2ΣC∞v
384 C2H- Ethynyl anion 1ΣC∞v
385 C2H+ Ethynyl cation 3ΠC∞v
386 C2H+ Ethynyl cation 1ΣC∞v
387 ZnCH2 Zinc methylene 3B1C2v
388 ZnCH2 Zinc methylene 1A1C2v
389 ZnCH2 Zinc methylene 1A'Cs
390 C2H2 Acetylene 1ΣgD∞h
391 C2H2+ acetylene cation 2ΠuD∞h
392 C2H2+ acetylene cation   
393 CCH2 vinylidene 1A1C2v
394 CCH2 vinylidene 3B2C2v
395 H2CC- vinylidene anion   
396 HCCH- acetylene anion   
397 HCCH- acetylene anion   
398 Si2H2 disilyne   
399 Si2H2 disilyne   
400 Si2H2 disilyne   
401 Si2H2 disilyne   
402 CH3Li methyl lithium 1A1C3v
403 CH2BH methyleneborane 1A1C2v
404 C2H3 vinyl 2A'Cs
405 C2H3- vinyl anion 1A'Cs
406 C2H3+ vinyl cation 1A1C2V bridging H
407 C2H3+ vinyl cation 1A1C2V HCCH2
408 C2H4 Ethylene 1AgD2h
409 C2H4- Ethylene anion 2B2gD2h
410 C2H4- Ethylene anion 2AgC2h
411 C2H4+ Ethylene cation 2B3uD2h
412 C2H4+ Ethylene cation 2B3D2
413 CH3CH methylmethylene 3A"Cs
414 CH2SiH2 silaethylene 1A1C2v
415 Si2H4 Disilene   
416 Si2H4 Disilene   
417 Si2H4 Disilene   
418 CH3BH2 methylborane 1A'Cs
419 C2H5 Ethyl radical 2A'Cs
420 C2H5- Ethyl anion 1A'Cs
421 C2H5+ Ethyl cation 1A1C2v
422 C2H6 Ethane 1A1gD3d
423 C2H6 Ethane 1A1'D3h
424 C2H6+ ethane cation 2BgC2h
425 C2H6+ ethane cation 2AgCi
426 CH3SiH3 methyl silane 1A1C3
427 Si2H6 disilane 1EuD3d
428 GeH3CH3 methyl germane 1A1C3v
429 C2H7+ Ethane, protonated 1AC2
430 LiN Lithium Nitride 3ΣC∞v
431 LiN Lithium Nitride 1ΣC∞v
432 LiN+ Lithium Nitride cation 4ΣC∞v
433 LiP Lithium monophosphide   
434 LiP Lithium monophosphide   
435 BeN Beryllium mononitride 4ΣC∞v
436 BeN Beryllium mononitride 2ΠC∞v
437 BeN- Beryllium mononitride anion 1ΣC∞v
438 BeN+ Beryllium mononitride cation 3ΣC∞v
439 BeN+ Beryllium mononitride cation 1ΣC∞v
440 MgN Magnesium Nitride   
441 MgN Magnesium Nitride   
442 BN- boron nitride anion 2ΣC∞v
443 AlN- aluminum mononitride anion 2ΣC∞v
444 AlN+ aluminum mononitride cation 2ΠC∞v
445 BP Boron monophosphide 3ΠC∞v
446 BP Boron monophosphide 1ΣC∞v
447 AlP Aluminum monophosphide 3ΣC∞v
448 AlP Aluminum monophosphide 3ΠC∞v
449 AlP Aluminum monophosphide 1ΣC∞v
450 GaN Gallium mononitride 3ΠC∞v
451 GaN Gallium mononitride 1ΣC∞v
452 GaP Gallium monophosphide 3ΣC∞v
453 GaP Gallium monophosphide 1ΣC∞v
454 GaAs Gallium arsenide 3Π 
455 GaAs Gallium arsenide 1Σ 
456 BN boron nitride 3ΠC∞v
457 BN boron nitride 1ΣC∞v
458 BN+ boron nitride cation 2ΠC∞v
459 AlN Aluminum nitride 3ΠiC∞v
460 AlN Aluminum nitride 1ΣC∞v
461 CN Cyano radical 2ΣC∞v
462 CN- cyanide anion 1ΣC∞v
463 CN+ Cyano cation 1ΣC∞v
464 CP Carbon monophosphide 2ΣC∞v
465 CP- carbon monophosphide anion 1ΣC∞v
466 CP+ carbon monophosphide cation 3ΣC∞v
467 CP+ carbon monophosphide cation 1ΣC∞v
468 SiN Silicon nitride 2ΣC∞v
469 SiN- silicon mononitride anion 1ΣC∞v
470 SiN+ silicon mononitride cation 3ΠC∞v
471 SiP Silicon monophosphide 2ΠC∞v
472 SiP- Silicon monophosphide anion 1ΣC∞v
473 SiP+ Silicon monophosphide cation 3ΣC∞v
474 SiP+ Silicon monophosphide cation 1ΣC∞v
475 N2 Nitrogen diatomic 1ΣgD∞h
476 N2 Nitrogen diatomic   
477 N2- nitrogen diatomic anion 2ΠgD∞h
478 N2+ diatomic nitrogen cation 2ΣgD∞h
479 PN Phosphorus mononitride 1ΣC∞v
480 PN- phosphorus nitride anion 2ΠC∞v
481 PN+ phosphorus nitride cation 2ΠC∞v
482 P2 Phosphorus diatomic 1ΣgD∞h
483 P2- phosphorus diatomic anion 2ΠgD∞h
484 P2+ phosphorus diatomic cation 2ΠUD∞h
485 AsN Arsenic mononitride 1ΣC∞v
486 AsP Arsenic monophosphide 1ΣC∞v
487 As2 Arsenic diatomic 1ΣgD∞h
488 HNB hydrogen nitrogen boron 2ΣC∞v
489 HNC hydrogen isocyanide 1ΣC∞v
490 HCN Hydrogen cyanide 1ΣC∞v
491 HCN- Hydrogen cyanide anion 2A'Cs
492 HCN+ hydrogen cyanide cation 2ΠC∞v
493 HNC+ hydrogen isocyanide cation   
494 HCP Phosphaethyne 1ΣC∞v
495 HCP+ Phosphaethyne cation   
496 NNH Dinitrogen monohydride 2A'Cs
497 NNH+ Dinitrogen monohydride cation 1ΣC∞v
498 HPO Hydrogen phosphorus oxide 1A'Cs
499 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
500 LiNH2 lithium amide   
501 HBNH Boranimine 1ΣC∞v
502 CNH2 Aminomethylidyne radical 2B2C2v
503 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
504 H2CN Dihydrogen cyanide radical 2B2C2v
505 H2CN+ hydrocyanonium cation 1A1C2v
506 HCNH methyleneazane 2A'CS cis
507 HCNH methyleneazane 2A'CS trans
508 HCNH+ N-protonated HCN 1ΣC∞v
509 H2NN Isodiazene   
510 N2H2 (E)-diazene 1AgC2h
511 N2H2 (Z)-Diazene 1A1C2v
512 N2H2+ trans-diazene cation 2AGC2h
513 CH2NH Methanimine 1A'Cs
514 CH2NH+ Methanimine cation   
515 CHNH2 aminomethylene   
516 CHNH2+ Aminocarbene cation   
517 CH2PH Phosphaethene 1A'Cs
518 BH2NH2 Boranamine   
519 CH2NH2+ methyleneamine cation 1A1C2v
520 N2H4 Hydrazine 1AC2
521 N2H4+ hydrazine cation 2AGC2h
522 P2H4 Diphosphine 1AC2
523 CH3NH2 methyl amine 1A'Cs
524 CH3NH2+ methyl amine cation 2A'Cs
525 CH3PH2 Methyl phosphine 1A'Cs
526 SiH3NH2 Silane, amino   
527 N2H5+ protonated hydrazine 1A'Cs
528 BH3PH3 borane phosphine   
529 BH3NH3 borane ammonia 1A1C3v
530 CH3NH3 methyl ammonium radical 2A1C3v
531 CH3NH3+ protonated methylamine 1A1C3v
532 CH3PH3+ methyl phosphine, protonated 1A1C3v
533 NH3NH3 Ammonia Dimer 1AgC2h
534 NH3NH3 Ammonia Dimer 1A'Cs
535 N2H7+ ammonia ammonium dimer   
536 LiO lithium oxide 2ΣC∞v
537 LiO- lithium oxide anion 1ΣC∞v
538 LiO- lithium oxide anion 3ΣC∞v
539 LiO+ lithium oxide cation 3ΣC∞v
540 LiO+ lithium oxide cation 1ΣC∞v
541 LiS Lithium monosulfide 2ΠC∞v
542 LiS+ Lithium sulfide cation 3ΣC∞v
543 NaO sodium monoxide 2ΣC∞v
544 NaO- sodium oxide anion 1ΣC∞v
545 KO Potassium monoxide 2ΣC∞v
546 KO+ Potassium monoxide cation 3ΣC∞v
547 NaS Sodium sulfide 2ΠC∞v
548 CuO Copper Monoxide 2ΠC∞v
549 LiSe Lithium monoselenide   
550 BeO beryllium oxide 1ΣC∞v
551 BeO- Beryllium monoxide anion 2ΣC∞v
552 BeO+ Beryllium monoxide cation 2ΠC∞v
553 BeS beryllium sulfide 1ΣC∞v
554 MgO magnesium oxide 1Σ+C∞v
555 MgO- magnesium oxide anion 2ΣC∞v
556 MgO+ magnesium oxide cation 2ΠC∞v
557 CaO Calcium monoxide 1ΣC∞v
558 MgS magnesium sulfide 1ΣC∞v
559 MgS- magnesium sulfide anion 2ΣC∞v
560 MgS+ magnesium sulfide cation 2ΠC∞v
561 CaS Calcium sulfide 1ΣC∞v
562 ZnO zinc monoxide 1ΣC∞v
563 ZnS Zinc sulfide 1Σ+C∞v
564 BeS- Beryllium monosulfide anion 2ΣC∞v
565 BeS+ Beryllium monosulfide cation 2ΠC∞v
566 BO boron monoxide 2ΣC∞v
567 BO- boron monoxide anion 1ΣC∞v
568 AlO Aluminum monoxide 2ΣC∞v
569 AlO- Aluminum monoxide anion 1ΣC∞v
570 AlO+ aluminum monoxide cation 1ΣC∞v
571 BS boron sulfide 2ΣC∞v
572 BS- boron monosulfide anion 1ΣC∞v
573 BS+ boron monosulfide cation 1ΣC∞v
574 AlS Aluminum sulfide 2ΣC∞v
575 AlS- aluminum monosulfide anion 1ΣC∞v
576 AlS+ aluminum monosulfide cation 1ΣC∞v
577 ScO Scandium monoxide 2ΣC∞v
578 GaO Gallium monoxide 2ΣC∞v
579 GaS Gallium monosulfide   
580 BO+ boron monoxide cation 1ΣC∞v
581 CO Carbon monoxide 1ΣC∞v
582 CO Carbon monoxide 3ΠC∞v
583 CO- carbon monoxide anion 2ΠC∞v
584 CO+ carbon monoxide cation 2ΣC∞v
585 CS carbon monosulfide 1ΣC∞v
586 CS- carbon monosulfide anion 2ΠC∞v
587 CS+ carbon monosulfide cation 2ΣC∞v
588 SiO Silicon monoxide 1ΣC∞v
589 SiO- silicon monoxide anion 2ΠC∞v
590 SiO+ silicon monoxide cation 2ΣC∞v
591 SiS silicon monosulfide 1ΣC∞v
592 SiS- silicon monosulfide anion 2ΠC∞v
593 SiS+ silicon monosulfide cation 2ΣC∞v
594 TiO Titanium monoxide 3ΔC∞v
595 CSe Carbon monoselenide 1ΣC∞v
596 CSe- Carbon monoselenide anion 2ΠC∞v
597 CSe+ Carbon monoselenide cation 2ΣC∞v
598 GeO Germanium monoxide 1ΣC∞v
599 GeO+ Germanium monoxide cation 2ΣC∞v
600 GeS Germanium monosulfide 1ΣC∞v
601 SiSe Silicon Monoselenide   
602 SiSe+ Silicon Monoselenide cation   
603 GeSe Germanium monoselenide   
604 NO Nitric oxide 2ΠC∞v
605 NO- nitric oxide anion 3ΣC∞v
606 NO- nitric oxide anion 1ΔC∞v
607 NO+ nitric oxide cation 1ΣC∞v
608 NS Mononitrogen monosulfide 2ΠC∞v
609 NS- nitrogen sulfide anion 3ΣC∞v
610 NS- nitrogen sulfide anion 1ΣC∞v
611 NS+ nitrogen sulfide cation 1ΣC∞v
612 PO Phosphorus monoxide 2ΠC∞v
613 PO- phosphorus monoxide anion 3ΣC∞v
614 PO+ phosphorus monoxide cation 1ΣC∞v
615 PS phosphorus sulfide 2ΣC∞v
616 PS- phosphorus monosulfide anion 3ΣC∞v
617 PS- phosphorus monosulfide anion 1ΣC∞v
618 PS+ phosphorus monosulfide cation 1ΣC∞v
619 VO Vanadium monoxide 4Σ- 
620 AsO Arsenic monoxide 2ΠC∞v
621 NSe Nitrogen monoselenide 2ΠC∞v
622 AsS Arsenic monosulfide 2ΠC∞v
623 PSe Phosphorus monoselenide 2ΠC∞v
624 AsSe Arsenic monoselenide 2ΠC∞v
625 O2 Oxygen diatomic 3ΣgD∞h
626 O2 Oxygen diatomic 1ΔgD∞h
627 O2- oxygen diatomic anion 2ΠD∞h
628 O2-- dioxygen dianion   
629 O2+ diatomic oxygen cation 2ΠgD∞h
630 SO Sulfur monoxide 3ΣC∞v
631 SO Sulfur monoxide 1ΣC∞v
632 SO- sulfur monoxide anion 2ΠC∞v
633 SO+ sulfur monoxide cation 2ΠC∞v
634 S2 Sulfur diatomic 3ΣgD∞h
635 S2 Sulfur diatomic 1ΣD∞h
636 S2- sulfur diatomic anion 2ΠD∞h
637 S2+ sulfur diatomic cation 2ΠD∞h
638 SeO Selenium monoxide 3ΣC∞v
639 SeO Selenium monoxide 1?C∞v
640 SeO- selenium monoxide anion 2ΠC∞v
641 SeO+ selenium monoxide cation 2ΠC∞v
642 SeS Selenium monosulfide 3ΣC∞v
643 SeS- selenium monosulfide anion 2ΠC∞v
644 SeS+ selenium monosulfide cation 2ΠC∞v
645 TeO Tellurium monoxide   
646 Se2 Selenium diatomic 3ΣgD∞h
647 Se2 Selenium diatomic 1Σg+D∞h
648 Se2- selenium diatomic anion 2ΠD∞h
649 Se2+ selenium diatomic cation 2ΠgD∞h
650 Te2 Tellurium diatomic   
651 LiOH lithium hydroxide 1ΣC∞v
652 NaOH sodium hydroxide 1ΣC∞v
653 KOH Potassium hydroxide 1ΣC∞v
654 BeOH beryllium monohydroxide 2A'Cs
655 BeOH beryllium monohydroxide 2ΣC∞v
656 MgOH magnesium hydroxide 2A'Cs
657 HBO Boron hydride oxide 1ΣC∞v
658 HBS hydrogen boron sulfide 1ΣC∞v
659 COH Hydroxymethylidyne   
660 COH+ Carbon Monoxide, protonated 1ΣC∞v
661 HCO Formyl radical 2A'Cs
662 HCO- formyl anion 1A'Cs
663 HCO+ Formyl cation 1ΣC∞v
664 HCS Thioformyl radical 2A'Cs
665 HCS- Thioformyl anion 1A'Cs
666 HCS+ Thioformyl cation 1ΣC∞v
667 HNO Nitrosyl hydride 1A'Cs
668 HNO- Nitrosyl hydride anion 2A"Cs
669 HNO+ Nitrosyl hydride cation 2A'Cs
670 NOH Hydroxyimidogen 3A"Cs
671 NOH+ O-protonated nitric oxide 2A'Cs
672 HNS Sulfur imide 1A'Cs
673 HNS- Sulfur imide anion 2ACs
674 HO2 Hydroperoxy radical 2A"Cs
675 HO2- Hydroperoxy anion 1A'Cs
676 HO2+ Hydroperoxy cation 3A"Cs
677 HO2+ Hydroperoxy cation 1A'Cs
678 HSO+ Sulfur Monoxide, S-protonated   
679 SOH Sulfur Hydroxide   
680 SOH+ Sulfur Monoxide, protonated   
681 HS2 Thiosulfeno radical 2A"Cs
682 H2CO Formaldehyde 1A1C2v
683 H2CO- formaldehyde anion 2A'Cs
684 H2CO- formaldehyde anion   
685 H2CO+ formaldehyde cation 2B2C2v
686 HOCH hydroxycarbene 1A'CS trans
687 HOCH hydroxycarbene 1A'CS cis
688 H2CS Thioformaldehyde 1A1C2v
689 H2CS- thioformaldehyde anion   
690 H2CS- thioformaldehyde anion   
691 H2CS+ thioformaldehyde cation 2B2C2v
692 H2CSe Selenoformaldehyde   
693 H2NO nitroxide 2B1C2v
694 H2NO nitroxide 2A'Cs
695 H2O2 Hydrogen peroxide 1AC2
696 H2O2 Hydrogen peroxide 1AgC2h
697 H2O2+ Hydrogen peroxide cation 2BgC2h
698 H2O2+ Hydrogen peroxide cation 2A1C2v
699 H2OO water oxide   
700 HOSH hydrogen thioperoxide   
701 H2S2 Disulfane 1AC2
702 H2S2+ hydrogen disulfide cation 2BgC2h
703 H2Se2 hydrogen diselenide   
704 CH2OH Hydroxymethyl radical 2AC1
705 CH2OH+ hydroxymethyl cation 1A'Cs
706 CH3O Methoxy radical 2A'C1
707 CH3O- methoxy anion 1A1C3v
708 CH3O+ Methoxy cation 3A1C3v
709 CH3S thiomethoxy 2A'C3v
710 H2CSH+ Thioformaldehyde, protonated 1A'Cs
711 NH2OH hydroxylamine 1A'Cs
712 NH2OH+ Hydroxylamine cation   
713 NH3O Ammonia Oxide 1A1C3v
714 H2POH Phosphinous acid 1A1'CS trans
715 H2POH Phosphinous acid 1A1'CS cis
716 H3PO Phosphine oxide 1A1C3v
717 NH2SH Thiohydroxylamine   
718 NH2SH Thiohydroxylamine   
719 NH3S sulfidoazane   
720 H3O2+ hydrogen peroxide, protonated 1A'Cs
721 CH3OH Methyl alcohol 1A'Cs
722 CH3OH- Methyl alcohol anion 2A'Cs
723 CH3OH- Methyl alcohol anion 2A'CS eclipsed
724 CH3OH+ Methyl alcohol cation 2A"Cs
725 CH3OH+ Methyl alcohol cation 2AC1
726 CH3SH Methanethiol 1A'Cs
727 CH3SH+ Methanethiol cation 2A"Cs
728 SiH3OH silanol   
729 CH3SeH Methane selenol 1A'Cs
730 NH2OH2+ protonated hydroxylamine   
731 NH3OH+ N-protonated hydroxylamine   
732 H2OH2O water dimer 1A'Cs
733 CH3OH2+ Methanol, protonated 1A'Cs
734 CH3SH2+ protonated methylsulfide 1A'Cs
735 H5O2+ Dihydroxonium ion 1AC2
736 LiF lithium fluoride 1ΣC∞v
737 LiCl lithium chloride 1ΣC∞v
738 LiCl- lithium chloride anion 2ΣC∞v
739 LiCl+ lithium chloride cation 2ΠC∞v
740 NaF sodium fluoride 1ΣC∞v
741 NaF- sodium fluoride anion 2ΣC∞v
742 NaF+ sodium fluoride cation 2ΣC∞v
743 NaCl Sodium Chloride 1ΣC∞v
744 NaCl- sodium chloride anion 2ΣC∞v
745 NaCl+ sodium chloride cation 2ΠC∞v
746 CuF Copper monofluoride 1ΣC∞v
747 LiBr Lithium Bromide 1ΣC∞v
748 LiBr- lithium bromide anion 2ΣC∞v
749 LiBr+ lithium bromide cation 2ΠC∞v
750 CuCl Copper monochloride 1ΣC∞v
751 NaBr Sodium Bromide 1ΣC∞v
752 NaBr- sodium bromide anion 2ΣC∞v
753 NaBr+ sodium bromide cation 2ΠC∞v
754 LiI Lithium Iodide   
755 NaI Sodium Iodide   
756 LiF- lithium fluoride anion 2ΣC∞v
757 LiF+ lithium fluoride cation 2ΠC∞v
758 BeF Beryllium monofluoride 2ΣC∞v
759 BeF- Beryllium monofluoride anion 1ΣC∞v
760 BeF+ Beryllium monofluoride cation 1ΣC∞v
761 BeCl beryllium monochloride 2ΣC∞v
762 MgF Magnesium monofluoride 2ΣC∞v
763 MgF- magnesium fluoride anion 1ΣC∞v
764 MgF+ magnesium fluoride cation 1ΣC∞v
765 MgCl magnesium monochloride 2ΣC∞v
766 MgCl- magnesium monochloride anion 1ΣC∞v
767 MgCl+ magnesium monochloride cation 1ΣC∞v
768 TiCl Titanium Monochloride 4ΣC∞v
769 ZnF Zinc monofluoride 2ΣC∞v
770 ZnCl Zinc monochloride 2ΣC∞v
771 CaBr Calcium monobromide   
772 BeCl- beryllium monochloride anion 1ΣC∞v
773 BeCl+ beryllium monochloride cation 1ΣC∞v
774 BF Boron monofluoride 1ΣC∞v
775 BF- Boron monofluoride anion 2ΠC∞v
776 BF+ Boron monofluoride cation 2ΣC∞v
777 AlF Aluminum monofluoride 1Σ+C∞v
778 AlF- Aluminum monofluoride anion 2ΠC∞v
779 AlF+ Aluminum monofluoride cation 2ΣC∞v
780 BCl boron monochloride 1ΣC∞v
781 BCl- boron monochloride anion 2ΠC∞v
782 BCl+ boron monochloride cation 2ΣC∞v
783 AlCl Aluminum monochloride 1ΣC∞v
784 AlCl- aluminum monochloride anion 2ΠC∞v
785 AlCl+ aluminum monochloride cation 2ΣC∞v
786 ScF Scandium monofluoride 1ΣC∞v
787 BBr Boron monobromide 1ΣC∞v
788 GaF Gallium monofluoride 1ΣC∞v
789 GaF+ Gallium monofluoride cation 2ΣC∞v
790 AlBr Aluminum monobromide   
791 GaCl Gallium monochloride 1ΣGC∞v
792 GaCl+ Gallium monochloride cation 2ΣC∞v
793 AlI Aluminum monoiodide   
794 GaBr Gallium monobromide   
795 CF Fluoromethylidyne 2ΠC∞v
796 CF- carbon monofluoride anion 3ΣC∞v
797 CF- carbon monofluoride anion 1ΣC∞v
798 CF+ carbon monofluoride cation 1ΣC∞v
799 CCl carbon monochloride 2ΠC∞v
800 CCl- carbon monochloride anion 3ΣC∞v
801 CCl+ carbon monochloride cation 1ΣC∞v
802 SiF silicon monofluoride 2ΠC∞v
803 SiF- silicon monofluoride anion 3ΣC∞v
804 SiF+ silicon monofluoride cation 1ΣC∞v
805 SiCl Clorosilylidyne 2ΠC∞v
806 SiCl- silicon monochloride anion 3ΣC∞v
807 SiCl+ silicon monochloride cation 1ΣC∞v
808 CBr Carbon monobromide 2ΠC∞v
809 GeF Germanium monofluoride 2ΠC∞v
810 GeF+ Germanium monofluoride cation 1ΣC∞v
811 GeCl Germanium monochloride 2ΠC∞v
812 GeCl+ Germanium monochloride cation   
813 SiBr Silicon monobromide 2ΠC∞v
814 SiBr+ Silicon monobromide cation   
815 NF nitrogen fluoride 3ΣC∞v
816 NF nitrogen fluoride 1ΣC∞v
817 NF- nitrogen monofluorine anion 2ΠC∞v
818 NF+ nitrogen monofluoirde cation 2ΠC∞v
819 NCl nitrogen monochloride 3ΣC∞v
820 NCl nitrogen monochloride 1ΣC∞v
821 NCl- nitrogen monochloride anion 2ΠC∞v
822 NCl+ nitrogen monochloride cation 2ΠC∞v
823 PF phosphorus monofluoride 3ΣC∞v
824 PF phosphorus monofluoride 1ΔC∞v
825 PF- phosphorus monofluoride anion 2ΠC∞v
826 PF+ phosphorus monofluoride cation 2ΠC∞v
827 PCl phosphorus chloride 3ΣC∞v
828 PCl phosphorus chloride 1ΣC∞v
829 PCl- phosphorus monochloride anion 2ΠC∞v
830 PCl+ phosphorus monochloride cation 2ΠC∞v
831 AsF Arsenic monofluoride 3ΣC∞v
832 AsF Arsenic monofluoride 1ΔC∞v
833 NBr nitrogen monobromide 3Σ-C∞v
834 AsCl Arsenic monochloride 3ΣC∞v
835 PBr Phosphorus monobromide   
836 FO Oxygen monofluoride 2ΠC∞v
837 FO- flourine oxide anion 1ΣC∞v
838 FO+ fluorine monoxide cation 3ΣC∞v
839 ClO Monochlorine monoxide 2ΠC∞v
840 ClO- chlorine monoxide anion 1ΣC∞v
841 ClO+ chlorine monoxide cation 3ΣC∞v
842 ClO+ chlorine monoxide cation 1ΣC∞v
843 SF Monosulfur monofluoride 2ΠC∞v
844 SF- sulfur monofluoride anion 1ΣC∞v
845 SF+ sulfur monofluoride cation 3ΣC∞v
846 SF+ sulfur monofluoride cation 1ΣC∞v
847 SCl sulfur monochloride 2ΠC∞v
848 SCl- sulfur monochloride anion 1ΣC∞v
849 SCl+ sulfur monochloride cation 3ΣgC∞v
850 SCl+ sulfur monochloride cation 1ΣC∞v
851 BrO Bromine monoxide 2ΠC∞v
852 BrO- Bromine monoxide anion 1ΣC∞v
853 BrO+ Bromine monoxide cation   
854 SeF Selenium monofluoride 2ΠC∞v
855 SBr Sulfur monobromide radical   
856 SBr+ Sulfur monobromide cation   
857 SeCl Selenium monochloride 2ΠC∞v
858 IO Iodine monoxide   
859 SeBr Selenium monobromide   
860 BrCl Bromine monochloride 1ΣC∞v
861 F2 Fluorine diatomic 1ΣgD∞h
862 F2- flourine diatomic anion 2ΣuD∞h
863 F2+ flourine diatomic cation 2ΠgD∞h
864 ClF Chlorine monofluoride 1Σ+C∞v
865 ClF+ clorine monofluoride cation 2ΠC∞v
866 Cl2 Chlorine diatomic 1ΣgD∞h
867 Cl2- chlorine diatomic anion 2ΣuD∞h
868 Cl2+ chlorine diatomic cation 2ΠgD∞h
869 BrF Bromine monofluoride 1ΣC∞v
870 BrF- bromine fluoride anion 2ΣC∞v
871 BrF+ bromine fluoride cation 2ΠC∞v
872 BrCl- bromine chloride anion 2ΣC∞v
873 BrCl+ bromine chloride cation 2ΠC∞v
874 Br2 Bromine diatomic 1ΣgD∞h
875 Br2- bromine diatomic anion 2ΣuD∞h
876 Br2+ bromine diatomic cation 2ΠgD∞h
877 I2+ Iodine diatomic cation 2ΠgD∞v
878 HCF Fluoromethylene 1A'Cs
879 HCF Fluoromethylene 3A"Cs
880 HCCl Chloromethylene 1A'Cs
881 HCCl Chloromethylene 3A"Cs
882 HSiF fluorosilylene   
883 HSiCl Chlorosilylene   
884 HSiBr monobromosilylene   
885 CHBr bromomethylene 1A'Cs
886 CHBr bromomethylene 3A"Cs
887 HOF Hypofluorous acid 1A'Cs
888 DOCl Hypochlorous acid-d 1A'Cs
889 HOCl hypochlorous acid 1A'Cs
890 HOCl+ hypochlorous acid cation   
891 HOBr Hypobromous acid 1A'Cs
892 HOBr+ Hypobromous acid cation 2A"Cs
893 HOI Hypoiodous acid   
894 F2H+ Fluorine, protonated 1A'Cs
895 FHF- Hydrogen difluoride anion 1ΣgD∞h
896 ClFH+ Chlorine fluoride, F-protonated   
897 FClH+ Chlorine fluoride, Cl-protonated   
898 Cl2H+ Chlorine, protonated 1A'Cs
899 CH2Br bromomethyl radical 2A'Cs
900 CH2Br bromomethyl radical   
901 CH2F fluoromethyl radical 2ACs
902 CH2F+ fluoromethyl cation   
903 CH2Cl+ chloromethyl cation   
904 CH2Cl chloromethyl radical 2A'Cs
905 CH2Cl chloromethyl radical 2B1C2v
906 NH2F monofluoroamine 1A'Cs
907 NH2Cl chloramine 1A'Cs
908 H2F2 Hydrogen fluoride dimer 1AgCs
909 CH3F+ methyl fluoride cation   
910 CD3F methylfluoride-d3 1A1C3v
911 CH3F Methyl fluoride 1A1C3v
912 CD3Cl methyl chloride d3 1A1C3v
913 CH3Cl Methyl chloride 1A1C3v
914 CH3Cl+ Methyl chloride cation   
915 SiH3F monofluorosilane 1A1C3v
916 SiH3Cl chlorosilane 1A1C1
917 CH3Br methyl bromide 1A1C3v
918 GeH3F monofluorogermane   
919 GeH3Cl monochlorogermane   
920 SiH3Br bromosilane 1A1C3v
921 SiH3I Silyl Iodide   
922 NH3Cl+ protonated monochloroammonia   
923 CH3ClH+ methyl chloride, protonated   
924 NH4Cl Ammonium chloride   
925 LiNe+ Lithium Neon cation   
926 Ne2 Neon diatomic 1ΣgD∞h
927 Ne2+ Neon diatomic cation 2ΣuD∞h
928 Ar2 Argon diatomic 1SgD∞h
929 Ar2+ Argon diatomic cation 2ΣuD∞h
930 Li3 Lithium trimer 2B2C2v
931 Li3+ Lithium trimer cation 1A1'D3h
932 C3 carbon trimer 1ΣgD∞h
933 C3 carbon trimer 1A1C2v
934 C3+ carbon trimer cation 2ΣuD∞h
935 SiC2 Silicon dicarbide   
936 C3H3 cyclopropenyl radical 2A'Cs
937 C3H3 Propargyl radical 2B1Cs
938 C3H3- Propargyl anion 1A'Cs
939 C3H3+ cyclopropenyl cation 1A1D3h
940 C3H3+ Propargyl cation 1A1C2v
941 C3H4 cyclopropene 1A1C2v
942 CH2CCH2 allene 1A1D2d
943 CH3CCH propyne 1A'C3v
944 C3H5 Allyl radical 2A2C2v
945 C3H5+ Allyl cation 1A1C2v
946 CH3CHCH 1-propenyl radical 2A'Cs
947 Zn(CH3)2 dimethyl zinc   
948 C3H6 Cyclopropane 1A1'D3h
949 CH2CHCH3 Propene 1A'Cs
950 C3H7 n-Propyl radical 2A"C1
951 C3H7+ cyclopropane, protonated   
952 CH3CHCH3 Isopropyl radical 2AC2
953 CH3CHCH3+ Isopropyl cation 1AC2
954 C3H8 Propane 1A1C2v
955 SiH2(CH3)2 dimethylsilane 1A1C2v
956 Si3H8 trisilane   
957 LiCN lithium cyanide 1ΣC*V LiCN
958 LiCN lithium cyanide 1A'Cs
959 LiCN lithium cyanide 1ΣC*V LiNC
960 NaCN Sodium Cyanide 1ΣC∞v
961 NaCN Sodium Cyanide 1ACs
962 NaCN Sodium Cyanide 1ΣC∞v
963 KCN Potassium cyanide 1ΣC∞v
964 KCN Potassium cyanide 1ΣC∞v
965 KCN Potassium cyanide 1A'Cs
966 ZnCN Zinc monocyanide 2ΣC∞v
967 ZnNC Zinc isocyanide 2ΣC∞v
968 AlCN Aluminum monocyanide   
969 AlNC Aluminum isocyanide   
970 CN2 3H-Diazirin-3-ylidene 1A1C2v
971 CNN Diazocarbene   
972 NCN Cyanoimidogen 3ΣgD∞h
973 NCN Cyanoimidogen 1ΣgD∞h
974 N3 azide radical 2ΠgD∞h
975 N3- azide anion 1ΣGD∞h
976 N3+ azide cation 3ΣgD∞h
977 N3+ azide cation 3ΣC∞v
978 HCCN cyanomethylene 3A"Cs
979 HCCN cyanomethylene 3ΣC∞v
980 HCCN cyanomethylene   
981 HN3 hydrogen azide 1A'Cs
982 HN3+ Hydrazoic acid cation   
983 HNCNH diiminomethane 1AC2
984 CH2N2 diazirine 1A1C2v
985 NH2CN cyanamide 1A'Cs
986 NH2CN cyanamide 1A1C2v
987 HNNNH+ 1,2-Triazadienium   
988 NH2NN+ hydrazoic acid, protonated   
989 CH3CN Acetonitrile 1A1C3v
990 CH3CN- acetonitrile anion 2EC3v
991 CH3CN- acetonitrile anion 2A'Cs
992 CH3CN+ Acetonitrile cation 2EC3v
993 CH3CN+ Acetonitrile cation 2A"Cs
994 CH3NC methyl isocyanide 1A1C3v
995 CHNCH2 2H-Azirine   
996 CHNHCH 1H-Azirine   
997 H2CCNH Ethenimine   
998 H2CNCH methyleneaminomethylene   
999 HCCNH2 Ethynamine   
1000 HCNCH2+ 2H-Azirine cation   
1001 HNCNH2+ diiminomethane, protonated 1A'Cs
1002 NCNH3+ Cyanamide, protonated 1A1C3v
1003 NH2CNH+ cyanamide, cn protonated   
1004 NH3CN+ cyanamide, amine protonated   
1005 CH2CHNH vinylazine 2A"CS cis
1006 CH2CHNH vinylazine 2A"CS trans
1007 CH3CHN methylmethaniminyl radical 2A'Cs
1008 NHCHNH2 aminomethanimine 1AC1
1009 C2H5N Aziridine 1A'C1
1010 CH2CHNH2 aminoethene 1AC1
1011 CH2NCH3 N-methylmethanimine 1A'Cs
1012 CH3CHNH ethanimine 1A'CS NH up
1013 CH3CHNH ethanimine 1A'CS NH down
1014 C2H5NH+ Protonated Aziridine 1A1C2v
1015 C2H6N+ aziridine, protonated 1A1C2v
1016 NH2CH2NH2 diaminomethane 1A1C2v
1017 CH3CH2NH2 Ethylamine 1A'Cs
1018 CH3CH2NH2 Ethylamine   
1019 CH3NHCH3 Dimethylamine 1A'Cs
1020 CH3PHCH3 dimethylphosphine 1A'Cs
1021 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1022 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1023 Li2O dilithium oxide 1ΣgD∞h
1024 Li2O+ dilithium oxide cation 2ΠD∞h
1025 Li2S dilithium sulfide 1ΣGD∞h
1026 Li2S dilithium sulfide 1A1C2v
1027 Na2O disodium monoxide 1ΣgLinear
1028 Na2O disodium monoxide 1A1C2v
1029 Na2S Sodium sulfide   
1030 Na2S Sodium sulfide   
1031 LiO2 Lithium dioxide   
1032 NaO2 Sodium superoxide   
1033 CCO Dicarbon monoxide 3ΣC∞v
1034 CCO Dicarbon monoxide 1ΠC∞v
1035 CNO- fulminate 1ΣC∞v
1036 NCO isocyanato radical 2ΠC∞v
1037 NCO- cyanate 1ΣC∞v
1038 SCN thiocyanato radical 2ΠC∞v
1039 SCN- thiocyanide anion 1ΣC∞v
1040 BO2 Boron dioxide 2A'D∞h
1041 BO2- Boron dioxide anion 1ΣgD∞h
1042 BO2+ Boron dioxide cation 3ΣgD∞h
1043 N2O Nitrous oxide 1ΣC∞v
1044 N2O- Nitrous oxide anion 2A'Cs
1045 N2O+ Nitrous oxide cation 2ΠC∞v
1046 NNS Nitrogen sulfide 1ΣC∞v
1047 PPO Phosphorus oxide phosphide 1ΣC∞v
1048 CO2 Carbon dioxide 1ΣgD∞h
1049 CO2- Carbon dioxide anion 2A1C2v
1050 CO2+ Carbon dioxide cation 2ΠgD∞h
1051 CO2+ Carbon dioxide cation 2ΠC∞v
1052 OCS Carbonyl sulfide 1ΣC∞v
1053 OCS+ Carbonyl sulfide cation 2ΠC∞v
1054 SiO2 silicon dioxide 1ΣgD∞h
1055 CS2 Carbon disulfide 1ΣgD∞h
1056 CS2- Carbon disulfide anion 2A1C2v
1057 CS2+ Carbon disulfide cation 2ΠD∞h
1058 TiO2 Titanium dioxide 1A1C2v
1059 SiS2 Silicon disulfide 1ΣGD∞h
1060 GeO2 Germanium dioxide 1ΣgD∞h
1061 OCSe Carbonyl selenide 1ΣC∞v
1062 SCSe Carbon sulfide selenide   
1063 GeS2 Germanium disulfide 1ΣGD∞h
1064 CSe2 Carbon diselenide 1A1D∞h
1065 SCTe Carbon sulfide Telluride   
1066 NO2 Nitrogen dioxide 2A1C2v
1067 NO2- Nitrogen dioxide anion 1A1C2v
1068 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1069 NSO sulfinyl amidogen   
1070 PO2 Phosphorus dioxide 2A1C2v
1071 PO2- Phosphorus dioxide anion 1A1C2v
1072 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1073 SNO Nitrogen oxide sulfide   
1074 AsO2 Aresenic dioxide 2A1C2v
1075 O3 Ozone 1A1Cs
1076 O3- Ozone anion 2B1C2v
1077 O3+ Ozone cation 2A1C2v
1078 SO2 Sulfur dioxide 1A1C2v
1079 SO2- Sulfur dioxide anion 2B1C2v
1080 SO2+ Sulfur dioxide cation 2A1C2v
1081 SSO Disulfur monoxide 1A'Cs
1082 S3 Sulfur trimer 1A1C2v
1083 S3 Sulfur trimer   
1084 S3- Sulfur trimer anion 2B1C2v
1085 S3+ Sulfur trimer cation 2B2C2v
1086 SeO2 Selenium dioxide 1A1C2v
1087 SeO2+ Selenium dioxide cation 2A1C2v
1088 TeO2 Tellurium Dioxide   
1089 HCCO ketenyl radical 2ΠC∞v
1090 HCCO ketenyl radical 2A"Cs
1091 HCNO fulminic acid 1ΣC∞v
1092 HCNO fulminic acid 1A'Cs
1093 HNCO Isocyanic acid 1A'Cs
1094 HOCN cyanic acid 1A'Cs
1095 HNCS Isothiocyanic acid   
1096 HSCN thiocyanic acid 1A'Cs
1097 HCO2- formate anion 1A1C2v
1098 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1099 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1100 HCOO formate neutral radical 2A'Cs
1101 HOCO Hydrocarboxyl radical 1A'cis
1102 HOCO Hydrocarboxyl radical 1A'trans
1103 HOCO+ Hydrocarboxyl cation 1A'Cs
1104 HNO2 Nitrous acid 1A'Cs
1105 HNO2+ nitrous acid cation 2A'Cs
1106 O3H+ protonated ozone 1A'Cs
1107 O3H+ protonated ozone   
1108 SO2H+ protonated sulfur dioxide 1A'Cs
1109 C2H2O Oxirene 1A1C2v
1110 CH2CO Ketene 1A1C2v
1111 CH2CO+ Ketene cation 2B1C2v
1112 HCCOH ethynol 1A'Cs
1113 CH2CS Thioketene   
1114 Be(OH)2 Beryllium hydroxide   
1115 Be(OH)2 Beryllium hydroxide   
1116 Be(OH)2 Beryllium hydroxide   
1117 Mg(OH)2 Magnesium dihydroxide 1AC2
1118 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1119 NH2NO Nitrosamide 1AC1
1120 CH2O2 Dioxirane 1A1C2v
1121 H2COO Dioxymethyl radical 2A'Cs
1122 H2COO+ dioxymethyl cation 2A'Cs
1123 HCOOH Formic acid 1A'Cs
1124 HCOOH Formic acid   
1125 H2O3 Hydrogen trioxide 1AC2
1126 HSSSH trisulfane 1AC2
1127 HSSSH trisulfane 1A'Cs
1128 NaOCH3 Sodium methoxide 1A1C3v
1129 CH2BOH hydroxy(methylene)borane 1A'Cs
1130 BH3CO Borane carbonyl 1A1C3v
1131 CH3BO Borane, methyloxo- 1A1C3v
1132 CH2CHO Vinyloxy radical 2A"Cs
1133 CH2COH+ ketene, protonated   
1134 CH3CO Acetyl radical 2A'Cs
1135 CH3CO+ acetyl cation 1A1C3v
1136 CH2NOH formaldoxime 1A'Cs
1137 CH3NO nitrosomethane 1A'Cs
1138 CHONH2 formamide 1A'Planar
1139 CHONH2 formamide 1ANon-Planar
1140 CNOH3 1,2-oxaziridine 1AC1
1141 HOCHNH hydroxymethylimine 1A'CS H all up
1142 HOCHNH hydroxymethylimine 1A'CS OH down
1143 HOCHNH hydroxymethylimine 1A'CS CH up
1144 CHSNH2 thioformamide   
1145 NHCHSH Methanimidothioic acid   
1146 CH2OOH CH2OOH radical 2AC1
1147 CH3OO methylperoxy radical 2A"Cs
1148 CH3OO- methylperoxy anion 1A'Cs
1149 CH3OO+ methylperoxy cation 1A'Cs
1150 C2H4O Ethylene oxide 1A1C2v
1151 C2H4O+ ethylene oxide cation   
1152 CH2CHOH ethenol 1A'Cs
1153 CH3CHO Acetaldehyde 1A'Cs
1154 CH3CHO+ acetaldehyde cation   
1155 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1156 C2H4S Thiirane 1A1C2v
1157 CH2CHSH Ethenethiol   
1158 CH3CHS Thioacetaldehyde 1A'C1
1159 H2CONH2+ protonated formamide 1A'Cs
1160 NH2CHOH+ Formamide, O-protonated   
1161 CH2(OH)2 methanediol 1AC2
1162 CH3OOH Methyl peroxide 1AC1
1163 CH3SSH Hydrogen methyl disulfide   
1164 HSCH2SH Methanedithiol   
1165 C2H4OH+ ethylene oxide, protonated 1A'Cs
1166 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1167 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1168 CH3CH2O Ethoxy radical 2A'Cs
1169 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1170 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1171 CH3OCH2 methoxymethyl radical 2AC1
1172 NH2CH2OH aminomethanol   
1173 CH3CH2OH Ethanol 1A'Cs
1174 CH3OCH3 Dimethyl ether 1A1C2v
1175 CH3CH2SH ethanethiol 1A'Cs
1176 CH3CH2SH ethanethiol 1AC1
1177 CH3SCH3 Dimethyl sulfide 1A1C2v
1178 CH3SCH3+ dimethyl sulfide cation   
1179 CH3SeCH3 dimethylselenide 1A1C2v
1180 CuF2 Copper difluoride 2ΠgD∞h
1181 CuF2 Copper difluoride   
1182 ZnF2 Zinc difluoride 1A1C2v
1183 CNF iso cyanogen fluoride 1ΣC∞v
1184 FCN Cyanogen fluoride 1ΣC∞v
1185 ClCN chlorocyanogen 1ΣC∞v
1186 BrCN Cyanogen bromide 1ΣC∞v
1187 ICN Cyanogen iodide 1ΣC∞v
1188 FBO Boron monofluoride monoxide   
1189 BeF2 Beryllium fluoride 1ΣgD∞h
1190 MgF2 Magnesium fluoride 1ΣgD∞h
1191 BeCl2 Beryllium chloride 1ΣgD∞h
1192 MgCl2 Magnesium dichloride 1ΣgC2v
1193 CaCl2 Calcium Chloride 1ΣgD∞h
1194 BeBr2 Beryllium bromide   
1195 CaBr2 Calcium dibromide   
1196 FCO Carbonyl fluoride 2A'Cs
1197 FCO+ Carbonyl fluoride cation 1ΣC∞v
1198 ClCO carbonyl monochloride 2A'Cs
1199 BF2 Boron difluoride radical 2A1C2v
1200 FNO Nitrosyl fluoride 1A'Cs
1201 ClNO Nitrosyl chloride 1A'Cs
1202 FNS Thionitrosyl fluoride 1A'Cs
1203 FSN Thiazyl fluoride 1A'Cs
1204 OPCl Phosphorus oxychloride   
1205 BrNO Nitrosyl bromide 1A'Cs
1206 INO Nitrosyl iodide 1A'Cs
1207 CF2 Difluoromethylene 1A1D∞h
1208 CF2 Difluoromethylene 3B1C2v
1209 CF2- Difluoromethylene anion 2B1C2v
1210 CF2+ Difluoromethylene cation 2A1C2v
1211 CFCl chlorofluoromethylene 1A'Cs
1212 SiF2 Silicon difluoride 1A1C2v
1213 SiF2 Silicon difluoride 3B1C2v
1214 SiF2+ Silicon difluoride cation 2A1C2v
1215 CCl2 dichloromethylene 1A1C2v
1216 CCl2- dichloromethylene anion 2B1C2v
1217 CCl2+ dichloromethylene cation 2A1C2v
1218 SiCl2 Dichlorosilylene 1A1C2v
1219 GeF2 Germanium difluoride 1A1C2v
1220 GeCl2 Germanium dichloride 1A1C2v
1221 CBr2 dibromomethylene 1A1C2v
1222 CBr2 dibromomethylene 3B1C2v
1223 FOO Dioxygen monofluoride radical 2A"Cs
1224 FOO+ Fluorine dioxide cation   
1225 ClOO chloroperoxy radical 2A"Cs
1226 ClOO+ chloroperoxy cation 1A'Cs
1227 OClO Chlorine dioxide 2B1D∞h
1228 OClO- Chlorine dioxide anion 1A'Cs
1229 OClO+ Chlorine dioxide cation 1A1C2v
1230 ClSO Sulfur chloride oxide 2A"Cs
1231 ClS2 Sulfur chloride 2A"Cs
1232 BrOO Bromine dioxide   
1233 OBrO Bromine dioxide radical 2B1C2v
1234 NF2 Difluoroamino radical 2B1C2v
1235 NF2+ Difluoroamino cation 1A1C2v
1236 PF2 Phosphorus difluoride   
1237 PF2+ Phosphorus difluoride cation   
1238 FClO chlorosyl fluoride 1A'Cs
1239 F2O Difluorine monoxide 1A1C2v
1240 ClOF Chlorine hypofluorite 1A'Cs
1241 SF2 sulfur difluoride 1A1C2v
1242 SF2- sulfur difluoride anion 2A'Cs
1243 SF2- sulfur difluoride anion 2ΠD∞h
1244 SF2+ sulfur difluoride cation 2B1C2v
1245 Cl2O Dichlorine monoxide 1A1C2v
1246 SCl2 Sulfur dichloride 1A1C2v
1247 SeF2 Selenium difluoride   
1248 BrOCl Bromine hypochlorite 1A'Cs
1249 SeCl2 Selenium Dichloride   
1250 SBr2 Sulfur dibromide   
1251 SeBr2 Selenium dibromide   
1252 BrOBr Bromine oxide 1A1C2v
1253 F3- trifluoride anion 1ΣgD∞h
1254 Cl3- trichloride anion 1ΣgD∞h
1255 Br3- tribromide anion   
1256 I3- triiodide   
1257 SFCl Sulfur chloride fluoride   
1258 HCCF Fluoroacetylene 1ΣC∞v
1259 HCCF+ fluoroacetylene cation 2ΠC∞v
1260 HCCCl Chloroacetylene 1ΣC∞v
1261 HCCBr bromoacetylene 1ΣC∞v
1262 HFCO formyl fluoride 1A'Cs
1263 HFCO+ formyl fluoride cation 2A'Cs
1264 COHCl Formyl chloride 1A'Cs
1265 COHBr Formyl bromide 1A'Cs
1266 BHF2 Difluoroborane 1A1C2v
1267 BHCl2 Borane, dichloro- 1A1C2v
1268 CHCl2 dichloromethyl radical 2B1C2v
1269 CHCl2 dichloromethyl radical 2A'Cs
1270 CHF2 difluoromethyl radical 2ACs
1271 CHF2+ difluoromethyl cation   
1272 CHFCl Chlorofluoromethyl radical   
1273 CHFCl+ Chlorofluoromethyl cation   
1274 CHCl2+ dichloromethyl cation   
1275 CHBr2 dibromomethyl radical   
1276 HOClO Chlorous acid 1AC1
1277 HOClO Chlorous acid 1A'Cs
1278 NHF2 difluoramine   
1279 NHCl2 dichloroamine   
1280 CH2F2 Methane, difluoro- 1A1C2v
1281 CH2FCl fluorochloromethane 1A'Cs
1282 SiH2F2 difluorosilane   
1283 CH2Cl2 Methylene chloride 1A1C2v
1284 CH2BrF Methane, bromofluoro- 1A'Cs
1285 CH2BrCl Methane, bromochloro- 1A'Cs
1286 CH2FI fluoroiodomethane   
1287 CH2Br2 dibromomethane 1A1C2v
1288 CH2ClI chloroiodomethane   
1289 CH2BrI bromoiodomethane   
1290 CH2I2 Diiodomethane   
1291 SiH2Cl2 dichlorosilane 1A1C2v
1292 CH3MgBr Methyl Magnesium Bromide   
1293 CH2CHF Ethene, fluoro- 1A'Cs
1294 C2H3Cl Ethene, chloro- 1A'Cs
1295 C2H3Br vinyl bromide 1A'Cs
1296 C2H3I Vinyl iodide   
1297 CH2FOH fluoromethanol   
1298 CH3OCl methyl hypochlorite 1A'Cs
1299 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1300 CHClCH3 1-chloroethyl radical 2AC1
1301 C2H5F fluoroethane 1A'Cs
1302 CH3CH2Cl Ethyl chloride 1A'Cs
1303 C2H5Br Ethyl bromide 1A'Cs
1304 C2H5I Ethyl iodide   
1305 KrF2 Krypton difluoride 1ΣGD∞h
1306 XeF2 Xenon difluoride   
1307 B4H10 Tetraborane(10) 1A1C2v
1308 C4 Carbon tetramer 3ΣgD∞h
1309 C4 Carbon tetramer   
1310 C4+ Carbon tetramer cation 2ΠgD∞h
1311 C4H2 Diacetylene 1ΣgD∞h
1312 C4H2+ diacetlyene cation 2ΠgD∞h
1313 C2H3CCH 1-Buten-3-yne 1A'C1
1314 C4H4 cyclobutadiene 1AgD2h
1315 C4H4 Tetrahedrane   
1316 H2CCCCH2 Butatriene 1AgD2h
1317 C4H6 1-Methylcyclopropene 1AC1
1318 C4H6 Cyclobutene 1A1C2v
1319 C4H6 Methylenecyclopropane 1A1C2v
1320 CH2CCHCH3 1,2-Butadiene 1A'C1
1321 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1322 CH2CHCHCH2 1,3-Butadiene 1AC2
1323 CH3CCCH3 2-Butyne 1A1'D3h
1324 CHCCH2CH3 1-Butyne 1A'Cs
1325 CH3CHCHCH2 methylallyl radical 2A"Cs
1326 C4H8 methylcyclopropane 1A'Cs
1327 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1328 CH2CHCH2CH3 1-Butene 1AC1
1329 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1330 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1331 Al(CH3)3 trimethyl aluminum 1A'C3h
1332 C(CH3)3 Tert-butyl radical 2A"C3v
1333 CH2CH(CH3)2 Isobutyl radical 2A'C1
1334 CH3CHCH2CH3 2-Butyl radical 1AC1
1335 CH3CH(CH3)CH3 Isobutane 1A1C3v
1336 CH3CH2CH2CH3 Butane 1AgAnti
1337 CH3CH2CH2CH3 Butane 1AGauche
1338 Li3N trilithium nitride 1A'D3h
1339 Li3N trilithium nitride 1A1C3v
1340 C2N2 Cyanogen 1ΣgD∞h
1341 C2N2+ Cyanogen cation 2ΠgD∞h
1342 P4 Phosphorus tetramer 1A1Td
1343 As4 Arsenic tetramer 1A1Td
1344 HCCCN Cyanoacetylene 1ΣC∞v
1345 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1346 H2CNCN cyanamide, methylene   
1347 HNCCNH Ethenediimine   
1348 C3H3N acrylonitrile 1A'Cs
1349 C3H3N+ acrylonitrile cation 2A"Cs
1350 CH3N3 methyl azide 1A'Cs
1351 NH2CCNH2 Diaminoacetylene 1AC2
1352 NH2CCNH2 Diaminoacetylene 1A1D2d
1353 NH2CH2CN Aminoacetonitrile 1A'Cs
1354 CH3NHN2+ methyl azide, protonated 1AC1
1355 C2H5CN ethyl cyanide 1A'Cs
1356 CH5N3 Guanidine 1AC1
1357 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1358 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1359 H2NCHCHNH2 diaminoethylene   
1360 CH6N3+ guanidinium 1A1'D3h
1361 CH6N3+ guanidinium 1A1D3
1362 C3H7N Cyclopropylamine 1A'C1
1363 CH7N3 triaminomethane   
1364 C4H8 cyclobutane 1A1D2d
1365 C2H8N2 Ethylenediamine 1AgC2h
1366 CH3NHNHCH3 dimethyl hydrazine 1AC2
1367 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1368 N(CH3)3 Trimethylamine 1A1C3v
1369 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1370 P(CH3)3 trimethylphosphine 1A1C3v
1371 N(SiH3)3 trisilylamine   
1372 (CH3)3NH+ protonated trimethyl amine   
1373 C3H7NH3+ n-propylamine, protonated 1A'Cs
1374 K2O2 dipotassium dioxide   
1375 C3O Tricarbon monoxide 1ΣC∞v
1376 B2O2 Diboron dioxide 1ΣgD∞h
1377 ONNO NO dimer 1Agtrans C2H
1378 ONNO NO dimer 1A1cis C2V
1379 S2N2 Disulfur dinitride 1AGD2h
1380 CO3 Carbon trioxide 1A1C2v
1381 CO3-- carbonate 1A1'D3h
1382 CS3-- Carbonotrithioate   
1383 NO3 Nitrogen trioxide 2B2one short, two long
1384 NO3- nitrate anion 1A1'D3h
1385 NO3+ nitrogen trioxide cation 1A1C2v
1386 NO3+ nitrogen trioxide cation 1A1'D3h
1387 SO3 Sulfur trioxide 1A1'D3h
1388 SO3- Sulfur trioxide anion 2A1pyramidal
1389 SO3- Sulfur trioxide anion 2A2"planar
1390 SO3-- Sulfate dianion   
1391 SO3+ Sulfur trioxide cation 2A2'D3h
1392 SeO3 selenium trioxide 1A1'D3h
1393 SeO3 selenium trioxide 1A1C2v
1394 S4 Sulfur tetramer   
1395 S4 Sulfur tetramer   
1396 S4 Sulfur tetramer   
1397 TeO3 Tellurium trioxide   
1398 HCO3- bicarbonate anion   
1399 HNO3 Nitric acid 1A'Cs
1400 HSO3 Hydroxysulfonyl radical 2AC1
1401 NH2NO2 nitramide 1A'Cs
1402 C3H2O Propadienal   
1403 C3H2O Propadienal   
1404 C2H2O2 Ethanedial 1AgC2h
1405 H2CO3 Carbonic acid 1A1C2v
1406 H2NO3+ Nitric Acid, Protonated 1A1C2v
1407 H2SO3 Sulfurous acid 1A'Cs
1408 C2H3NO Nitrosoethylene   
1409 CH3NCO methylisocyante   
1410 HOCH2CN cyanomethanol   
1411 CH3COO- acetate anion 1A'eclipsed
1412 CH3NO2 Methane, nitro- 1A'Cs
1413 CH3ONO Methyl nitrite 1A'C1
1414 NH2COOH Carbamic acid 1A'Cs
1415 NH2COOH Carbamic acid 1AC1
1416 H3BO3 Boric acid 1A'C3h
1417 H3AlO3 Aluminum hydroxide   
1418 H3CO3+ carbonic acid, protonated 1A'C3h
1419 C3H4O allenol 1A'Cs
1420 C3H4O Cyclopropanone 1A1C2v
1421 CH2CHCHO Acrolein 1A'Cs
1422 CH2CHCHO Acrolein   
1423 NH2CONH2 Urea 1AC2
1424 NH2CONH2 Urea 1A'Cs
1425 NH2CONH2 Urea 1A1C2v
1426 NH2CSNH2 Thiourea 1AC2
1427 C2H4O2 1,3-dioxetane 1AgD2h
1428 CH3COOH Acetic acid 1A'Cs
1429 CH3OCHO methyl formate 1A'Cs
1430 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1431 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1432 NH3COOH+ protonated Carbamic acid 1A'Cs
1433 CH3COCH2 Acetonyl radical 2A"Cs
1434 CH2C(OH)NH2 1-amino vinyl alchohol   
1435 CH3C(OH)=NH Ethaninidic acid   
1436 CH3CHNOH Acetaldoxime 1A'CS trans
1437 CH3CHNOH Acetaldoxime 1A'CS cis
1438 CH3CONH2 Acetamide 1A'C1
1439 HCONHCH3 N-methylformamide 1A'CS cis
1440 HCONHCH3 N-methylformamide 1A'CS trans
1441 CH3CSNH2 Ethanethioamide   
1442 CH5N2O+ urea, N-protonated 1A'Cs
1443 H2NCOHNH2+ urea, protonated 1A'Cs
1444 C2H5OO ethylperoxy radical 2A'Cs
1445 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1446 C3H5OH Cyclopropanol 1AC1
1447 C3H6O 2-Propen-1-ol 1AC1
1448 C3H6O Acetone enol 1A'Cs
1449 C3H6O Oxetane 1A1C2v
1450 C3H6O Oxetane 1A'Cs
1451 C3H6O Propylene oxide 1AC1
1452 CH3CH2CHO Propanal 1A'Cs
1453 CH3COCH3 Acetone 1A1C2v
1454 CH3COCH3- acetone anion 2A'Cs
1455 C3H6S Thietane 1A'Cs
1456 C3H6S Thiirane, methyl- 1AC1
1457 CH3CSCH3 Thioacetone 1A1C2v
1458 C2H6O2 1,2-Ethanediol 1AgC2h
1459 CH3OOCH3 dimethylperoxide 1AgC2h
1460 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1461 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1462 CH3SSCH3 Disulfide, dimethyl 1AC2
1463 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1464 C3H7OH 1-Propanol 1A'Cs
1465 C3H7OH 1-Propanol   
1466 CH3CHOHCH3 Isopropyl alcohol 1AC1
1467 CH3OC2H5 Ethane, methoxy- 1A'Cs
1468 C3H7SH 1-Propanethiol 1A'Cs
1469 CH3CHSHCH3 2-Propanethiol 1A'Cs
1470 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1471 Li2F2 Lithium fluoride dimer   
1472 Na2Cl2 Disodium dichloride 1AgC2h
1473 C2F2 difluoroacetylene 1ΣgD∞h
1474 C2Cl2 dichloroacetylene 1ΣgC2h
1475 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1476 FNO2 Nitryl fluoride 1A1C2v
1477 FONO Nitrosyl hypofluorite 1A'CS cis
1478 ClNO2 Nitryl chloride 1A1C2v
1479 ClONO chlorine nitrite 1A'CS cis
1480 BrONO Bromine nitrite 1A'CS trans
1481 N2F2 (Z)-Difluorodiazene 1A1C2v
1482 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1483 CF2O Carbonic difluoride 1A1C2v
1484 CF2O+ Carbonic difluoride cation   
1485 COFCl Carbonic chloride fluoride 1A'Cs
1486 CCl2O Phosgene 1A1C2v
1487 Cl2CS Thiophosgene 1A1C2v
1488 COBr2 Carbonic dibromide 1A1C2v
1489 BF3 Borane, trifluoro- 1A'D3h
1490 BF3- Borane, trifluoro- anion 2A1D3h
1491 BF3- Borane, trifluoro- anion 2A1C3v
1492 BF3+ boron trifluoride cation 2A2'D3h
1493 BF3+ boron trifluoride cation 2B2C2v
1494 BF3+ boron trifluoride cation   
1495 AlF3 Aluminum trifluoride 1A1'D3h
1496 BClF2 Chlorodifluoroborane   
1497 AlF2Cl Aluminum chloride difluoride 1A1C2v
1498 ScF3 Scandium trifluoride 1A1'D3h
1499 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1500 BCl3 Borane, trichloro- 1A1'D3h
1501 BCl3+ Boron Trichloride cation   
1502 GaF3 Gallium trifluoride 1A1'D3h
1503 AlCl3 Aluminum trichloride 1A1'D3h
1504 GaCl3 Gallium trichloride 1A1'D3h
1505 BBr3 Boron tribromide 1A1'D3h
1506 ClO3- chlorate anion 1A1C3v
1507 CF3 Trifluoromethyl radical 2A1C3v
1508 CF3- Trifluoromethyl anion 1A1C3v
1509 CF3+ Trifluoromethyl cation 1A1'D3h
1510 CF2Cl difluorochloromethyl radical   
1511 SiF3 Silicon trifluoride radical 2A1C3v
1512 SiF3+ Silicon trifluoride cation 1A1'D3h
1513 CFCl2 dichlorofluoromethyl radical   
1514 CCl3 Trichloromethyl radical 2A1C3
1515 CCl3- Trichloromethyl anion 1A1C3v
1516 CCl3+ Trichloromethyl cation 1A1'D3h
1517 SiCl3 trichlorosilyl radical 2A1C3v
1518 SiCl3+ trichlorosilyl cation 1A1'D3h
1519 CBr3 tribromomethyl radical   
1520 FOOF Perfluoroperoxide 1AC2
1521 ClO2F Chloryl fluoride 1A'Cs
1522 F2SO Thionyl Fluoride 1A'Cs
1523 ClOOCl Dichlorine dioxide 1AC2
1524 FSSF Difluorodisulfane 1AC2
1525 S2F2 Thio-thionyl fluoride 1A'Cs
1526 SOCl2 thionyl chloride 1A'Cs
1527 SSCl2 Thiothionyl chloride   
1528 SeOCl2 selenium oxychloride 1A'Cs
1529 NF3 Nitrogen trifluoride 1A1C3v
1530 NF3- Nitrogen trifluoride anion 2A1C3v
1531 NF3- Nitrogen trifluoride anion 2ACs
1532 NF3+ Nitrogen trifluoride cation 2A1C3v
1533 PF3 Phosphorus trifluoride 1A1C3v
1534 NCl3 nitrogen trichloride 1A1C3v
1535 AsF3 Arsenic trifluoride 1A1C3v
1536 PCl3 Phosphorus trichloride 1A1C3v
1537 SbF3 Antimony Trifluoride   
1538 AsCl3 Arsenous trichloride 1A1C3v
1539 SbCl3 Antimony Trichloride   
1540 NBr3 Nitrogen Tribromide 1A1C3v
1541 PBr3 Phosphorus tribromide 1A1C3v
1542 NI3 Nitrogen triiodide   
1543 PI3 Phosphorus triiodide   
1544 ClSSCl Disulfur dichloride 1AC2
1545 SF3 Sulfur trifluoride 2A'Cs
1546 ClF3 Chlorine trifluoride 1A1'D3h
1547 ClF3 Chlorine trifluoride 1A1C2v
1548 BrF3 Bromine trifluoride 1A1C2v
1549 IF3 iodone trifluoride   
1550 HClO3 Chloric Acid 1A'Cs
1551 HClO3 Chloric Acid 1AC1
1552 CHF3 Methane, trifluoro- 1A1C3v
1553 CHF2Cl difluorochloromethane 1A'Cs
1554 SiHF3 trifluorosilane   
1555 CHFCl2 fluorodichloromethane 1A'Cs
1556 CDCl3 trichloromethane-d 1A1C3v
1557 CHCl3 Chloroform 1A1C3v
1558 CHBrF2 Methane, bromodifluoro- 1A'Cs
1559 SiHCl3 Trichlorosilane 1A1C3v
1560 CHFClBr fluorochlorobromomethane 1AC1
1561 CHBrCl2 Methane, bromodichloro- 1A'Cs
1562 CHF2I difluoroiodomethane   
1563 CHBr2F dibromofluoromethane   
1564 CHFClI fluorochloroiodomethane   
1565 CHClBr2 Methane, dibromochloro- 1A'Cs
1566 CHBr3 bromoform 1A1C3v
1567 NF3H+ protonated nitrogen trifluoride 1A1C3v
1568 AsF3H+ Arsenic trifluoride, protonated   
1569 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1570 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1571 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1572 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1573 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1574 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1575 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1576 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1577 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1578 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1579 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1580 CH3COF Acetyl fluoride 1A'NULL
1581 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1582 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1583 CH3COCl Acetyl Chloride 1A'Cs
1584 C2H4F2 1,2-difluoroethane 1AgC2H anti
1585 C2H4F2 1,2-difluoroethane 1AC2 gauche
1586 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1587 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1588 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1589 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1590 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1591 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1592 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1593 CH2BrCH2Cl 1-bromo-2-chloroethane   
1594 CH2BrCH2Cl 1-bromo-2-chloroethane   
1595 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1596 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1597 CH2CHCH2F Allyl Fluoride   
1598 CH2CHCH2F Allyl Fluoride   
1599 CH3CHCHF trans-1-Fluoro-1-propene   
1600 C3H5Cl 1-Propene, 3-chloro- 1AC1
1601 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1602 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1603 CH2FCH2OH 2-fluoroethanol   
1604 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1605 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1606 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1607 CH2FCH2CH3 1-Fluoropropane   
1608 CH3CHFCH3 2-Fluoropropane 1A'Cs
1609 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1610 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1611 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1612 CH3CH2CH2Br n-propyl bromide 1A'Cs
1613 CH3CHBrCH3 i-propyl bromide 1A'Cs
1614 B5H9 pentaborane9   
1615 C5H4 pentatetraene   
1616 C5H5 cyclopentadienyl radical 2B1C2v
1617 C5H5- cylopentadienyl anion 1A1'D5h
1618 C5H6 1,3-Cyclopentadiene 1A1C2v
1619 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1620 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1621 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1622 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1623 C5H6 Cyclopropylacetylene 1A'C1
1624 C5H6 Propellane 1A1D3h
1625 C5H7 cyclopentenyl radical 2A2C2v
1626 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1627 C5H8 1,2-Pentadiene 1A'C1
1628 C5H8 1,3-Pentadiene, (E)- 1A'C1
1629 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1630 C5H8 1,4-Pentadiene 1AC2
1631 C5H8 1-pentyne 1A'Cs
1632 C5H8 2,3-Pentadiene 1AC1
1633 C5H8 Bicyclo[1.1.1]pentane   
1634 C5H8 Cyclobutane, methylene- 1A'Cs
1635 C5H8 Cyclopentene 1A'Cs
1636 C5H8 Ethenylcyclopropane 1A'Cs
1637 C5H10 1-Butene, 2-methyl- 1AC1
1638 C5H10 2-Butene, 2-methyl- 1A'Cs
1639 C5H10 2-Pentene, (E)- 1A'Cs
1640 C5H10 2-Pentene, (Z)- 1AC1
1641 C5H10 Cyclopentane 1AC1
1642 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1643 CH2CHCH2CH2CH3 1-pentene 1AC1
1644 CH2CHCH2CH2CH3 1-pentene 1AC1
1645 C5H11 2-Methylbut-2-yl radical 1AC1
1646 C5H12 Butane, 2-methyl- 1AC1
1647 C5H12 Pentane 1A1C2v
1648 C5H12 Propane, 2,2-dimethyl- 1A1Td
1649 Si(CH3)4 tetramethylsilane 1A1Td
1650 N2O3 Dinitrogen trioxide 1A'Cs
1651 C3H2N2 Malononitrile 1A1Cs
1652 CH2N4 1H-Tetrazole 1A'Cs
1653 C3H3N2 imidazolyl radical 2B1C2v
1654 C3H3N2- imidizolyl anion 1A1C2v
1655 C4H4N pyrrolide radical 2A2C2v
1656 C4H4N- pyrrolide anion 1A1C2v
1657 C3H4N2 1H-Imidazole 1A'Cs
1658 C3H4N2 1H-Pyrazole 1A'Cs
1659 C3H4N2 2H-Imidazole 1A1C2v
1660 C3H4N2 4H-Imidazole 1A'Cs
1661 C4H5N (E)-2-Butenenitrile 1A'Cs
1662 C4H5N (Z)-2-Butenenitrile 1A'Cs
1663 C4H5N Cyclopropanecarbonitrile 1A'Cs
1664 C4H5N Pyrrole 1A1C2v
1665 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1666 C4H6N+ pyrrole, beta-protonated 1A'Cs
1667 C4H6N+ pyrrole, protonated 1A1C2v
1668 C3H6N2 3-Aminopropionitrile 1A'Cs
1669 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1670 CH3CH2CH2CN Butanenitrile 1A'Cs
1671 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1672 C5H8 Spiropentane 1A1D2d
1673 C4H9N Cyclobutylamine 1A'Cs
1674 C4H9N Pyrrolidine 1A'Cs
1675 C3H10N2 1,2-Diaminopropane 1AC1
1676 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1677 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1678 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1679 NH(C2H5)2 diethylamine 1A'Cs
1680 NC4H12+ tetramethyl ammonium cation 1A1Td
1681 C3O2 Carbon suboxide 1ΣGD∞h
1682 C3O2+ Carbon suboxide cation 2ΠUD∞h
1683 B2O3 diboron trioxide   
1684 B2O3 diboron trioxide   
1685 MgCO3 Magnesium Carbonate 1A1C2v
1686 BeCO3 Beryllium Carbonate 1A1C2v
1687 CaCO3 Calcium Carbonate 1A1C2v
1688 CaCO3 Calcium Carbonate 1A'Cs
1689 ONONO Nitrosyl nitrite 1A1C2v
1690 PO4--- phosphate 1A1Td
1691 SO4-- sulfate 1A1Td
1692 HOONO2 peroxy nitric acid 1AC1
1693 HSO4- bisulfate anion 1A'Cs
1694 C3H2O2 Propiolic acid 1A'Cs
1695 CHOCOOH oxo acetic acid 1A'Cs
1696 CHOOCHO diformyl ether   
1697 H2SO4 Sulfuric acid 1AC1
1698 H2SeO4 Selenic acid 1AC2
1699 C3H3NO Isoxazole 1A'Cs
1700 C3H3NO Oxazole 1A'Cs
1701 C3H3NS Thiazole   
1702 CH3NO3 Methyl nitrate 1A'Cs
1703 H3PO4 Phosphoric Acid 1AC3
1704 C4H4O Furan 1A1C2
1705 CH3COCCH 3-butyn-2-one 1A'Cs
1706 C4H4S Thiophene 1A1C2v
1707 C4H4Se selenophene   
1708 C3H4O2 β–Propiolactone 1A'Cs
1709 C3H4O2 2-Propenoic acid 1A'Cs
1710 C3H4O2 Methyl glyoxal 1A'Cs
1711 C3H4O2 propanedial 1AC1
1712 C3H4O2 propenalol 1A'Cs
1713 HOCHCCHOH allenediol 1AC2
1714 C2H4O3 1,2,3-trioxolane 1A'Cs
1715 C2H4O3 trioxolane124 1AC2
1716 HOCH2COOH Hydroxyacetic acid 1ACs
1717 CH2CHCONH2 Acrylamide 1ACs
1718 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1719 CH3OCH2CN Methoxyacetonitrile 1AC1
1720 CH5N3S Hydrazinecarbothioamide 1AC1
1721 H2NCH2COOH Glycine 1A'Cs
1722 CH3SO2NH2 methanesulfonamide 1A'Cs
1723 C4H6O cis-2-butenal 1ACs
1724 C4H6O Cyclobutanone 1A1C2v
1725 C4H6O Furan, 2,3-dihydro- 1AC1
1726 C4H6O Furan, 2,5-dihydro- 1A1Cs
1727 CH2CHOCHCH2 Vinyl ether 1A1C2v
1728 CH2CHOCHCH2 Vinyl ether 1AC1
1729 CHOCHCHCH3 2-Butenal 1A'Cs
1730 C4H6S Thiophene, 2,3-dihydro- 1AC1
1731 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1732 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1733 CH2CHSCHCH2 Divinyl sulfide   
1734 C2H6N2O Urea, methyl- 1AC1
1735 C3H6O2 1,3-Dioxolane 1AC1
1736 CH3CH2COOH Propanoic Acid 1A'Cs
1737 CH3COOCH3 methyl acetate 1A'Cs
1738 HCOOC2H5 Ethyl formate 1A'Cs
1739 C2H6O2S Dimethyl sulfone 1A1C2v
1740 CH3SSSCH3 dimethyl trisulfide 1AC2
1741 C3H7NO dimethylformamide 1A'Cs
1742 C3H7NO dimethylformamide 1AC1
1743 C3H7NO Propanamide 1A'C1
1744 C2H3OC2H5 Ethene, ethoxy- 1AC1
1745 C4H8O Cyclobutanol 1A'C1
1746 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1747 CH3COCH2CH3 2-Butanone 1AC1
1748 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1749 CHOCH2CH2CH3 Butanal 1A'Cs
1750 C4H8S Thiophene, tetrahydro- 1AC1
1751 C3H8O2 1,3-Propanediol 1A1C1
1752 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1753 C3H8O2 Methane, dimethoxy- 1AC2
1754 C3H8O2 Methane, dimethoxy- 1A1C2v
1755 C3H8O2 Propylene glycol 1AC1
1756 C3H8S2 1,3-Propanedithiol 1A1C1
1757 C4H10O 1-Butanol 1A'Cs
1758 C4H10O 1-Propanol, 2-methyl- 1AC1
1759 C4H10O 2-Butanol, (.+/-.)- 1AC1
1760 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1761 C4H10O Ethoxy ethane 1A1C2v
1762 C4H10O Methyl propyl ether 1AC1
1763 C4H10O Propane, 2-methoxy- 1A'Cs
1764 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1765 C2H5SC2H5 Diethyl sulfide 1A1C2v
1766 C4H9SH 1-Butanethiol   
1767 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1768 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1769 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1770 FNO3 Fluorine nitrate 1A'Cs
1771 ClONO2 Chlorine nitrate 1A'Cs
1772 BrONO2 Bromine nitrate 1A'Cs
1773 TiCl4 Titanium tetrachloride 1A1Td
1774 ClO4- perchlorate anion 1A1Td
1775 BF4- tetrafluoroboron anion 1A1Td
1776 ClFO3 Perchloryl fluoride 1A1Cs
1777 SO2F2 Sulfuryl fluoride 1A1C2v
1778 SO2Cl2 Sulfuryl chloride 1A1C2v
1779 F3NO Nitrogen trifluoride oxide 1A1C3v
1780 F3PO Phosphoryl fluoride 1A1C3v
1781 Cl3PO Phosphoryl chloride 1A1C3v
1782 CF4 Carbon tetrafluoride 1A1Td
1783 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1784 SiF4 Silicon tetrafluoride 1A1Td
1785 CF2Cl2 difluorodichloromethane 1A1C2v
1786 TiF4 Titanium tetrafluoride 1A1Td
1787 CFCl3 Trichloromonofluoromethane 1A1C3v
1788 CF3Br Bromotrifluoromethane 1A1C3v
1789 GeF4 Germanium tetrafluoride 1A1Td
1790 CCl4 Carbon tetrachloride 1A1Td
1791 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1792 SiCl4 Silane, tetrachloro- 1A1Td
1793 CBrCl2F bromodichlorofluoromethane   
1794 CBrCl3 Methane, bromotrichloro- 1A1C3v
1795 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1796 GeCl4 Germanium Tetrachloride 1A1Td
1797 CBr2ClF dibromochlorofluoromethane   
1798 CBr2Cl2 dibromodichloromethane 1A1C2v
1799 CCl3I trichloroiodomethane   
1800 CFBr3 fluorotribromomethane 1A1C3v
1801 CFClBrI fluorochlorobromoiodomethane   
1802 CBr3Cl tribromochloromethane 1A1C3v
1803 CF2I2 difluorodiiodomethane   
1804 CBr4 Carbon tetrabromide 1A1Td
1805 CCl2I2 dichlorodiiodomethane   
1806 SiBr4 Silicon tetrabromide 1A1Td
1807 GeBr4 Germanium tetrabromide   
1808 CI4 tetraiodomethane   
1809 SiI4 silicon tetraiodide   
1810 ClOF3 Chlorine trifluoride oxide 1A'Cs
1811 SF4 Sulfur tetrafluoride 1A1C2v
1812 SeF4 Selenium tetrafluoride   
1813 SCl4 Sulfur tetrachloride   
1814 C2HF3 Trifluoroethylene 1A'Cs
1815 C2HF3+ Trifluoroethylene cation 2A"Cs
1816 CHClCCl2 Trichloroethylene 1A'Cs
1817 HClO4 perchloric acid 1ACs
1818 HSO3F Fluorosulfonic acid 1AC1
1819 CF3OH trifluoromethanol 1A'Cs
1820 CH2ClCCCl 1,3-dichloropropyne   
1821 CHCl2CCH 3,3-dichloropropyne   
1822 CHCl2CHO dichloroacetaldehyde 1AC1
1823 CHCl2CHO dichloroacetaldehyde   
1824 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1825 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1826 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1827 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1828 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1829 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1830 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1831 SiCl3CH3 methyltrichlorosilane 1A1C3v
1832 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1833 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1834 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1835 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1836 CH2FCH2CH2F 1,3-difluoropropane   
1837 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1838 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1839 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1840 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1841 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1842 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1843 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1844 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1845 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1846 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1847 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1848 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1849 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1850 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1851 XeF4 Xenon tetrafluoride   
1852 C2H2N2O Furazan   
1853 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1854 NH3BF3 Amminetrifluoroboron 1A1C3v
1855 C6H2 hexatriyne 1ΣgD∞h
1856 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1857 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1858 C6H4 Benzyne 1A1C2v
1859 C6H5 phenyl 2A1C2v
1860 C6H5- phenyl anion 1A1C2v
1861 C6H6 Prismane   
1862 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1863 C6H6 2,4-Hexadiyne 1A1'D3h
1864 C6H6 Benzene 1A1gD6h
1865 C6H6 Benzvalene 1A1C2v
1866 C6H6 Dewar Benzene   
1867 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1868 C6H6 Trimethylenecycopropane 1A'D3h
1869 C6H7+ benzene, protonated 1A1C2v
1870 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1871 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1872 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1873 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1874 C6H8 1,4-Cyclohexadiene 1AgC2v
1875 C6H8 3-Methylenecyclopentene 1AC1
1876 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1877 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1878 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1879 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1880 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1881 C6H10 1,4-Hexadiene, (E)- 1AC1
1882 C6H10 1,4-Hexadiene, (Z)- 1AC1
1883 C6H10 1,5-Hexadiene 1AgC2
1884 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1885 C6H10 1-Hexyne 1A'Cs
1886 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1887 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1888 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1889 C6H10 2-Hexyne 1A'C1
1890 C6H10 3-Hexyne 1A1C2v
1891 C6H10 cyclohexene 1AC2
1892 C6H10 Cyclopentene, 1-methyl- 1AC1
1893 C6H10 Cyclopentene, 3-methyl- 1AC1
1894 C6H10 Cyclopentene, 4-methyl- 1AC1
1895 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1896 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1897 C6H12 (E)-2-Hexene 1AC1
1898 C6H12 (E)-3-methylpent-2-ene 1AC1
1899 C6H12 (E)-hex-3-ene 1AGCi
1900 C6H12 (Z)-3-methylpent-2-ene 1AC1
1901 C6H12 (Z)-hex-2-ene 1AC1
1902 C6H12 (Z)-hex-3-ene 1AC2
1903 C6H12 2,3-dimethylbut-1-ene 1A'C2
1904 C6H12 Cyclohexane 1A1gChair
1905 C6H12 Cyclohexane 1Atwist boat
1906 C6H12 Cyclopentane, methyl- 1AC1
1907 C6H12 Ethylcyclobutane 1AC1
1908 C6H12 hex-1-ene 1A'Cs
1909 C6H14 Butane, 2,2-dimethyl- 1A'C1
1910 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1911 C6H14 Hexane 1AgC2h
1912 C6H14 Pentane, 2-methyl- 1AC1
1913 C6H14 Pentane, 3-methyl- 1A'Cs
1914 C4N2 2-Butynedinitrile 1ΣgD∞h
1915 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1916 C4H2N2 Fumaronitrile 1AgC2h
1917 C2H2N4 sym-tetrazine 1AgD2h
1918 C3H3N3 1,3,5-Triazine 1A1'D3h
1919 CH3N5 5-Aminotetrazole 1AC1
1920 C4H4N2 1,3-Diazine 1A1C2v
1921 C4H4N2 Pyrazine 1AgD2h
1922 C4H4N2 Pyridazine 1A1C2v
1923 C4H4N2 Succinonitrile 1AgC2h
1924 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1925 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1926 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1927 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1928 C5H5N Pyridine 1A1C2v
1929 B3N3H6 borazine 1A1'D3h
1930 C5H6N+ Pyridinium 1A1C2v
1931 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1932 C5H7N (E)-2-Pentenenitrile 1A'Cs
1933 C5H7N (E)-3-Pentenenitrile 1AC1
1934 C5H7N (Z)-2-Pentenenitrile 1AC1
1935 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1936 C5H7N Cyclobutanecarbonitrile 1A'Cs
1937 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1938 C5H9N Butanenitrile, 2-methyl- 1AC1
1939 C5H9N Pentanenitrile 1A'Cs
1940 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1941 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1942 C5H11N Cyclopentanamine 1A'Cs
1943 C5H11N Piperidine 1A'NH equatorial
1944 C5H11N Piperidine 1A'NH axial
1945 C4H12N2 1,2-Butanediamine 1AC1
1946 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1947 Na2CO3 Sodium Carbonate 1A1C2v
1948 C2O4-- oxalate anion 1A1D2d
1949 MgSO4 Magnesium Sulfate 1A1C2v
1950 N2O4 Dinitrogen tetroxide 1AgD2d
1951 C3H2O3 vinylene carbonate   
1952 C2H2O4 Oxalic Acid 1AgC2h
1953 C2H3NO3 Oxamic acid 1A'H out
1954 C2H3NO3 Oxamic acid 1A'H in
1955 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1956 C2H4N2O2 Oxalamide 1AgC2h
1957 C2H4N2S2 Ethanedithioamide 1AGC2h
1958 C2H4CO3 Ethylene carbonate 1A1C2v
1959 C2H4CO3 Ethylene carbonate 1AC2
1960 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1961 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1962 C2H4O4 Formic acid dimer 1AGC2h
1963 C4H5NO 3-Methylisoxazole 1AC1
1964 C4H5NO Isoxazole, 5-methyl- 1AC1
1965 C4H5NS 4-Methylthiazole 1AC1
1966 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1967 C5H6O 2H-Pyran   
1968 C5H6O 2-methylfuran 1A'Cs
1969 C5H6O 3-Methylfuran 1A'Cs
1970 C5H6O Pentadienal   
1971 C5H6S Thiophene, 2-methyl- 1A'Cs
1972 C5H6S Thiophene, 3-methyl- 1A'Cs
1973 C4H6O2 γ–Butyrolactone 1AC1
1974 C4H6O2 2,3-Butanedione 1AgC2h
1975 C4H6O2 2,3-Butanedione 1AC2
1976 C4H6O2 2,3-Butanedione 1AgCi
1977 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1978 C4H6O2 Crotonic Acid 1A'Cs
1979 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1980 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1981 C4H6OS Vinyl sulfoxide 1A'Cs
1982 CH6N4S Carbonothioic dihydrazide 1AC2
1983 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1984 C2H6N2O2 Dimethylnitroamine 1AC1
1985 C3H6O3 1,3,5-Trioxane 1A1C1
1986 C3H6S3 1,3,5-Trithiane 1A1C3v
1987 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1988 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1989 C4H7NO 2-Pyrrolidinone 1AC1
1990 C4H7NO Ethoxyacetonitrile 1A'Cs
1991 C4H7NO Methacrylamide 1AC1
1992 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1993 C3H7ONO Propyl nitrite 1A'Cs
1994 C3H7ONO Propyl nitrite 1AC1
1995 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1996 NH2COOC2H5 Urethane 1AC1
1997 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1998 C5H8O Cyclopentanone 1AC2
1999 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2000 C5H8O Methyl cyclopropyl ketone 1A'Cs
2001 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2002 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2003 NH2CONHC2H5 Urea, ethyl- 1AC1
2004 C4H8O2 1,3-Dioxane 1A'Cs
2005 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2006 C4H8O2 1,4-Dioxane 1AgC2h
2007 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2008 C4H8O2 Ethyl acetate 1A'Cs
2009 C4H8OS s-Ethyl thioacetate 1AC1
2010 C3H8O3 1,2,3-Propanetriol 1AC1
2011 C3H8O2S (Methylsulfonyl)ethane 1AC1
2012 C4H9NO Butanamide 1AC1
2013 C4H9NO Propanamide, 2-methyl- 1AC1
2014 C5H10O 2-Butanone, 3-methyl- 1AC1
2015 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2016 C5H10O 2-methylbutyraldehyde 1AC1
2017 C5H10O 3-Pentanone 1A1C2v
2018 C5H10O Cyclopentanol 1AC1
2019 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2020 C5H10O Pentanal 1A'C1
2021 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2022 C5H10S 3-Ethylthio-1-propene 1A'C1
2023 C5H10S Cyclopentanethiol 1AC1
2024 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2025 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2026 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2027 C4H10O2 1,3-Butanediol 1AC1
2028 C4H10O2 1,4-Butanediol 1AgC2h
2029 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2030 C4H10OS Diethyl sulfoxide 1AC1
2031 C4H10S2 1,4-Butanedithiol 1AgC2h
2032 C4H11NO Diethylhydroxylamine 1A'Cs
2033 C5H12O 1-Butanol, 2-methyl- 1AC1
2034 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2035 C5H12O 1-Pentanol 1A'Cs
2036 C5H12O 2-Butanol, 3-methyl- 1AC1
2037 C5H12O 2-Pentanol 1AC1
2038 C5H12O Butane, 1-methoxy- 1A'Cs
2039 C5H12O Propane, 1-ethoxy- 1A'Cs
2040 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2041 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2042 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2043 C5H12S 1-Pentanethiol 1A'C1
2044 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2045 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2046 C5H12S Butane, 1-(methylthio)- 1A'Cs
2047 C5H12S Ethyl propyl sulfide 1A'Cs
2048 C5H12S Propane, 2-(ethylthio)- 1A'C1
2049 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2050 C4F2 difluorobutadiyne   
2051 ClCOClCO Oxalyl chloride 1AGC2h
2052 CF3CN Acetonitrile, trifluoro- 1A1C3v
2053 B2F4 Diboron tetrafluoride 1AD2
2054 B2Cl4 Diboron tetrachloride 1A1D2
2055 C2F4 Tetrafluoroethylene 1AgD2h
2056 C2ClF3 Ethene, chlorotrifluoro-   
2057 CF2CCl2 difluorodichloroethylene 1A1C2v
2058 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2059 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2060 C2Cl4 Tetrachloroethylene 1AgD2h
2061 C2Br4 tetrabromoethene   
2062 CF3OF Trifluoromethylhypofluorite 1A'Cs
2063 SiF5- silicon pentafluoride anion   
2064 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2065 PF5 Phosphorus pentafluoride 1A1'D3h
2066 AsF5 Arsenic pentafluoride 1A1'D3h
2067 PCl5 Phosphorus pentachloride 1A1'C4v
2068 SF5 Sulfur pentafluoride 2A1C4v
2069 SF5+ pentafluoro sulfur cation 1A1'D3h
2070 ClF5 chlorinepentafluoride 1A1C4v
2071 IF5 pentafluoroiodine   
2072 CF3CHO trifluoroacetaldehyde 1A'Cs
2073 CCl3CHO trichloroacetaldehyde 1A'Cs
2074 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2075 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2076 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2077 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2078 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2079 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2080 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2081 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2082 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2083 CF3COOH trifluoroacetic acid 1A'Cs
2084 C4H3ClO Furan, 2-chloro 1A'Cs
2085 C4H3ClO Furan,3-chloro 1A'Cs
2086 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2087 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2088 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2089 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2090 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2091 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2092 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2093 C5H11Cl Pentane, 1-chloro- 1A'Cs
2094 C4H8O2 Butanoic acid 1AC1
2095 C6H5CH2 benzyl radical 2B1Cs
2096 C7H7 cycloheptatrienyl radical 2A2C2v
2097 C7H7+ cycloheptatrienyl cation 1A1'D7h
2098 C6H5CH3 toluene 1A'Cs
2099 C7H8 Norbornadiene 1A1C2v
2100 C7H12 Norbornane 1A1C2v
2101 C7H14 cycloheptane 1AC2
2102 C7H16 2-methylhexane 1AC1
2103 C7H16 3-methylhexane 1AC1
2104 C7H16 heptane 1A1C2v
2105 CH(CN)3 tricyanomethane   
2106 HN=C=C(CN)2 Dicyanoketenimine   
2107 C6H5NH2 aniline 1A'Cs
2108 C6H13N cyclohexanamine 1AC1
2109 C6H15N triethylamine 1AC3
2110 N2O5 Dinitrogen pentoxide  C2
2111 C4H2O3 Maleic Anhydride 1A1C2v
2112 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2113 C5H4O2 furfural 1A'OCCO cis
2114 C5H4O2 furfural 1A'OCCO trans
2115 C6H5O phenoxy radical 2B1C2v
2116 C6H5OH phenol 1A'Cs
2117 C6H6O 2,5-Cyclohexadienone 1A1C2v
2118 HO2CCHNH2CH2OH Serine 1AC1
2119 C5H8O2 Acetylacetone 1AC2
2120 C7H10 Norbornene   
2121 C6H10O cyclohexanone 1A'Cs
2122 C6H12O Oxepane   
2123 C3H7OC3H7 di-n-propyl ether 1A1C2v
2124 C3H7OC3H7 di-n-propyl ether 1AC2
2125 F2CCCF2 tetrafluoroallene   
2126 CF3COO- trifluoro acetate anion 1A'Cs
2127 CF3COF trifluoroacetyl fluoride 1A'Cs
2128 PF6 Hexafluorophosphate neutral 2B2C2v
2129 PF6- Hexafluorophosphate ion 1A1GOh
2130 SF6 Sulfur Hexafluoride 1A1GOh
2131 SeF6 Selenium hexafluoride 1A1GOh
2132 SF5Cl sulfur chloropentafluoride 1A1C4v
2133 CF3CHF2 pentafluoroethane 1A'Cs
2134 C6H5F Fluorobenzene 1A1C2v
2135 C6H5Cl chlorobenzene 1A1C2v
2136 C6H5Br bromobenzene 1A1C2v
2137 C8H6 Calicene 1A1C2v
2138 C6H5CCH phenylacetylene 1A1C2v
2139 C8H6 benzocyclobutadiene 1A1C2v
2140 C8H6 Pentalene 1AgC2h
2141 C6H5CHCH2 Styrene 1A'Cs
2142 C8H8 cubane 1A1GOh
2143 C8H8 cyclooctatetraene 1A1D2d
2144 C6H5CH2CH3 Ethylbenzene 1A'Cs
2145 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2146 C8H14 Bicyclo[2.2.2]octane 1A1D3
2147 C8H16 cyclooctane 1A1D4d
2148 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2149 C8H18 Octane 1AGC2h
2150 C6H5CN phenyl cyanide 1A1C2v
2151 C6H12N2 Triethylenediamine 1A1'D3h
2152 C6H12N2 Triethylenediamine 1A1D3
2153 S4N4 Tetrasulfur tetranitride   
2154 S8 Octasulfur 1A1D4d
2155 C6H4O2 parabenzoquinone 1AgD2h
2156 C6H5CHO benzaldehyde 1A'Cs
2157 C6H5OCH3 Anisole 1A'Cs
2158 C5H9NO2 Proline 1AC1
2159 C6H12O2 Methyl pivalate 1AC1
2160 C6H12O2 Hexanoic acid 1A1Cs
2161 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2162 C4F4 tetrafluorcyclobutadiene 1AGC2h
2163 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2164 CF3CF2Cl pentafluorochloroethane 1A'Cs
2165 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2166 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2167 C2F6 hexafluoroethane 1A1gD3d
2168 C2Cl6 hexachloroethane 1A1gD3d
2169 C6H4F2 orthodifluorobenzene 1A1C2v
2170 C6H4F2 1,4-difluorobenzene 1AgD2h
2171 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2172 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2173 C6H4Cl2 1,4-dichlorobenzene   
2174 C6H5NO nitrosobenzene 1A'Cs
2175 C9H8 Indene 1A'Cs
2176 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2177 C9H12 n-propyl benzene 1A'Cs
2178 C9H20 Nonane 1A1C2v
2179 C(CN)4 tetracyanomethane 1A1Td
2180 C5H4N4 purine 1ACs
2181 C8H7N Indole 1A'Cs
2182 C3H3N3O3 cyanuric acid 1A1'D3h
2183 C6H5NO2 Nitrobenzene 1A1C2v
2184 C6H5COOH benzoic acid 1A'Cs
2185 CH3COC6H5 acetophenone 1AC1
2186 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2187 C3F6 hexafluoropropene   
2188 C6H3F3 Benzene trifluoride 123 1A1C2v
2189 C8H18O 1-Octanol   
2190 C10H8 Azulene 1A1C2v
2191 C10H8 naphthalene 1AgD2h
2192 C10H10 bullvalene   
2193 C10H16 adamantane 1A1Td
2194 C6N4 Tetracyanoethylene 1AGD2h
2195 C10H22 Decane 1AGC2h
2196 C4F6 perfluorobutadiene 1AgC2h
2197 C4F6 perfluorobutadiene 1AC2
2198 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2199 C3F8 perfluoropropane 1A1C2v
2200 B12H12-- Dodecahydrododecaborate(2-)   
2201 C12H8 biphenylene 1AgD2h
2202 C12H10 Heptalene 1AC2
2203 C6H12O6 Inositol 1A1GD3d
2204 C6F6 hexafluorobenzene 1A1GD6h
2205 S2F10 disulphur decafluoride   
2206 C13H10 Fluorene   
2207 C14H10 Anthracene 1AgD2h
2208 C14H14 Bibenzyl 1AC2
2209 C12H10N2 azobenzene 1AGC2h
2210 C6H5COC6H5 benzophenone 1AC2
2211 C16H10 Pyrene 1AgD2h
2212 C19H16 Triphenylmethane 1AC3
2213 C24H12 Coronene 1A1GD6h
2214 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 He- Helium atom anion he-  
4 HeH Helium hydride heh  
5 Zn- Zinc atom anion zn-  
6 Zn+ Zinc atom cation zn+  
7 Ti- Titanium atom anion ti-  
8 Ti+ Titanium atom cation ti+  
9 Cr Chromium atom cr  
10 Mn Manganese atom mn  
11 I Iodine atom iodine  
12 HI Hydrogen iodide hi  
13 HI+ Hydrogen iodide cation hi+  
14 H2I+ Iodonium h2i+  
15 Ne- Neon atom anion ne-  
16 Ar- Argon atom anion ar-  
17 Fe Iron atom fe  
18 Co Cobalt atom cobalt  
19 Ni Nickel atom ni  
20 Cu2 Copper diatomic cu2  
21 Mg2- magnesium diatomic anion mg2-  
22 CuCH3 monomethyl copper cuch3  
23 ZnCH3 Zinc monomethyl znch3  
24 TiN Titanium mononitride tin  
25 SbN Antimony nitride sbn  
26 NaO+ sodium oxide cation nao+  
27 CaOH Calcium monohydroxide caoh  
28 H2ONH3 Water Ammonia Dimer h2onh3  
29 KF Potassium Fluoride kf  
30 KCl Potassium Chloride kcl  
31 KBr Potassium Bromide kbr  
32 KI Potassium Iodide ki  
33 CaF Calcium monofluoride caf  
34 CaCl calcium monochloride cacl  
35 ZnF- Zinc monofluoride anion znf-  
36 ZnF+ Zinc monofluoride cation znf+  
37 SbF Antimony monofluoride sbf  
38 SbCl Antimony monochloride sbcl  
39 ClF- clorine monofluoride anion clf-  
40 IF Iodine monofluoride if  
41 ICl Iodine monochloride icl  
42 IBr Iodine monobromide ibr  
43 I2 Iodine diatomic i2  
44 FHF Hydrogen difluoride fhf  
45 CH3I methyl iodide ch3i  
46 CuCN Copper cyanide cucn  
47 HCNN diazomethyl radical hcnn  
48 CH2NN diazomethane ch2nn  
49 NH2BHNH2 diaminoborane nh2bhnh2  
50 NH2CH2NH3+ diaminoethane, protonated pdam  
51 CS2H+ Carbon disulfide, protonated cs2h+  
52 HNNO nitrosoazane hnno  
53 CH3CO- Acetyl anion ch3co-  
54 NH3CHO+ Formamide, N-Protonated nh3cho+  
55 H2OH2CO water formaldehyde dimer h2oh2co  
56 CH3OHH2O methanol water dimer ch3ohh2o  
57 H2OCH3OH water methanol dimer h2och3oh  
58 ZnCl2 Zinc dichloride zncl2  
59 CaF2 Calcium difluoride caf2  
60 CH2CHF+ fluoroethene cation ch2chf+  
61 CH3SiFH2 fluoromethylsilane ch3sifh2  
62 B(CH3)3 trimethylborane bme3  
63 SiH(CH3)3 trimethylsilane trimsi  
64 C3H7N Azetidine azet  
65 As(CH3)3 trimethyl arsine tmas  
66 Li2O2 dilithium dioxide li2o2  
67 C2H2CO cyclopropenone c2h2co  
68 HCCCHO 2-propynal hcccho  
69 C2H2O2+ Ethanedial cation c2h2o2+  
70 H2CS3 thiocarbonic acid h2cs3  
71 C3H4O 2-Propyn-1-ol c107197  
72 C3H4O Methylketene c6004440  
73 NH2CONH2+ Urea cation urea+  
74 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
75 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
76 HCOOHH2O Formic acid water dimer hcoohh2o  
77 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
78 CH3COHCH3+ acetone, protonated acetoneh+  
79 H2OCH3OCH3 water dimethylether dimer h2och3och3  
80 Na2F2 Sodium Fluoride Dimer na2f2  
81 AlBr3 Aluminum Bromide albr3  
82 ClO3 Chlorine trioxide clo3  
83 BrO3- Bromate anion bro3-  
84 AsBr3 Arsenic tribromide asbr3  
85 CHCl2I dichloroiodomethane chcl2i  
86 CHI3 Iodoform chi3  
87 C2H2Br2 1,1-dibromoethene c2h2br2  
88 CH2FCHO Fluoroacetaldehyde ch2fcho  
89 CH2CFCH3 2-fluoropropene 2fpro  
90 C3H9O+ trimethyl oxonium cation c3h9o+  
91 C5H7 1,3-pentadienyl radical pdyl  
92 C5H8 1,3-Butadiene, 2-methyl- c78795  
93 CH3CCCH2CH3 2-Pentyne 2pentyne  
94 C2H3N3 1H-1,2,4-Triazole c288880  
95 C4H5N 2H-pyrrole pyrrole2  
96 C4H5N 3H-pyrrole pyrrole3  
97 CH2CHCH2CN Allylcyanide ch2chch2cn  
98 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
99 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
100 CH3C(O)OO acetyl peroxy radical ch3coo2  
101 C4H4O+ Furan cation furan+  
102 C4H8O Furan, tetrahydro- thf  
103 C4H10O+ 1-Butanol cation butanol1+  
104 CCl4+ Carbon tetrachloride cation ccl4+  
105 CF3I trifluoroiodomethane cf3i  
106 CBr3I tribromoiododmethane cbr3i  
107 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
108 CHClCCHCl 1,3-dichloroallene chclcchcl  
109 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
110 NH3BCl3 Amminetrichloroboron nh3bcl3  
111 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
112 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
113 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
114 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
115 C4H9F 1-fluorobutane butaf1  
116 CH3CHFCH2CH3 2-fluorobutane butaf2  
117 C6H6 3,4-Dimethylenecyclobutene cb34m  
118 C6H6+ Benzene cation c6h6+  
119 C6H8 1,3-Cyclohexadiene cyhexadiene13  
120 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
121 C6H12 2,3-dimethyl-but-2-ene tmeet  
122 C6H12 3-methylenepentane c760214  
123 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
124 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
125 C5H5N E-2,4-pentadienenitrile bdcn  
126 C6H6 Fulvene fulvene  
127 Li2CO3 Lithium Carbonate li2co3  
128 C4H4O2 2(5H)-Furanone furanone  
129 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
130 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
131 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
132 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
133 HCONH2CN2H4 formamide aminomethanimine dimer d13  
134 CH3CH(NH2)COOH Alanine alanine  
135 CH3NHCH2COOH Sarcosine sarcosine  
136 NH2CH2CH2COOH β–alanine betaalanine  
137 C5H10O 2-Pentanone mpk  
138 C5H12O 3-Pentanol pentan3ol  
139 C5H12S 2-Butanethiol, 2-methyl- c1679090  
140 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
141 C2F4+ Tetrafluoroethylene cation c2f4+  
142 C2FCl3 fluorotrichloroethene c2fcl3  
143 SbCl5 Antimony pentachloride sbcl5  
144 BrF5 bromine pentafluoride brf5  
145 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
146 C7H8 cycloheptatriene cht  
147 C7H8 Quadricyclane qucy  
148 C6H7N 2-Methylpyridine mp  
149 C5H5NO 2(1H)-Pyridinone c72762006  
150 C5H5NO 2(3H)-Pyridinone c9000048  
151 C5H5NO 2(5H)-Pyridinone c9000037  
152 C5H5NO 2-Pyridinol c109104  
153 C5H5NO 3(2H)-Pyridinone c9000004  
154 C5H5NO 3(4H)-Pyridinone c9000026  
155 C5H5NO 3(6H)-Pyridinone c9000015  
156 C5H5NO 3-Pyridinol c109002  
157 C5H5NO 4(1H)-Pryidinone c9000060  
158 C5H5NO 4(3H)-Pryidinone c9000059  
159 C5H5NO 4-Pyridinol c626642  
160 C6H6O 2,4-Cyclohexadienone c24599573  
161 C6H5SH Benzenethiol phsh  
162 C4H8O2S Sulfolane sulfolane  
163 CH(C2H3)3 trivinyl methane tvm  
164 C6H12O hexanal c6h12o  
165 CF3COCl trifluoroacetyl chloride cf3cocl  
166 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
167 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
168 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
169 CCl3CHCl2 pentachloroethane ccl3chcl2  
170 CH3C6H4CH3 meta-xylene mxylene  
171 CH3C6H4CH3 paraxylene pxylene  
172 C4O4-- squarate dianion c4o4--  
173 C4H4N2O2 Uracil uracil  
174 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
175 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
176 IF7 Iodine heptafluoride if7  
177 C6H4F2 metadifluorobenzene mdfb  
178 Fe(CO)5 Iron pentacarbonyl ipc  
179 Fe(C5H5)2 ferrocene fecp2  
180 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
181 C12H8 Acenaphthylene acenaph  
182 C12H10 biphenyl biphenyl  
183 C14H10 Phenanthrene phenanthrene  
184 C18H12 Tetracene tetracene