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List of which calculations are completed at BLYP /3-21G

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
15 HeH+ Helium hydride cation 1ΣC∞v
16 He2+ helium diatomic cation 2ΣuD∞h
17 Li Lithium atom 2SKh
18 Li- Lithium atom anion 1SKh
19 Li+ Lithium atom cation 1SKh
20 Na Sodium atom 2SKh
21 Na- Sodium atom anion 1SKh
22 Na+ Sodium atom cation 1SKh
23 K Potassium atom 2SKh
24 K- Potassium atom anion 1SKh
25 K+ Potassium atom cation 1SKh
26 Cu Copper atom 2SKh
27 Cu- Copper atom anion 1SKh
28 Cu+ Copper atom cation 1SKh
29 LiH Lithium Hydride 1ΣC∞v
30 LiH- lithium hydride anion 2ΣC∞v
31 LiH+ lithium hydride cation 2ΣC∞v
32 NaH sodium hydride 1ΣC∞v
33 NaH- sodium hydride anion 2ΣC∞v
34 NaH+ sodium hydride cation 2ΣC∞v
35 KH Potassium hydride 1ΣC∞v
36 KH+ Potassium hydrogen cation 2ΣC∞v
37 CuH Copper monohydride 1ΣC∞v
38 Be Beryllium atom 1SKh
39 Be- Beryllium atom anion 2PKh
40 Be+ Beryllium atom cation 2SKh
41 Mg Magnesium atom 1SKh
42 Mg- Magnesium atom anion 2PKh
43 Mg+ Magnesium atom cation 2SKh
44 Ca Calcium atom 1SKh
45 Ca- Calcium atom anion 2DKh
46 Ca+ Calcium atom cation 2SKh
47 Zn Zinc atom 1SKh
48 BeH beryllium monohydride 2ΣC∞v
49 BeH- berylium monohydride anion 1ΣC∞v
50 BeH+ beryllium monohydride cation 1ΣC∞v
51 MgH magnesium monohydride 2ΣC∞v
52 MgH- magnesium monohydride anion 1ΣC∞v
53 MgH+ magnesium monohydride cation 1ΣC∞v
54 CaH Calcium monohydride 2ΣC∞v
55 CaH+ Calcium monohydride cation 2ΣC∞v
56 TiH Titanium monohydride 4ΦC∞v
57 ZnH Zinc monohydride 2ΣC∞v
58 ZnH+ Zinc, protonated   
59 BeH2 beryllium dihydride 1ΣgD∞h
60 BeH2+ Beryllium dihydride cation 2ΣC∞v
61 BeH2+ Beryllium dihydride cation 2ΣuD∞h
62 BeH2+ Beryllium dihydride cation   
63 MgH2 magnesium dihydride 1ΣgD∞h
64 CaH2 Calcium Hydride 1ΣgD∞h
65 ZnH2 Zinc hydride 1A1C2v
66 B Boron atom 2PKh
67 B Boron atom 4PKh
68 B- Boron atom anion 3PKh
69 B+ Boron atom cation 1SKh
70 Al Aluminum atom 2PKh
71 Al- Aluminum atom anion 3PKh
72 Al+ Aluminum atom cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH aluminum monohydride 1ΣC∞v
84 AlH- aluminum monohydride anion 2ΠC∞v
85 AlH+ aluminum monohydride cation 2ΣC∞v
86 ScH Scandium monohydride 1ΣC∞v
87 ScH+ Scandium monohydride cation 2ΣC∞v
88 GaH Gallium monohydride 1ΣC∞v
89 GaH+ Gallium monohydride cation 2ΣC∞v
90 BH2 boron dihydride 2A1C2v
91 BH2- boron dihydride anion 3B1C2v
92 BH2- boron dihydride anion 1A1C2v
93 BH2+ Boron dihydride cation 1ΣgD∞h
94 AlH2 aluminum dihydride 2A1C2v
95 AlH2- aluminum dihydride anion 1A1C2v
96 AlH2+ aluminum dihydride cation 1ΣgD∞h
97 BH3 boron trihydride 1A1'D3h
98 BH3- boron trihydride anion 2A2"D3h
99 BH3+ boron trihydride cation 2E'D3h
100 BH3+ boron trihydride cation 2B2C2v
101 BH3+ boron trihydride cation  C2v
102 AlH3 aluminum trihydride 1A1'D3h
103 AlH3- aluminum trihydride anion 2A2"D3h
104 AlH3- aluminum trihydride anion  C3v
105 AlH3+ aluminum trihydride cation 2ED3h
106 AlH3+ aluminum trihydride cation 2A1C2v
107 ScH3 Scandium trihydride 1A1'D3h
108 ScH3 Scandium trihydride 1A1C3v
109 GaH3 Gallium trihydride 1A1'D3h
110 BH4 borohydride 2B2C2v
111 BH4- borohydride anion 1A1Td
112 AlH4- Aluminum tetrahydride anion 1A1Td
113 C Carbon atom 3P0Kh
114 C Carbon atom 3P1Kh
115 C- Carbon atom anion 4SKh
116 C- Carbon atom anion 2DKh
117 C+ Carbon atom cation 2PKh
118 Si Silicon atom 3PKh
119 Si Silicon atom 1SKh
120 Si- Silicon atom anion 4SKh
121 Si+ Silicon atom cation 2PKh
122 Ti Titanium atom 3FKh
123 Ge Germanium atom 3PKh
124 Ge- Germanium anion 4SKh
125 Ge+ Germanium cation 2PKh
126 Sn Tin atom   
127 Sn+ Tin cation   
128 CH Methylidyne 2Π1/2C∞v
129 CH Methylidyne 4Σ-C∞v
130 CH- methylidyne anion 3ΣC∞v
131 CH+ Methylidyne cation 1ΣC∞v
132 SiH Silylidyne 2ΠC∞v
133 SiH- silicon monohydride anion 3ΣC∞v
134 SiH+ silicon monohydride cation 1ΣC∞v
135 GeH germylidene 2ΠC∞v
136 GeH+ Germaniun monohyrdide cation 1ΣC∞v
137 CH2 Methylene 3B1C2v
138 CH2 Methylene 3ΣGD∞h
139 CH2 Methylene 1A1C2v
140 CH2- methylene anion 2B1C2v
141 CH2+ methylene cation 2A1C2v
142 CH2+ methylene cation 2ΠD∞h
143 SiH2 silicon dihydride 1A1C2v
144 SiH2 silicon dihydride 3B1C2v
145 SiH2- silicon dihydride anion 2B1C2v
146 SiH2+ silicon dihydride cation 2A1C2v
147 GeH2 germylene 1A1C2v
148 GeH2- germylene anion 2B1C2v
149 CH3 Methyl radical 2A1D3h
150 CH3- methyl anion 1A1C3v
151 CH3+ methyl cation 1A1'D3h
152 SiH3 Silyl radical 2A1C3v
153 SiH3- Silyl anion 1A1C3v
154 SiH3+ Silyl cation 1A1'D3h
155 GeH3 Germyl radical 2A1C3v
156 GeH3+ germyl cation 1A1'D3h
157 CD4 methane-d4 1A1Td
158 CH2D2 methane-d2 1A1C2v
159 CH3D methane-d 1A1C3v
160 CH4 Methane 1A1Td
161 CH4- Methane anion 2A1Td
162 CH4- Methane anion 2A1C3v
163 CH4+ Methane cation 2B1C2v
164 CH4+ Methane cation 2T2Td
165 CH4+ Methane cation 2B2D2d
166 CHD3 methane-d3 1A1C3v
167 SiH2D2 silane-d2   
168 SiH4 Silane 1A1Td
169 GeH4 Germane 1A1Td
170 SnH4 Stannane   
171 SiH5+ Silane, protonated   
172 N Nitrogen atom 4SKh
173 N- Nitrogen atom anion 3SKh
174 N+ Nitrogen atom cation 3PKh
175 P Phosphorus atom 4SKh
176 P- Phosphorus atom anion 3PKh
177 P+ Phosphorus atom cation 3PKh
178 V Vanadium atom 4FKh
179 V+ Vanadium atom cation 5DKh
180 As Arsenic atomic 4SKh
181 As- Arsenic anion 3PKh
182 As+ Arsenic cation 3PKh
183 Sb Antimony atom   
184 NH Imidogen 3Σ-C∞v
185 NH Imidogen 1Σ+C∞v
186 NH- Imidogen anion 2ΠC∞v
187 NH+ imidogen cation 2ΠC∞v
188 PH phosphorus monohydride 3Σ-C∞v
189 PH phosphorus monohydride 1ΔC∞v
190 PH- phosphorus monohydride anion 2ΠC∞v
191 PH+ phosphorus monohydride cation 2ΠC∞v
192 AsH Arsenic monohydride 3ΣC∞v
193 AsH Arsenic monohydride 1ΣC∞v
194 AsH+ Arsenic monohydride cation 2ΠC∞v
195 SbH Antimony monohydride   
196 ND2 Amidogen-d2 2B1C2v
197 NH2 Amino radical 2B1C2v
198 NH2- amino anion 1A1C2v
199 NH2+ Amino cation 3B1C2v
200 NH2+ Amino cation 1A1C2v
201 PH2 Phosphino radical 2B1C2v
202 PH2- Phosphino anion 1A1C2v
203 PH2+ Phosphino cation 1A1C2v
204 AsH2 Arsenic dihydride 2A1C2v
205 AsH2+ Arsenic dihydride cation 1A1C2v
206 ND3 Ammonia-d3 1A1C3v
207 NH3 Ammonia 1A1C3v
208 NH3- Ammonia anion 2A1C3v
209 NH3+ ammonia cation 2A2"D3h
210 PH3 Phosphine 1A1C3v
211 PH3+ Phosphine cation 2A1C3v
212 AsH3 Arsine 1A1C3v
213 AsH3+ Arsine cation 2A1C3v
214 SbH3 Stibine   
215 AsH4+ Arsonium   
216 NH4 Ammonium radical   
217 NH4+ ammonium cation 1A1Td
218 PH4 Phosphoranyl radical   
219 PH4+ phosphonium cation   
220 O Oxygen atom 3SKh
221 O- Oxygen atom anion 2PKh
222 O+ Oxygen atom cation 4SKh
223 S Sulfur atom 3PKh
224 S Sulfur atom   
225 S- Sulfur atom anion 2PKh
226 S+ Sulfur atom cation 4SKh
227 Se Selenium atom 3PKh
228 Se- Selenium atom anion 2PKh
229 Se+ Selenium atom cation 4SKh
230 Te Tellurium atom   
231 Te+ Tellurium atom cation   
232 DO Hydroxyl-d 2ΠC∞v
233 OH Hydroxyl radical 2ΠC∞v
234 OH- hydroxide anion 1ΣC∞v
235 OH+ hydoxyl cation 3ΣC∞v
236 OH+ hydoxyl cation 1ΣC∞v
237 DS Mercapto-d 2ΠC∞v
238 HS Mercapto radical 2ΠC∞v
239 HS- mercapto anion 1ΣC∞v
240 HS+ sulfur monohydride cation 3ΣC∞v
241 CrH Chromium hydride 6ΣC∞v
242 CrH+ Chromium hydride cation 5ΣC∞v
243 HSe Selenium monohydride 2ΠC∞v
244 HSe- selenium monohydride anion 1ΣC∞v
245 HSe+ selenium monohydride cation 3ΣC∞v
246 HSe+ selenium monohydride cation 1ΣC∞v
247 TeH Telluryl radical   
248 D2O Deuterium oxide 1A1C2v
249 H2O Water 1A1C2v
250 H2O- water anion 2A1C2v
251 H2O- water anion 2A'Cs
252 H2O+ water cation 2B1C2v
253 HDO Water-d1 1A1C2v
254 D2S Hydrogen sulfide-d2 1A1C2v
255 H2S Hydrogen sulfide 1A1C2v
256 H2S- Hydrogen sulfide anion 2A'Cs
257 H2S+ Hydrogen sulfide cation 2B1C2v
258 H2Se Hydrogen selenide 1A1C2v
259 H2Se+ Hydrogen selenide cation 2B1C2v
260 H2Te Hydrogen Telluride   
261 H3O+ hydronium cation 1A1C3v
262 H3S+ Sulfonium cation 1A1C3v
263 H3Se+ Hydrogen Selenide, protonated 1A1C3v
264 F Fluorine atom 2PKh
265 F- Fluorine atom anion 1SKh
266 F+ Fluorine atom cation 3SKh
267 F+ Fluorine atom cation 1DKh
268 Cl Chlorine atom 2PKh
269 Cl- Chlorine atom anion 1SKh
270 Cl+ Chlorine atom cation 3PKh
271 Cl+ Chlorine atom cation 1DKh
272 Br Bromine atom 2PKh
273 Br- Bromine atom anion 1SKh
274 Br+ Bromine atom cation 3PKh
275 I Iodine atom 2PKh
276 I- Iodine atom anion 1SKh
277 I+ Iodine atom cation 3PKh
278 DF Hydrofluoric acid-d 1ΣC∞v
279 HF Hydrogen fluoride 1ΣC∞v
280 HF- hydrogen fluoride anion 2ΣC∞v
281 HF+ hydrogen fluoride cation 2ΠC∞v
282 DCl Hydrochloric acid-d 1ΣC∞v
283 HCl Hydrogen chloride 1ΣC∞v
284 HCl- hydrogen chloride anion 2ΣC∞v
285 HCl+ hydrogen chloride cation 2ΠC∞v
286 HBr hydrogen bromide 1ΣC∞v
287 HBr- hydrogen bromide anion 2ΣC∞v
288 HBr+ hydrogen bromide cation 2ΠC∞v
289 HI Hydrogen iodide 1ΣC∞v
290 H2F+ dihydrogen fluoride cation 1A1C2v
291 H2Cl+ dihydrogen monochloride cation 1A1C2v
292 H2Br+ protonated hydrogen bromide 2A1C2v
293 Ne Neon atom 1SKh
294 Ne Neon atom   
295 Ne- Neon atom anion 2SKh
296 Ne+ Neon atom cation 2PKh
297 Ar Argon atom 1SKh
298 Ar- Argon atom anion 2SKh
299 Ar+ Argon atom cation 2PKh
300 Kr Krypton atom 1SKh
301 Kr+ Krypton cation 2PKh
302 Xe Xenon atom 1SKh
303 HeLi+ Helium Lithium cation   
304 NeH neon hydrogen 2ΣC∞v
305 NeH+ neon hydrogen cation 1ΣC∞v
306 ArH+ Argon hydride cation 1ΣC∞v
307 KrH+ Protonated Krypton 1ΣC∞v
308 XeH+ Xenon, protonated 1ΣC∞v
309 H2Ar H2 Ar dimer 1ΣC∞v
310 Li2 Lithium diatomic 1ΣgD∞v
311 Li2- lithium diatomic anion 2ΣuD∞h
312 NaLi lithium sodium 1ΣC∞v
313 NaLi- lithium sodium anion 2ΣC∞v
314 NaLi+ lithium sodium cation 2ΣC∞v
315 LiK Lithium Potassium 1ΣC∞v
316 Na2 Sodium diatomic 1ΣgD∞h
317 Na2- sodium diatomic anion 2ΣuD∞h
318 Na2+ sodium diatomic cation 2ΣgD∞h
319 NaK Sodium Potassium 1ΣC∞v
320 NaK+ Sodium Potassium diatomic cation 1
321 K2 Potassium diatomic 1ΣgD∞h
322 Cu2 Copper diatomic 1ΣgD∞h
323 LiBe Lithium Beryllium 2ΣC∞v
324 LiMg Lithium magnesium 2ΣC∞v
325 NaBe Sodium Beryllium 2ΣC∞v
326 NaMg Sodium Magnesium 2ΣC∞v
327 Be2 Beryllium diatomic 1ΣgD∞h
328 Be2 Beryllium diatomic 3ΠgD∞h
329 Be2- Beryllium diatomic anion 2ΠuD∞h
330 Be2+ Beryllium diatomic cation 2ΣuD∞h
331 BeMg Beryllium Magnesium 1ΣC∞v
332 Mg2 Magnesium diatomic 1ΣgD∞h
333 Mg2- magnesium diatomic anion 2ΠUD∞h
334 Mg2+ magnesium diatomic cation 2ΣuD∞h
335 Ca2 Calcium diatomic 1ΣGD∞h
336 LiB Lithium boride 3ΠC∞v
337 LiAl Lithium Aluminum   
338 NaAl Sodium aluminum 1ΣC∞v
339 BeB Beryllium monoboride 2ΠC∞v
340 B2 Boron diatomic 3ΣgD∞h
341 B2 Boron diatomic 1ΣgD∞h
342 B2 Boron diatomic 5ΣuD∞h
343 B2- Boron diatomic anion 4ΣgD∞h
344 B2+ Boron diatomic cation 2ΠD∞h
345 BAl Boron Aluminum 3ΣC∞v
346 Al2 Aluminum diatomic 3ΣgD∞h
347 Al2 Aluminum diatomic 1ΣgD∞h
348 Al2- aluminum diatomic anion 4ΣgD∞h
349 Al2+ aluminum diatomic cation 2ΣgD∞h
350 BGa Boron Gallium 3ΣC∞v
351 AlGa Aluminum Gallium 3ΣC∞v
352 AlGa Aluminum Gallium 1ΣC∞v
353 Ga2 Gallium diatomic 3Piu 
354 HBBH Diborane(2) 3ΣGD∞h
355 LiBH4 Lithium borohydride 1A1C3v
356 B2H4 Diborane(4) D2d 1A1D2d
357 HBHHBH Diborane(4) C2V 1A1C2v
358 B2H6 Diborane 1AgD2h
359 B2H6+ Diborane cation   
360 Al2H6 dialane 1AGD2h
361 Ga2H6 digallane 1AGD2h
362 LiC Lithium Carbide 4ΣC∞v
363 BeC Beryllium Carbide 3Σ-C∞v
364 BeC Beryllium Carbide   
365 CaC Calcium monocarbide   
366 BC boron monocarbide 4Σ-C∞v
367 BC boron monocarbide 2ΠC∞v
368 BC- boron monocarbide anion 3ΠuC∞v
369 BC- boron monocarbide anion 1Σg+C∞v
370 BC+ boron monocarbide cation 3ΣC∞v
371 BC+ boron monocarbide cation 1ΣC∞v
372 AlC Aluminum carbide 4ΣC∞v
373 BSi Boron silicide 4ΣC∞v
374 BSi Boron silicide 2ΣC∞v
375 C2 Carbon diatomic 1Σg+D∞h
376 C2 Carbon diatomic 3ΠuD∞h
377 C2- carbon diatomic anion 2ΣgD∞h
378 C2+ carbon diatomic cation 4ΣgD∞h
379 C2+ carbon diatomic cation 2ΠD∞h
380 SiC silicon monocarbide 3ΣC∞v
381 SiC silicon monocarbide 1ΣC∞v
382 SiC- silicon monocarbide anion 2ΣgC∞v
383 SiC+ silicon monocarbide cation 2ΠC∞v
384 Si2 Silicon diatomic 3ΣgD∞h
385 Si2 Silicon diatomic 1ΣgD∞h
386 Si2- silcon diatomic anion 2ΣgD∞h
387 Si2+ silcon diatomic cation 2ΠD∞h
388 GeC Germanium monocarbide 1ΣC∞v
389 GeC Germanium monocarbide   
390 SiGe Silicon Germanium   
391 Ge2 Germanium diatomic 3ΣgD∞h
392 C2H Ethynyl radical 2ΣC∞v
393 C2H Ethynyl radical   
394 C2H- Ethynyl anion 1ΣC∞v
395 C2H+ Ethynyl cation 3ΠC∞v
396 C2H+ Ethynyl cation 1ΣC∞v
397 ZnCH2 Zinc methylene 3B1C2v
398 ZnCH2 Zinc methylene 1A'Cs
399 C2H2 Acetylene 1ΣgD∞h
400 C2H2+ acetylene cation 2ΠuD∞h
401 C2H2+ acetylene cation   
402 CCH2 vinylidene 1A1C2v
403 CCH2 vinylidene 3B2C2v
404 H2CC- vinylidene anion   
405 HCCH- acetylene anion   
406 HCCH- acetylene anion   
407 Si2H2 disilyne   
408 Si2H2 disilyne   
409 Si2H2 disilyne   
410 Si2H2 disilyne   
411 CH3Li methyl lithium 1A1C3v
412 CuCH3 monomethyl copper 1A1C3v
413 ZnCH3 Zinc monomethyl 2A1C3v
414 CH2BH methyleneborane 1A1C2v
415 C2H3 vinyl 2A'Cs
416 C2H3- vinyl anion 1A'Cs
417 C2H3+ vinyl cation 1A1C2V bridging H
418 C2H3+ vinyl cation 1A1C2V HCCH2
419 C2H4 Ethylene 1AgD2h
420 C2H4- Ethylene anion 2B2gD2h
421 C2H4- Ethylene anion 2AgC2h
422 C2H4+ Ethylene cation 2B3uD2h
423 C2H4+ Ethylene cation 2B3D2
424 CH3CH methylmethylene 3A"Cs
425 CH2SiH2 silaethylene 1A1C2v
426 Si2H4 Disilene   
427 Si2H4 Disilene   
428 Si2H4 Disilene   
429 CH3BH2 methylborane 1A'Cs
430 C2H5 Ethyl radical 2A'Cs
431 C2H5- Ethyl anion 1A'Cs
432 C2H5+ Ethyl cation 1A1C2v
433 C2H5+ Ethyl cation 1A'Cs
434 C2H6 Ethane 1A1gD3d
435 C2H6 Ethane 1A1'D3h
436 C2H6+ ethane cation 2BgC2h
437 C2H6+ ethane cation 2AgCi
438 CH3SiH3 methyl silane 1A1C3
439 Si2H6 disilane 1EuD3d
440 GeH3CH3 methyl germane 1A1C3v
441 C2H7+ Ethane, protonated 1AC2
442 C2H7+ Ethane, protonated 1A1gD3d
443 LiN Lithium Nitride 3ΣC∞v
444 LiN Lithium Nitride 1ΣC∞v
445 LiN+ Lithium Nitride cation 4ΣC∞v
446 LiP Lithium monophosphide   
447 LiP Lithium monophosphide   
448 BeN Beryllium mononitride 4ΣC∞v
449 BeN Beryllium mononitride 2ΠC∞v
450 BeN- Beryllium mononitride anion 1ΣC∞v
451 BeN+ Beryllium mononitride cation 3ΣC∞v
452 BeN+ Beryllium mononitride cation 1ΣC∞v
453 MgN Magnesium Nitride   
454 MgN Magnesium Nitride   
455 BN- boron nitride anion 2ΣC∞v
456 AlN- aluminum mononitride anion 2ΣC∞v
457 AlN+ aluminum mononitride cation 2ΠC∞v
458 BP Boron monophosphide 3ΠC∞v
459 BP Boron monophosphide 1ΣC∞v
460 AlP Aluminum monophosphide 3ΣC∞v
461 AlP Aluminum monophosphide 3ΠC∞v
462 AlP Aluminum monophosphide 1ΣC∞v
463 GaN Gallium mononitride 3ΠC∞v
464 GaN Gallium mononitride 1ΣC∞v
465 GaP Gallium monophosphide 3ΣC∞v
466 GaP Gallium monophosphide 1ΣC∞v
467 GaAs Gallium arsenide 3Π 
468 GaAs Gallium arsenide 1Σ 
469 BN boron nitride 3ΠC∞v
470 BN boron nitride 1ΣC∞v
471 BN+ boron nitride cation 2ΠC∞v
472 AlN Aluminum nitride 3ΠiC∞v
473 AlN Aluminum nitride 1ΣC∞v
474 CN Cyano radical 2ΣC∞v
475 CN- cyanide anion 1ΣC∞v
476 CN+ Cyano cation 1ΣC∞v
477 CP Carbon monophosphide 2ΣC∞v
478 CP- carbon monophosphide anion 1ΣC∞v
479 CP+ carbon monophosphide cation 3ΣC∞v
480 CP+ carbon monophosphide cation 1ΣC∞v
481 SiN Silicon nitride 2ΣC∞v
482 SiN- silicon mononitride anion 1ΣC∞v
483 SiN+ silicon mononitride cation 3ΠC∞v
484 SiP Silicon monophosphide 2ΠC∞v
485 SiP- Silicon monophosphide anion 1ΣC∞v
486 SiP+ Silicon monophosphide cation 3ΣC∞v
487 SiP+ Silicon monophosphide cation 1ΣC∞v
488 N2 Nitrogen diatomic 1ΣgD∞h
489 N2 Nitrogen diatomic   
490 N2- nitrogen diatomic anion 2ΠgD∞h
491 N2+ diatomic nitrogen cation 2ΣgD∞h
492 PN Phosphorus mononitride 1ΣC∞v
493 PN- phosphorus nitride anion 2ΠC∞v
494 PN+ phosphorus nitride cation 2ΠC∞v
495 P2 Phosphorus diatomic 1ΣgD∞h
496 P2- phosphorus diatomic anion 2ΠgD∞h
497 P2+ phosphorus diatomic cation 2ΠUD∞h
498 AsN Arsenic mononitride 1ΣC∞v
499 AsP Arsenic monophosphide 1ΣC∞v
500 As2 Arsenic diatomic 1ΣgD∞h
501 HNB hydrogen nitrogen boron 2ΣC∞v
502 HNC hydrogen isocyanide 1ΣC∞v
503 HCN Hydrogen cyanide 1ΣC∞v
504 HCN- Hydrogen cyanide anion 2A'Cs
505 HCN+ hydrogen cyanide cation 2ΠC∞v
506 HNC+ hydrogen isocyanide cation   
507 HCP Phosphaethyne 1ΣC∞v
508 HCP+ Phosphaethyne cation   
509 NNH Dinitrogen monohydride 2A'Cs
510 NNH+ Dinitrogen monohydride cation 1ΣC∞v
511 HPO Hydrogen phosphorus oxide 1A'Cs
512 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
513 LiNH2 lithium amide   
514 HBNH Boranimine 1ΣC∞v
515 CNH2 Aminomethylidyne radical 2B2C2v
516 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
517 H2CN Dihydrogen cyanide radical 2B2C2v
518 H2CN+ hydrocyanonium cation 1A1C2v
519 HCNH methyleneazane 2A'CS cis
520 HCNH methyleneazane 2A'CS trans
521 HCNH+ N-protonated HCN 1ΣC∞v
522 H2NN Isodiazene   
523 N2H2 (E)-diazene 1AgC2h
524 N2H2 (Z)-Diazene 1A1C2v
525 N2H2+ trans-diazene cation 2AGC2h
526 CH2NH Methanimine 1A'Cs
527 CH2NH+ Methanimine cation   
528 CHNH2 aminomethylene   
529 CHNH2+ Aminocarbene cation   
530 CH2PH Phosphaethene 1A'Cs
531 BH2NH2 Boranamine   
532 CH2NH2+ methyleneamine cation 1A1C2v
533 N2H4 Hydrazine 1AC2
534 N2H4+ hydrazine cation 2AGC2h
535 P2H4 Diphosphine 1AC2
536 CH3NH2 methyl amine 1A'Cs
537 CH3NH2+ methyl amine cation 2A'Cs
538 CH3PH2 Methyl phosphine 1A'Cs
539 SiH3NH2 Silane, amino   
540 N2H5+ protonated hydrazine 1A'Cs
541 BH3PH3 borane phosphine   
542 BH3NH3 borane ammonia 1A1C3v
543 CH3NH3 methyl ammonium radical 2A1C3v
544 CH3NH3+ protonated methylamine 1A1C3v
545 CH3PH3+ methyl phosphine, protonated 1A1C3v
546 NH3NH3 Ammonia Dimer 1AgC2h
547 NH3NH3 Ammonia Dimer 1A'Cs
548 N2H7+ ammonia ammonium dimer   
549 LiO lithium oxide 2ΣC∞v
550 LiO- lithium oxide anion 1ΣC∞v
551 LiO- lithium oxide anion 3ΣC∞v
552 LiO+ lithium oxide cation 3ΣC∞v
553 LiO+ lithium oxide cation 1ΣC∞v
554 LiS Lithium monosulfide 2ΠC∞v
555 LiS+ Lithium sulfide cation 3ΣC∞v
556 NaO sodium monoxide 2ΣC∞v
557 NaO- sodium oxide anion 1ΣC∞v
558 NaO+ sodium oxide cation 3ΣC∞v
559 KO Potassium monoxide 2ΣC∞v
560 KO+ Potassium monoxide cation 3ΣC∞v
561 NaS Sodium sulfide 2ΠC∞v
562 CuO Copper Monoxide 2ΠC∞v
563 LiSe Lithium monoselenide   
564 BeO beryllium oxide 1ΣC∞v
565 BeO- Beryllium monoxide anion 2ΣC∞v
566 BeO+ Beryllium monoxide cation 2ΠC∞v
567 BeS beryllium sulfide 1ΣC∞v
568 MgO magnesium oxide 1Σ+C∞v
569 MgO- magnesium oxide anion 2ΣC∞v
570 MgO+ magnesium oxide cation 2ΠC∞v
571 CaO Calcium monoxide 1ΣC∞v
572 MgS magnesium sulfide 1ΣC∞v
573 MgS- magnesium sulfide anion 2ΣC∞v
574 MgS+ magnesium sulfide cation 2ΠC∞v
575 CaS Calcium sulfide 1ΣC∞v
576 ZnO zinc monoxide 1ΣC∞v
577 ZnS Zinc sulfide 1Σ+C∞v
578 BeS- Beryllium monosulfide anion 2ΣC∞v
579 BeS+ Beryllium monosulfide cation 2ΠC∞v
580 BO boron monoxide 2ΣC∞v
581 BO- boron monoxide anion 1ΣC∞v
582 AlO Aluminum monoxide 2ΣC∞v
583 AlO- Aluminum monoxide anion 1ΣC∞v
584 AlO+ aluminum monoxide cation 1ΣC∞v
585 BS boron sulfide 2ΣC∞v
586 BS- boron monosulfide anion 1ΣC∞v
587 BS+ boron monosulfide cation 1ΣC∞v
588 AlS Aluminum sulfide 2ΣC∞v
589 AlS- aluminum monosulfide anion 1ΣC∞v
590 AlS+ aluminum monosulfide cation 1ΣC∞v
591 ScO Scandium monoxide 2ΣC∞v
592 GaO Gallium monoxide 2ΣC∞v
593 GaS Gallium monosulfide   
594 BO+ boron monoxide cation 1ΣC∞v
595 CO Carbon monoxide 1ΣC∞v
596 CO Carbon monoxide 3ΠC∞v
597 CO- carbon monoxide anion 2ΠC∞v
598 CO+ carbon monoxide cation 2ΣC∞v
599 CS carbon monosulfide 1ΣC∞v
600 CS- carbon monosulfide anion 2ΠC∞v
601 CS+ carbon monosulfide cation 2ΣC∞v
602 SiO Silicon monoxide 1ΣC∞v
603 SiO- silicon monoxide anion 2ΠC∞v
604 SiO+ silicon monoxide cation 2ΣC∞v
605 SiS silicon monosulfide 1ΣC∞v
606 SiS- silicon monosulfide anion 2ΠC∞v
607 SiS+ silicon monosulfide cation 2ΣC∞v
608 TiO Titanium monoxide 3ΔC∞v
609 CSe Carbon monoselenide 1ΣC∞v
610 CSe- Carbon monoselenide anion 2ΠC∞v
611 CSe+ Carbon monoselenide cation 2ΣC∞v
612 GeO Germanium monoxide 1ΣC∞v
613 GeO+ Germanium monoxide cation 2ΣC∞v
614 GeS Germanium monosulfide 1ΣC∞v
615 SiSe Silicon Monoselenide   
616 SiSe+ Silicon Monoselenide cation   
617 GeSe Germanium monoselenide   
618 NO Nitric oxide 2ΠC∞v
619 NO- nitric oxide anion 3ΣC∞v
620 NO- nitric oxide anion 1ΔC∞v
621 NO+ nitric oxide cation 1ΣC∞v
622 NS Mononitrogen monosulfide 2ΠC∞v
623 NS- nitrogen sulfide anion 3ΣC∞v
624 NS- nitrogen sulfide anion 1ΣC∞v
625 NS+ nitrogen sulfide cation 1ΣC∞v
626 PO Phosphorus monoxide 2ΠC∞v
627 PO- phosphorus monoxide anion 3ΣC∞v
628 PO+ phosphorus monoxide cation 1ΣC∞v
629 PS phosphorus sulfide 2ΣC∞v
630 PS- phosphorus monosulfide anion 3ΣC∞v
631 PS- phosphorus monosulfide anion 1ΣC∞v
632 PS+ phosphorus monosulfide cation 1ΣC∞v
633 VO Vanadium monoxide 4Σ- 
634 AsO Arsenic monoxide 2ΠC∞v
635 NSe Nitrogen monoselenide 2ΠC∞v
636 AsS Arsenic monosulfide 2ΠC∞v
637 PSe Phosphorus monoselenide 2ΠC∞v
638 AsSe Arsenic monoselenide 2ΠC∞v
639 O2 Oxygen diatomic 3ΣgD∞h
640 O2 Oxygen diatomic 1ΔgD∞h
641 O2- oxygen diatomic anion 2ΠD∞h
642 O2-- dioxygen dianion   
643 O2+ diatomic oxygen cation 2ΠgD∞h
644 SO Sulfur monoxide 3ΣC∞v
645 SO Sulfur monoxide 1ΣC∞v
646 SO- sulfur monoxide anion 2ΠC∞v
647 SO+ sulfur monoxide cation 2ΠC∞v
648 S2 Sulfur diatomic 3ΣgD∞h
649 S2 Sulfur diatomic 1ΣD∞h
650 S2- sulfur diatomic anion 2ΠD∞h
651 S2+ sulfur diatomic cation 2ΠD∞h
652 SeO Selenium monoxide 3ΣC∞v
653 SeO Selenium monoxide 1?C∞v
654 SeO- selenium monoxide anion 2ΠC∞v
655 SeO+ selenium monoxide cation 2ΠC∞v
656 SeS Selenium monosulfide 3ΣC∞v
657 SeS+ selenium monosulfide cation 2ΠC∞v
658 TeO Tellurium monoxide   
659 Se2 Selenium diatomic 3ΣgD∞h
660 Se2 Selenium diatomic 1Σg+D∞h
661 Se2+ selenium diatomic cation 2ΠgD∞h
662 Te2 Tellurium diatomic   
663 LiOH lithium hydroxide 1ΣC∞v
664 NaOH sodium hydroxide 1ΣC∞v
665 KOH Potassium hydroxide 1ΣC∞v
666 BeOH beryllium monohydroxide 2A'Cs
667 MgOH magnesium hydroxide 2A'Cs
668 CaOH Calcium monohydroxide 2Σ+C∞v
669 HBO Boron hydride oxide 1ΣC∞v
670 HBS hydrogen boron sulfide 1ΣC∞v
671 COH Hydroxymethylidyne   
672 COH+ Carbon Monoxide, protonated 1ΣC∞v
673 HCO Formyl radical 2A'Cs
674 HCO- formyl anion 1A'Cs
675 HCO+ Formyl cation 1ΣC∞v
676 HCS Thioformyl radical 2A'Cs
677 HCS- Thioformyl anion 1A'Cs
678 HCS+ Thioformyl cation 1ΣC∞v
679 HNO Nitrosyl hydride 1A'Cs
680 HNO- Nitrosyl hydride anion 2A"Cs
681 HNO+ Nitrosyl hydride cation 2A'Cs
682 NOH Hydroxyimidogen 3A"Cs
683 NOH+ O-protonated nitric oxide 2A'Cs
684 HNS Sulfur imide 1A'Cs
685 HNS- Sulfur imide anion 2ACs
686 HO2 Hydroperoxy radical 2A"Cs
687 HO2- Hydroperoxy anion 1A'Cs
688 HO2+ Hydroperoxy cation 3A"Cs
689 HO2+ Hydroperoxy cation 1A'Cs
690 HSO+ Sulfur Monoxide, S-protonated   
691 SOH Sulfur Hydroxide   
692 SOH+ Sulfur Monoxide, protonated   
693 HS2 Thiosulfeno radical 2A"Cs
694 H2CO Formaldehyde 1A1C2v
695 H2CO- formaldehyde anion 2A'Cs
696 H2CO- formaldehyde anion   
697 H2CO+ formaldehyde cation 2B2C2v
698 HOCH hydroxycarbene 1A'CS trans
699 HOCH hydroxycarbene 1A'CS cis
700 H2CS Thioformaldehyde 1A1C2v
701 H2CS- thioformaldehyde anion   
702 H2CS- thioformaldehyde anion   
703 H2CS+ thioformaldehyde cation 2B2C2v
704 H2CSe Selenoformaldehyde   
705 H2NO nitroxide 2B1C2v
706 H2NO nitroxide 2A'Cs
707 H2O2 Hydrogen peroxide 1AC2
708 H2O2 Hydrogen peroxide 1AgC2h
709 H2O2+ Hydrogen peroxide cation 2BgC2h
710 H2O2+ Hydrogen peroxide cation 2A1C2v
711 H2OO water oxide   
712 HOSH hydrogen thioperoxide   
713 H2S2 Disulfane 1AC2
714 H2S2+ hydrogen disulfide cation 2BgC2h
715 H2Se2 hydrogen diselenide   
716 CH2OH Hydroxymethyl radical 2AC1
717 CH2OH+ hydroxymethyl cation 1A'Cs
718 CH3O Methoxy radical 2A'C1
719 CH3O- methoxy anion 1A1C3v
720 CH3O+ Methoxy cation 3A1C3v
721 CH3S thiomethoxy 2A'C3v
722 H2CSH+ Thioformaldehyde, protonated 1A'Cs
723 NH2OH hydroxylamine 1A'Cs
724 NH2OH+ Hydroxylamine cation   
725 NH3O Ammonia Oxide 1A1C3v
726 H2POH Phosphinous acid 1A1'CS trans
727 H2POH Phosphinous acid 1A1'CS cis
728 H3PO Phosphine oxide 1A1C3v
729 NH2SH Thiohydroxylamine   
730 NH2SH Thiohydroxylamine   
731 NH3S sulfidoazane   
732 H3O2+ hydrogen peroxide, protonated 1A'Cs
733 CH3OH Methyl alcohol 1A'Cs
734 CH3OH- Methyl alcohol anion 2A'Cs
735 CH3OH- Methyl alcohol anion 2A'CS eclipsed
736 CH3OH+ Methyl alcohol cation 2A"Cs
737 CH3OH+ Methyl alcohol cation 2AC1
738 CH3SH Methanethiol 1A'Cs
739 CH3SH+ Methanethiol cation 2A"Cs
740 SiH3OH silanol   
741 CH3SeH Methane selenol 1A'Cs
742 NH2OH2+ protonated hydroxylamine   
743 NH3OH+ N-protonated hydroxylamine   
744 H2OH2O water dimer 1A'Cs
745 CH3OH2+ Methanol, protonated 1A'Cs
746 CH3SH2+ protonated methylsulfide 1A'Cs
747 H5O2+ Dihydroxonium ion 1AC2
748 LiF lithium fluoride 1ΣC∞v
749 LiCl lithium chloride 1ΣC∞v
750 LiCl- lithium chloride anion 2ΣC∞v
751 LiCl+ lithium chloride cation 2ΠC∞v
752 NaF sodium fluoride 1ΣC∞v
753 NaF- sodium fluoride anion 2ΣC∞v
754 NaF+ sodium fluoride cation 2ΣC∞v
755 KF Potassium Fluoride 1ΣC∞v
756 NaCl Sodium Chloride 1ΣC∞v
757 NaCl- sodium chloride anion 2ΣC∞v
758 NaCl+ sodium chloride cation 2ΠC∞v
759 KCl Potassium Chloride 1ΣC∞v
760 CuF Copper monofluoride 1ΣC∞v
761 LiBr Lithium Bromide 1ΣC∞v
762 LiBr- lithium bromide anion 2ΣC∞v
763 LiBr+ lithium bromide cation 2ΠC∞v
764 NaBr Sodium Bromide 1ΣC∞v
765 NaBr- sodium bromide anion 2ΣC∞v
766 NaBr+ sodium bromide cation 2ΠC∞v
767 KBr Potassium Bromide 1ΣC∞v
768 LiI Lithium Iodide   
769 NaI Sodium Iodide   
770 LiF- lithium fluoride anion 2ΣC∞v
771 LiF+ lithium fluoride cation 2ΠC∞v
772 BeF Beryllium monofluoride 2ΣC∞v
773 BeF- Beryllium monofluoride anion 1ΣC∞v
774 BeF+ Beryllium monofluoride cation 1ΣC∞v
775 BeCl beryllium monochloride 2ΣC∞v
776 MgF Magnesium monofluoride 2ΣC∞v
777 MgF- magnesium fluoride anion 1ΣC∞v
778 MgF+ magnesium fluoride cation 1ΣC∞v
779 CaF Calcium monofluoride 2ΣC∞v
780 MgCl magnesium monochloride 2ΣC∞v
781 MgCl- magnesium monochloride anion 1ΣC∞v
782 MgCl+ magnesium monochloride cation 1ΣC∞v
783 CaCl calcium monochloride 2ΣC∞v
784 TiCl Titanium Monochloride 4ΣC∞v
785 ZnF Zinc monofluoride 2ΣC∞v
786 ZnCl Zinc monochloride 2ΣC∞v
787 CaBr Calcium monobromide   
788 BeCl- beryllium monochloride anion 1ΣC∞v
789 BeCl+ beryllium monochloride cation 1ΣC∞v
790 BF Boron monofluoride 1ΣC∞v
791 BF- Boron monofluoride anion 2ΠC∞v
792 BF+ Boron monofluoride cation 2ΣC∞v
793 AlF Aluminum monofluoride 1Σ+C∞v
794 AlF- Aluminum monofluoride anion 2ΠC∞v
795 AlF+ Aluminum monofluoride cation 2ΣC∞v
796 BCl boron monochloride 1ΣC∞v
797 BCl- boron monochloride anion 2ΠC∞v
798 BCl+ boron monochloride cation 2ΣC∞v
799 AlCl Aluminum monochloride 1ΣC∞v
800 AlCl- aluminum monochloride anion 2ΠC∞v
801 AlCl+ aluminum monochloride cation 2ΣC∞v
802 ScF Scandium monofluoride 1ΣC∞v
803 BBr Boron monobromide 1ΣC∞v
804 GaF Gallium monofluoride 1ΣC∞v
805 GaF+ Gallium monofluoride cation 2ΣC∞v
806 AlBr Aluminum monobromide   
807 GaCl Gallium monochloride 1ΣGC∞v
808 GaCl+ Gallium monochloride cation 2ΣC∞v
809 AlI Aluminum monoiodide   
810 GaBr Gallium monobromide   
811 CF Fluoromethylidyne 2ΠC∞v
812 CF- carbon monofluoride anion 3ΣC∞v
813 CF- carbon monofluoride anion 1ΣC∞v
814 CF+ carbon monofluoride cation 1ΣC∞v
815 CCl carbon monochloride 2ΠC∞v
816 CCl- carbon monochloride anion 3ΣC∞v
817 CCl+ carbon monochloride cation 1ΣC∞v
818 SiF silicon monofluoride 2ΠC∞v
819 SiF- silicon monofluoride anion 3ΣC∞v
820 SiF+ silicon monofluoride cation 1ΣC∞v
821 SiCl Clorosilylidyne 2ΠC∞v
822 SiCl- silicon monochloride anion 3ΣC∞v
823 SiCl+ silicon monochloride cation 1ΣC∞v
824 CBr Carbon monobromide 2ΠC∞v
825 GeF Germanium monofluoride 2ΠC∞v
826 GeF+ Germanium monofluoride cation 1ΣC∞v
827 GeCl Germanium monochloride 2ΠC∞v
828 GeCl+ Germanium monochloride cation   
829 SiBr Silicon monobromide 2ΠC∞v
830 SiBr+ Silicon monobromide cation   
831 NF nitrogen fluoride 3ΣC∞v
832 NF nitrogen fluoride 1ΣC∞v
833 NF- nitrogen monofluorine anion 2ΠC∞v
834 NF+ nitrogen monofluoirde cation 2ΠC∞v
835 NCl nitrogen monochloride 3ΣC∞v
836 NCl nitrogen monochloride 1ΣC∞v
837 NCl- nitrogen monochloride anion 2ΠC∞v
838 NCl+ nitrogen monochloride cation 2ΠC∞v
839 PF phosphorus monofluoride 3ΣC∞v
840 PF phosphorus monofluoride 1ΔC∞v
841 PF- phosphorus monofluoride anion 2ΠC∞v
842 PF+ phosphorus monofluoride cation 2ΠC∞v
843 PCl phosphorus chloride 3ΣC∞v
844 PCl phosphorus chloride 1ΣC∞v
845 PCl- phosphorus monochloride anion 2ΠC∞v
846 PCl+ phosphorus monochloride cation 2ΠC∞v
847 AsF Arsenic monofluoride 3ΣC∞v
848 AsF Arsenic monofluoride 1ΔC∞v
849 NBr nitrogen monobromide 3Σ-C∞v
850 AsCl Arsenic monochloride 3ΣC∞v
851 PBr Phosphorus monobromide   
852 FO Oxygen monofluoride 2ΠC∞v
853 FO- flourine oxide anion 1ΣC∞v
854 FO+ fluorine monoxide cation 3ΣC∞v
855 ClO Monochlorine monoxide 2ΠC∞v
856 ClO- chlorine monoxide anion 1ΣC∞v
857 ClO+ chlorine monoxide cation 3ΣC∞v
858 ClO+ chlorine monoxide cation 1ΣC∞v
859 SF Monosulfur monofluoride 2ΠC∞v
860 SF- sulfur monofluoride anion 1ΣC∞v
861 SF+ sulfur monofluoride cation 3ΣC∞v
862 SF+ sulfur monofluoride cation 1ΣC∞v
863 SCl sulfur monochloride 2ΠC∞v
864 SCl- sulfur monochloride anion 1ΣC∞v
865 SCl+ sulfur monochloride cation 3ΣgC∞v
866 SCl+ sulfur monochloride cation 1ΣC∞v
867 BrO Bromine monoxide 2ΠC∞v
868 BrO- Bromine monoxide anion 1ΣC∞v
869 BrO+ Bromine monoxide cation   
870 SeF Selenium monofluoride 2ΠC∞v
871 SBr Sulfur monobromide radical   
872 SBr+ Sulfur monobromide cation   
873 SeCl Selenium monochloride 2ΠC∞v
874 IO Iodine monoxide   
875 SeBr Selenium monobromide   
876 BrCl Bromine monochloride 1ΣC∞v
877 F2 Fluorine diatomic 1ΣgD∞h
878 F2- flourine diatomic anion 2ΣuD∞h
879 F2+ flourine diatomic cation 2ΠgD∞h
880 ClF Chlorine monofluoride 1Σ+C∞v
881 ClF- clorine monofluoride anion 2ΣC∞v
882 ClF+ clorine monofluoride cation 2ΠC∞v
883 Cl2 Chlorine diatomic 1ΣgD∞h
884 Cl2- chlorine diatomic anion 2ΣuD∞h
885 Cl2+ chlorine diatomic cation 2ΠgD∞h
886 BrF Bromine monofluoride 1ΣC∞v
887 BrF- bromine fluoride anion 2ΣC∞v
888 BrF+ bromine fluoride cation 2ΠC∞v
889 BrCl- bromine chloride anion 2ΣC∞v
890 BrCl+ bromine chloride cation 2ΠC∞v
891 IF Iodine monofluoride 1ΣC∞v
892 Br2 Bromine diatomic 1ΣgD∞h
893 Br2- bromine diatomic anion 2ΣuD∞h
894 Br2+ bromine diatomic cation 2ΠgD∞h
895 ICl Iodine monochloride 1ΣC∞v
896 IBr Iodine monobromide 1ΣC∞v
897 I2 Iodine diatomic 1ΣgD∞h
898 I2+ Iodine diatomic cation 2ΠgD∞v
899 HCF Fluoromethylene 1A'Cs
900 HCF Fluoromethylene 3A"Cs
901 HCCl Chloromethylene 1A'Cs
902 HCCl Chloromethylene 3A"Cs
903 HSiF fluorosilylene   
904 HSiCl Chlorosilylene   
905 HSiBr monobromosilylene   
906 CHBr bromomethylene 1A'Cs
907 CHBr bromomethylene 3A"Cs
908 HOF Hypofluorous acid 1A'Cs
909 DOCl Hypochlorous acid-d 1A'Cs
910 HOCl hypochlorous acid 1A'Cs
911 HOCl+ hypochlorous acid cation   
912 HOBr Hypobromous acid 1A'Cs
913 HOBr+ Hypobromous acid cation 2A"Cs
914 HOI Hypoiodous acid   
915 F2H+ Fluorine, protonated 1A'Cs
916 FHF- Hydrogen difluoride anion 1ΣgD∞h
917 ClFH+ Chlorine fluoride, F-protonated   
918 FClH+ Chlorine fluoride, Cl-protonated   
919 Cl2H+ Chlorine, protonated 1A'Cs
920 CH2Br bromomethyl radical 2A'Cs
921 CH2Br bromomethyl radical   
922 CH2F fluoromethyl radical 2ACs
923 CH2F+ fluoromethyl cation   
924 CH2Cl+ chloromethyl cation   
925 CH2Cl chloromethyl radical 2A'Cs
926 CH2Cl chloromethyl radical 2B1C2v
927 NH2F monofluoroamine 1A'Cs
928 NH2Cl chloramine 1A'Cs
929 H2F2 Hydrogen fluoride dimer 1AgCs
930 CH3F+ methyl fluoride cation   
931 CD3F methylfluoride-d3 1A1C3v
932 CH3F Methyl fluoride 1A1C3v
933 CD3Cl methyl chloride d3 1A1C3v
934 CH3Cl Methyl chloride 1A1C3v
935 CH3Cl+ Methyl chloride cation   
936 SiH3F monofluorosilane 1A1C3v
937 SiH3Cl chlorosilane 1A1C1
938 CH3Br methyl bromide 1A1C3v
939 GeH3F monofluorogermane   
940 GeH3Cl monochlorogermane   
941 SiH3Br bromosilane 1A1C3v
942 CH3I methyl iodide 1A1C3v
943 SiH3I Silyl Iodide   
944 NH3Cl+ protonated monochloroammonia   
945 CH3ClH+ methyl chloride, protonated   
946 NH4Cl Ammonium chloride   
947 LiNe+ Lithium Neon cation   
948 Ne2 Neon diatomic 1ΣgD∞h
949 Ne2+ Neon diatomic cation 2ΣuD∞h
950 Ar2 Argon diatomic 1SgD∞h
951 Ar2+ Argon diatomic cation 2ΣuD∞h
952 Li3 Lithium trimer 2B2C2v
953 Li3+ Lithium trimer cation 1A1'D3h
954 C3 carbon trimer 1ΣgD∞h
955 C3 carbon trimer 1A1C2v
956 C3+ carbon trimer cation 2ΣuD∞h
957 SiC2 Silicon dicarbide   
958 C3H3 cyclopropenyl radical 2A'Cs
959 C3H3 Propargyl radical 2B1Cs
960 C3H3- Propargyl anion 1A'Cs
961 C3H3+ Propargyl cation 1A1C2v
962 C3H4 cyclopropene 1A1C2v
963 CH2CCH2 allene 1A1D2d
964 CH3CCH propyne 1A'C3v
965 C3H5 Allyl radical 2A2C2v
966 C3H5+ Allyl cation 1A1C2v
967 CH3CHCH 1-propenyl radical 2A'Cs
968 Zn(CH3)2 dimethyl zinc 1A1GD3d
969 C3H6 Cyclopropane 1A1'D3h
970 CH2CHCH3 Propene 1A'Cs
971 C3H7 n-Propyl radical 2A"C1
972 C3H7+ cyclopropane, protonated   
973 CH3CHCH3 Isopropyl radical 2AC2
974 CH3CHCH3+ Isopropyl cation 1AC2
975 C3H8 Propane 1A1C2v
976 SiH2(CH3)2 dimethylsilane 1A1C2v
977 Si3H8 trisilane   
978 LiCN lithium cyanide 1ΣC*V LiCN
979 LiCN lithium cyanide 1A'Cs
980 LiCN lithium cyanide 1ΣC*V LiNC
981 NaCN Sodium Cyanide 1ΣC∞v
982 NaCN Sodium Cyanide 1ACs
983 NaCN Sodium Cyanide 1ΣC∞v
984 KCN Potassium cyanide 1ΣC∞v
985 KCN Potassium cyanide 1ΣC∞v
986 KCN Potassium cyanide 1A'Cs
987 ZnCN Zinc monocyanide 2ΣC∞v
988 ZnNC Zinc isocyanide 2ΣC∞v
989 AlCN Aluminum monocyanide   
990 AlNC Aluminum isocyanide   
991 CN2 3H-Diazirin-3-ylidene 1A1C2v
992 CNN Diazocarbene   
993 NCN Cyanoimidogen 3ΣgD∞h
994 NCN Cyanoimidogen 1ΣgD∞h
995 N3 azide radical 2ΠgD∞h
996 N3- azide anion 1ΣGD∞h
997 N3+ azide cation 3ΣgD∞h
998 N3+ azide cation 3ΣC∞v
999 HCCN cyanomethylene 3A"Cs
1000 HCCN cyanomethylene 3ΣC∞v
1001 HCCN cyanomethylene   
1002 HN3 hydrogen azide 1A'Cs
1003 HN3+ Hydrazoic acid cation   
1004 HNCNH diiminomethane 1AC2
1005 CH2N2 diazirine 1A1C2v
1006 CH2NN diazomethane 1A1C2v
1007 NH2CN cyanamide 1A1C2v
1008 HNNNH+ 1,2-Triazadienium   
1009 NH2NN+ hydrazoic acid, protonated   
1010 CH3CN Acetonitrile 1A1C3v
1011 CH3CN- acetonitrile anion 2EC3v
1012 CH3CN- acetonitrile anion 2A'Cs
1013 CH3CN+ Acetonitrile cation 2EC3v
1014 CH3CN+ Acetonitrile cation 2A"Cs
1015 CH3NC methyl isocyanide 1A1C3v
1016 CHNCH2 2H-Azirine   
1017 CHNHCH 1H-Azirine   
1018 H2CCNH Ethenimine   
1019 H2CNCH methyleneaminomethylene   
1020 HCCNH2 Ethynamine   
1021 HCNCH2+ 2H-Azirine cation   
1022 HNCNH2+ diiminomethane, protonated 1A'Cs
1023 NCNH3+ Cyanamide, protonated 1A1C3v
1024 NH2CNH+ cyanamide, cn protonated   
1025 NH3CN+ cyanamide, amine protonated   
1026 CH2CHNH vinylazine 2A"CS cis
1027 CH2CHNH vinylazine 2A"CS trans
1028 CH3CHN methylmethaniminyl radical 2A'Cs
1029 NHCHNH2 aminomethanimine 1AC1
1030 C2H5N Aziridine 1A'C1
1031 CH2CHNH2 aminoethene 1AC1
1032 CH2NCH3 N-methylmethanimine 1A'Cs
1033 CH3CHNH ethanimine 1A'CS NH up
1034 CH3CHNH ethanimine 1A'CS NH down
1035 C2H5NH+ Protonated Aziridine 1A1C2v
1036 C2H6N+ aziridine, protonated 1A1C2v
1037 NH2CH2NH2 diaminomethane 1A1C2v
1038 CH3CH2NH2 Ethylamine 1A'Cs
1039 CH3CH2NH2 Ethylamine   
1040 CH3NHCH3 Dimethylamine 1A'Cs
1041 CH3PHCH3 dimethylphosphine 1A'Cs
1042 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1043 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1044 Li2O dilithium oxide 1ΣgD∞h
1045 Li2O+ dilithium oxide cation 2ΠD∞h
1046 Li2S dilithium sulfide 1ΣGD∞h
1047 Li2S dilithium sulfide 1A1C2v
1048 Na2O disodium monoxide 1ΣgLinear
1049 Na2O disodium monoxide 1A1C2v
1050 Na2S Sodium sulfide   
1051 Na2S Sodium sulfide   
1052 LiO2 Lithium dioxide   
1053 NaO2 Sodium superoxide   
1054 CCO Dicarbon monoxide 3ΣC∞v
1055 CCO Dicarbon monoxide 1ΠC∞v
1056 CNO- fulminate 1ΣC∞v
1057 NCO isocyanato radical 2ΠC∞v
1058 NCO- cyanate 1ΣC∞v
1059 SCN thiocyanato radical 2ΠC∞v
1060 SCN- thiocyanide anion 1ΣC∞v
1061 BO2 Boron dioxide 2A'D∞h
1062 BO2- Boron dioxide anion 1ΣgD∞h
1063 BO2+ Boron dioxide cation 3ΣgD∞h
1064 N2O Nitrous oxide 1ΣC∞v
1065 N2O- Nitrous oxide anion 2A'Cs
1066 N2O+ Nitrous oxide cation 2ΠC∞v
1067 NNS Nitrogen sulfide 1ΣC∞v
1068 PPO Phosphorus oxide phosphide 1ΣC∞v
1069 CO2 Carbon dioxide 1ΣgD∞h
1070 CO2- Carbon dioxide anion 2A1C2v
1071 CO2+ Carbon dioxide cation 2ΠgD∞h
1072 CO2+ Carbon dioxide cation 2ΠC∞v
1073 OCS Carbonyl sulfide 1ΣC∞v
1074 OCS+ Carbonyl sulfide cation 2ΠC∞v
1075 SiO2 silicon dioxide 1ΣgD∞h
1076 CS2 Carbon disulfide 1ΣgD∞h
1077 CS2- Carbon disulfide anion 2A1C2v
1078 CS2+ Carbon disulfide cation 2ΠD∞h
1079 TiO2 Titanium dioxide 1A1C2v
1080 SiS2 Silicon disulfide 1ΣGD∞h
1081 GeO2 Germanium dioxide 1ΣgD∞h
1082 OCSe Carbonyl selenide 1ΣC∞v
1083 SCSe Carbon sulfide selenide   
1084 GeS2 Germanium disulfide 1ΣGD∞h
1085 CSe2 Carbon diselenide 1A1D∞h
1086 SCTe Carbon sulfide Telluride   
1087 NO2 Nitrogen dioxide 2A1C2v
1088 NO2- Nitrogen dioxide anion 1A1C2v
1089 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1090 NSO sulfinyl amidogen   
1091 PO2 Phosphorus dioxide 2A1C2v
1092 PO2- Phosphorus dioxide anion 1A1C2v
1093 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1094 SNO Nitrogen oxide sulfide   
1095 AsO2 Aresenic dioxide 2A1C2v
1096 O3 Ozone 1A1Cs
1097 O3- Ozone anion 2B1C2v
1098 O3+ Ozone cation 2A1C2v
1099 SO2 Sulfur dioxide 1A1C2v
1100 SO2- Sulfur dioxide anion 2B1C2v
1101 SO2+ Sulfur dioxide cation 2A1C2v
1102 SSO Disulfur monoxide 1A'Cs
1103 S3 Sulfur trimer 1A1C2v
1104 S3 Sulfur trimer   
1105 S3- Sulfur trimer anion 2B1C2v
1106 S3+ Sulfur trimer cation 2B2C2v
1107 SeO2 Selenium dioxide 1A1C2v
1108 SeO2+ Selenium dioxide cation 2A1C2v
1109 TeO2 Tellurium Dioxide   
1110 HCCO ketenyl radical 2ΠC∞v
1111 HCCO ketenyl radical 2A"Cs
1112 HCNO fulminic acid 1ΣC∞v
1113 HCNO fulminic acid 1A'Cs
1114 HNCO Isocyanic acid 1A'Cs
1115 HOCN cyanic acid 1A'Cs
1116 HNCS Isothiocyanic acid   
1117 HNCS Isothiocyanic acid   
1118 HSCN thiocyanic acid 1A'Cs
1119 HCO2- formate anion 1A1C2v
1120 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1121 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1122 HCOO formate neutral radical 2A'Cs
1123 HOCO Hydrocarboxyl radical 1A'cis
1124 HOCO Hydrocarboxyl radical 1A'trans
1125 HOCO+ Hydrocarboxyl cation 1A'Cs
1126 HNO2 Nitrous acid 1A'Cs
1127 HNO2+ nitrous acid cation 2A'Cs
1128 O3H+ protonated ozone 1A'Cs
1129 O3H+ protonated ozone   
1130 SO2H+ protonated sulfur dioxide 1A'Cs
1131 C2H2O Oxirene 1A1C2v
1132 CH2CO Ketene 1A1C2v
1133 CH2CO+ Ketene cation 2B1C2v
1134 HCCOH ethynol 1A'Cs
1135 CH2CS Thioketene   
1136 Be(OH)2 Beryllium hydroxide   
1137 Be(OH)2 Beryllium hydroxide   
1138 Be(OH)2 Beryllium hydroxide   
1139 Mg(OH)2 Magnesium dihydroxide 1AC2
1140 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1141 NH2NO Nitrosamide 1AC1
1142 CH2O2 Dioxirane 1A1C2v
1143 H2COO Dioxymethyl radical 2A'Cs
1144 H2COO+ dioxymethyl cation 2A'Cs
1145 HCOOH Formic acid 1A'Cs
1146 HCOOH Formic acid   
1147 H2O3 Hydrogen trioxide 1AC2
1148 HSSSH trisulfane 1AC2
1149 HSSSH trisulfane 1A'Cs
1150 NaOCH3 Sodium methoxide 1A1C3v
1151 CH2BOH hydroxy(methylene)borane 1A'Cs
1152 BH3CO Borane carbonyl 1A1C3v
1153 CH3BO Borane, methyloxo- 1A1C3v
1154 CH2CHO Vinyloxy radical 2A"Cs
1155 CH2COH+ ketene, protonated   
1156 CH3CO Acetyl radical 2A'Cs
1157 CH3CO+ acetyl cation 1A1C3v
1158 CH2NOH formaldoxime 1A'Cs
1159 CH3NO nitrosomethane 1A'Cs
1160 CHONH2 formamide 1A'Planar
1161 CHONH2 formamide 1ANon-Planar
1162 CNOH3 1,2-oxaziridine 1AC1
1163 HOCHNH hydroxymethylimine 1A'CS H all up
1164 HOCHNH hydroxymethylimine 1A'CS OH down
1165 HOCHNH hydroxymethylimine 1A'CS CH up
1166 CHSNH2 thioformamide   
1167 NHCHSH Methanimidothioic acid   
1168 CH2OOH CH2OOH radical 2AC1
1169 CH3OO methylperoxy radical 2A"Cs
1170 CH3OO- methylperoxy anion 1A'Cs
1171 CH3OO+ methylperoxy cation 1A'Cs
1172 C2H4O Ethylene oxide 1A1C2v
1173 C2H4O+ ethylene oxide cation   
1174 CH2CHOH ethenol 1A'Cs
1175 CH3CHO Acetaldehyde 1A'Cs
1176 CH3CHO+ acetaldehyde cation   
1177 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1178 C2H4S Thiirane 1A1C2v
1179 CH2CHSH Ethenethiol   
1180 CH3CHS Thioacetaldehyde 1A'C1
1181 H2CONH2+ protonated formamide 1A'Cs
1182 NH2CHOH+ Formamide, O-protonated   
1183 CH2(OH)2 methanediol 1AC2
1184 CH3OOH Methyl peroxide 1AC1
1185 CH3SSH Hydrogen methyl disulfide   
1186 HSCH2SH Methanedithiol   
1187 C2H4OH+ ethylene oxide, protonated 1A'Cs
1188 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1189 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1190 CH3CH2O Ethoxy radical 2A'Cs
1191 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1192 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1193 CH3OCH2 methoxymethyl radical 2AC1
1194 NH2CH2OH aminomethanol   
1195 CH3CH2OH Ethanol 1A'Cs
1196 CH3OCH3 Dimethyl ether 1A1C2v
1197 CH3CH2SH ethanethiol 1A'Cs
1198 CH3CH2SH ethanethiol 1AC1
1199 CH3SCH3 Dimethyl sulfide 1A1C2v
1200 CH3SCH3+ dimethyl sulfide cation   
1201 CH3SeCH3 dimethylselenide 1A1C2v
1202 CuF2 Copper difluoride 2ΠgD∞h
1203 ZnF2 Zinc difluoride 1ΣGD∞h
1204 CNF iso cyanogen fluoride 1ΣC∞v
1205 FCN Cyanogen fluoride 1ΣC∞v
1206 ClCN chlorocyanogen 1ΣC∞v
1207 BrCN Cyanogen bromide 1ΣC∞v
1208 ICN Cyanogen iodide 1ΣC∞v
1209 FBO Boron monofluoride monoxide   
1210 BeF2 Beryllium fluoride 1ΣgD∞h
1211 MgF2 Magnesium fluoride 1ΣgD∞h
1212 BeCl2 Beryllium chloride 1ΣgD∞h
1213 MgCl2 Magnesium dichloride 1ΣgC2v
1214 CaCl2 Calcium Chloride 1ΣgD∞h
1215 ZnCl2 Zinc dichloride 1ΣGD∞h
1216 ZnCl2 Zinc dichloride 1A1C2v
1217 BeBr2 Beryllium bromide   
1218 CaBr2 Calcium dibromide   
1219 CaF2 Calcium difluoride 1ΣgC2v
1220 FCO Carbonyl fluoride 2A'Cs
1221 FCO+ Carbonyl fluoride cation 1ΣC∞v
1222 ClCO carbonyl monochloride 2A'Cs
1223 BF2 Boron difluoride radical 2A1C2v
1224 FNO Nitrosyl fluoride 1A'Cs
1225 ClNO Nitrosyl chloride 1A'Cs
1226 FNS Thionitrosyl fluoride 1A'Cs
1227 FSN Thiazyl fluoride 1A'Cs
1228 OPCl Phosphorus oxychloride   
1229 BrNO Nitrosyl bromide 1A'Cs
1230 INO Nitrosyl iodide 1A'Cs
1231 CF2 Difluoromethylene 1A1D∞h
1232 CF2 Difluoromethylene 3B1C2v
1233 CF2- Difluoromethylene anion 2B1C2v
1234 CF2+ Difluoromethylene cation 2A1C2v
1235 CFCl chlorofluoromethylene 1A'Cs
1236 SiF2 Silicon difluoride 1A1C2v
1237 SiF2 Silicon difluoride 3B1C2v
1238 SiF2+ Silicon difluoride cation 2A1C2v
1239 CCl2 dichloromethylene 1A1C2v
1240 CCl2- dichloromethylene anion 2B1C2v
1241 CCl2+ dichloromethylene cation 2A1C2v
1242 SiCl2 Dichlorosilylene 1A1C2v
1243 GeF2 Germanium difluoride 1A1C2v
1244 GeCl2 Germanium dichloride 1A1C2v
1245 CBr2 dibromomethylene 1A1C2v
1246 CBr2 dibromomethylene 3B1C2v
1247 FOO Dioxygen monofluoride radical 2A"Cs
1248 FOO+ Fluorine dioxide cation   
1249 ClOO chloroperoxy radical 2A"Cs
1250 ClOO+ chloroperoxy cation 1A'Cs
1251 OClO Chlorine dioxide 2B1D∞h
1252 OClO- Chlorine dioxide anion 1A'Cs
1253 OClO+ Chlorine dioxide cation 1A1C2v
1254 ClSO Sulfur chloride oxide 2A"Cs
1255 ClS2 Sulfur chloride 2A"Cs
1256 BrOO Bromine dioxide   
1257 OBrO Bromine dioxide radical 2B1C2v
1258 NF2 Difluoroamino radical 2B1C2v
1259 NF2+ Difluoroamino cation 1A1C2v
1260 PF2 Phosphorus difluoride   
1261 PF2+ Phosphorus difluoride cation   
1262 FClO chlorosyl fluoride 1A'Cs
1263 F2O Difluorine monoxide 1A1C2v
1264 ClOF Chlorine hypofluorite 1A'Cs
1265 SF2 sulfur difluoride 1A1C2v
1266 SF2- sulfur difluoride anion 2A'Cs
1267 SF2- sulfur difluoride anion 2ΠD∞h
1268 SF2+ sulfur difluoride cation 2B1C2v
1269 Cl2O Dichlorine monoxide 1A1C2v
1270 SCl2 Sulfur dichloride 1A1C2v
1271 SeF2 Selenium difluoride   
1272 BrOCl Bromine hypochlorite 1A'Cs
1273 SeCl2 Selenium Dichloride   
1274 SBr2 Sulfur dibromide   
1275 SeBr2 Selenium dibromide   
1276 BrOBr Bromine oxide 1A1C2v
1277 F3- trifluoride anion 1ΣgD∞h
1278 Cl3- trichloride anion 1ΣgD∞h
1279 Br3- tribromide anion   
1280 I3- triiodide   
1281 SFCl Sulfur chloride fluoride   
1282 HCCF Fluoroacetylene 1ΣC∞v
1283 HCCF+ fluoroacetylene cation 2ΠC∞v
1284 HCCCl Chloroacetylene 1ΣC∞v
1285 HCCBr bromoacetylene 1ΣC∞v
1286 HFCO formyl fluoride 1A'Cs
1287 HFCO+ formyl fluoride cation 2A'Cs
1288 COHCl Formyl chloride 1A'Cs
1289 COHBr Formyl bromide 1A'Cs
1290 BHF2 Difluoroborane 1A1C2v
1291 BHCl2 Borane, dichloro- 1A1C2v
1292 CHCl2 dichloromethyl radical 2B1C2v
1293 CHCl2 dichloromethyl radical 2A'Cs
1294 CHF2 difluoromethyl radical 2ACs
1295 CHF2+ difluoromethyl cation   
1296 CHFCl Chlorofluoromethyl radical   
1297 CHFCl+ Chlorofluoromethyl cation   
1298 CHCl2+ dichloromethyl cation   
1299 CHBr2 dibromomethyl radical   
1300 HOClO Chlorous acid 1AC1
1301 NHF2 difluoramine   
1302 NHCl2 dichloroamine   
1303 CH2F2 Methane, difluoro- 1A1C2v
1304 CH2FCl fluorochloromethane 1A'Cs
1305 SiH2F2 difluorosilane   
1306 CH2Cl2 Methylene chloride 1A1C2v
1307 CH2BrF Methane, bromofluoro- 1A'Cs
1308 CH2BrCl Methane, bromochloro- 1A'Cs
1309 CH2FI fluoroiodomethane   
1310 CH2Br2 dibromomethane 1A1C2v
1311 CH2ClI chloroiodomethane   
1312 CH2I2 Diiodomethane   
1313 SiH2Cl2 dichlorosilane 1A1C2v
1314 CH3MgBr Methyl Magnesium Bromide   
1315 CH2CHF Ethene, fluoro- 1A'Cs
1316 C2H3Cl Ethene, chloro- 1A'Cs
1317 C2H3Br vinyl bromide 1A'Cs
1318 C2H3I Vinyl iodide   
1319 CH2FOH fluoromethanol   
1320 CH3OCl methyl hypochlorite 1A'Cs
1321 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1322 CHClCH3 1-chloroethyl radical 2AC1
1323 C2H5F fluoroethane 1A'Cs
1324 CH3CH2Cl Ethyl chloride 1A'Cs
1325 C2H5Br Ethyl bromide 1A'Cs
1326 C2H5I Ethyl iodide   
1327 KrF2 Krypton difluoride 1ΣGD∞h
1328 XeF2 Xenon difluoride   
1329 B4H10 Tetraborane(10) 1A1C2v
1330 C4 Carbon tetramer 3ΣgD∞h
1331 C4 Carbon tetramer   
1332 C4+ Carbon tetramer cation 2ΠgD∞h
1333 C4H2 Diacetylene 1ΣgD∞h
1334 C4H2+ diacetlyene cation 2ΠgD∞h
1335 C2H3CCH 1-Buten-3-yne 1A'C1
1336 C4H4 cyclobutadiene 1AgD2h
1337 C4H4 Tetrahedrane   
1338 H2CCCCH2 Butatriene 1AgD2h
1339 C4H6 1-Methylcyclopropene 1AC1
1340 C4H6 Cyclobutene 1A1C2v
1341 C4H6 Methylenecyclopropane 1A1C2v
1342 CH2CCHCH3 1,2-Butadiene 1A'C1
1343 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1344 CH2CHCHCH2 1,3-Butadiene 1AC2
1345 CH3CCCH3 2-Butyne 1A1'D3h
1346 CHCCH2CH3 1-Butyne 1A'Cs
1347 CH3CHCHCH2 methylallyl radical 2A"Cs
1348 C4H8 methylcyclopropane 1A'Cs
1349 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1350 CH2CHCH2CH3 1-Butene 1AC1
1351 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1352 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1353 Al(CH3)3 trimethyl aluminum 1A'C3h
1354 C(CH3)3 Tert-butyl radical 2A"C3v
1355 CH2CH(CH3)2 Isobutyl radical 2A'C1
1356 CH3CHCH2CH3 2-Butyl radical 1AC1
1357 CH3CH(CH3)CH3 Isobutane 1A1C3v
1358 CH3CH2CH2CH3 Butane 1AgAnti
1359 CH3CH2CH2CH3 Butane 1AGauche
1360 Li3N trilithium nitride 1A'D3h
1361 Li3N trilithium nitride 1A1C3v
1362 C2N2 Cyanogen 1ΣgD∞h
1363 C2N2+ Cyanogen cation 2ΠgD∞h
1364 P4 Phosphorus tetramer 1A1Td
1365 As4 Arsenic tetramer 1A1Td
1366 HCCCN Cyanoacetylene 1ΣC∞v
1367 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1368 H2CNCN cyanamide, methylene   
1369 HNCCNH Ethenediimine   
1370 C3H3N acrylonitrile 1A'Cs
1371 C3H3N+ acrylonitrile cation 2A"Cs
1372 CH3N3 methyl azide 1A'Cs
1373 NH2CCNH2 Diaminoacetylene 1AC2
1374 NH2CCNH2 Diaminoacetylene 1A1D2d
1375 NH2CH2CN Aminoacetonitrile 1A'Cs
1376 CH3NHN2+ methyl azide, protonated 1AC1
1377 C2H5CN ethyl cyanide 1A'Cs
1378 CH5N3 Guanidine 1AC1
1379 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1380 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1381 H2NCHCHNH2 diaminoethylene   
1382 CH6N3+ guanidinium 1A1'D3h
1383 CH6N3+ guanidinium 1A1D3
1384 C3H7N Cyclopropylamine 1A'C1
1385 CH7N3 triaminomethane   
1386 C4H8 cyclobutane 1A1D2d
1387 C2H8N2 Ethylenediamine 1AgC2h
1388 CH3NHNHCH3 dimethyl hydrazine 1AC2
1389 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1390 N(CH3)3 Trimethylamine 1A1C3v
1391 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1392 P(CH3)3 trimethylphosphine 1A1C3v
1393 N(SiH3)3 trisilylamine   
1394 As(CH3)3 trimethyl arsine 1A1C3v
1395 (CH3)3NH+ protonated trimethyl amine   
1396 C3H7NH3+ n-propylamine, protonated 1A'Cs
1397 Na2O2 disodium dioxide   
1398 K2O2 dipotassium dioxide   
1399 C3O Tricarbon monoxide 1ΣC∞v
1400 B2O2 Diboron dioxide 1ΣgD∞h
1401 ONNO NO dimer 1Agtrans C2H
1402 ONNO NO dimer 1A1cis C2V
1403 S2N2 Disulfur dinitride 1AGD2h
1404 CO3-- carbonate 1A1'D3h
1405 CS3-- Carbonotrithioate   
1406 NO3 Nitrogen trioxide 2A1'all bonds equal
1407 NO3- nitrate anion 1A1'D3h
1408 NO3+ nitrogen trioxide cation 1A1C2v
1409 NO3+ nitrogen trioxide cation 1A1'D3h
1410 SO3 Sulfur trioxide 1A1'D3h
1411 SO3- Sulfur trioxide anion 2A1pyramidal
1412 SO3- Sulfur trioxide anion 2A2"planar
1413 SO3-- Sulfate dianion   
1414 SO3+ Sulfur trioxide cation 2A2'D3h
1415 SeO3 selenium trioxide 1A1'D3h
1416 S4 Sulfur tetramer   
1417 S4 Sulfur tetramer   
1418 S4 Sulfur tetramer   
1419 TeO3 Tellurium trioxide   
1420 HCO3- bicarbonate anion   
1421 HNO3 Nitric acid 1A'Cs
1422 HSO3 Hydroxysulfonyl radical 2AC1
1423 NH2NO2 nitramide 1A'Cs
1424 C3H2O Propadienal   
1425 C3H2O Propadienal   
1426 C2H2O2 Ethanedial 1AgC2h
1427 H2CO3 Carbonic acid 1A1C2v
1428 H2NO3+ Nitric Acid, Protonated 1A1C2v
1429 H2SO3 Sulfurous acid 1A'Cs
1430 C2H3NO Nitrosoethylene   
1431 CH3NCO methylisocyante   
1432 HOCH2CN cyanomethanol   
1433 CH3COO- acetate anion 1A'eclipsed
1434 CH3NO2 Methane, nitro- 1A'Cs
1435 CH3ONO Methyl nitrite 1A'C1
1436 NH2COOH Carbamic acid 1A'Cs
1437 NH2COOH Carbamic acid 1AC1
1438 H3BO3 Boric acid 1A'C3h
1439 H3AlO3 Aluminum hydroxide   
1440 H3CO3+ carbonic acid, protonated 1A'C3h
1441 C3H4O allenol 1A'Cs
1442 C3H4O Cyclopropanone 1A1C2v
1443 CH2CHCHO Acrolein 1A'Cs
1444 CH2CHCHO Acrolein   
1445 NH2CONH2 Urea 1AC2
1446 NH2CONH2 Urea 1A'Cs
1447 NH2CONH2 Urea 1A1C2v
1448 NH2CSNH2 Thiourea 1AC2
1449 C2H4O2 1,3-dioxetane 1AgD2h
1450 CH3COOH Acetic acid 1A'Cs
1451 CH3OCHO methyl formate 1A'Cs
1452 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1453 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1454 NH3COOH+ protonated Carbamic acid 1A'Cs
1455 CH3COCH2 Acetonyl radical 2A"Cs
1456 CH2C(OH)NH2 1-amino vinyl alchohol   
1457 CH3C(OH)=NH Ethaninidic acid   
1458 CH3CHNOH Acetaldoxime 1A'CS trans
1459 CH3CHNOH Acetaldoxime 1A'CS cis
1460 CH3CONH2 Acetamide 1A'C1
1461 HCONHCH3 N-methylformamide 1A'CS cis
1462 HCONHCH3 N-methylformamide 1A'CS trans
1463 CH3CSNH2 Ethanethioamide   
1464 CH5N2O+ urea, N-protonated 1A'Cs
1465 H2NCOHNH2+ urea, protonated 1A'Cs
1466 C2H5OO ethylperoxy radical 2A'Cs
1467 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1468 C3H5OH Cyclopropanol 1AC1
1469 C3H6O 2-Propen-1-ol 1AC1
1470 C3H6O Acetone enol 1A'Cs
1471 C3H6O Oxetane 1A1C2v
1472 C3H6O Oxetane 1A'Cs
1473 C3H6O Propylene oxide 1AC1
1474 CH3CH2CHO Propanal 1A'Cs
1475 CH3COCH3 Acetone 1A1C2v
1476 CH3COCH3- acetone anion 2A'Cs
1477 C3H6S Thietane 1A'Cs
1478 C3H6S Thiirane, methyl- 1AC1
1479 CH3CSCH3 Thioacetone 1A1C2v
1480 C2H6O2 1,2-Ethanediol 1AgC2h
1481 CH3OOCH3 dimethylperoxide 1AgC2h
1482 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1483 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1484 CH3SSCH3 Disulfide, dimethyl 1AC2
1485 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1486 C3H7OH 1-Propanol 1A'Cs
1487 C3H7OH 1-Propanol   
1488 CH3CHOHCH3 Isopropyl alcohol 1AC1
1489 CH3OC2H5 Ethane, methoxy- 1A'Cs
1490 C3H7SH 1-Propanethiol 1A'Cs
1491 CH3CHSHCH3 2-Propanethiol 1A'Cs
1492 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1493 Li2F2 Lithium fluoride dimer   
1494 Na2Cl2 Disodium dichloride 1AgC2h
1495 C2F2 difluoroacetylene 1ΣgD∞h
1496 C2Cl2 dichloroacetylene 1ΣgC2h
1497 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1498 FNO2 Nitryl fluoride 1A1C2v
1499 FONO Nitrosyl hypofluorite 1A'CS cis
1500 ClNO2 Nitryl chloride 1A1C2v
1501 ClONO chlorine nitrite 1A'CS cis
1502 BrONO Bromine nitrite 1A'CS trans
1503 N2F2 (Z)-Difluorodiazene 1A1C2v
1504 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1505 CF2O Carbonic difluoride 1A1C2v
1506 CF2O+ Carbonic difluoride cation   
1507 COFCl Carbonic chloride fluoride 1A'Cs
1508 CCl2O Phosgene 1A1C2v
1509 Cl2CS Thiophosgene 1A1C2v
1510 COBr2 Carbonic dibromide 1A1C2v
1511 BF3 Borane, trifluoro- 1A'D3h
1512 BF3- Borane, trifluoro- anion 2A1D3h
1513 BF3- Borane, trifluoro- anion 2A1C3v
1514 BF3+ boron trifluoride cation 2A2'D3h
1515 BF3+ boron trifluoride cation 2B2C2v
1516 BF3+ boron trifluoride cation   
1517 AlF3 Aluminum trifluoride 1A1'D3h
1518 BClF2 Chlorodifluoroborane   
1519 AlF2Cl Aluminum chloride difluoride 1A1C2v
1520 ScF3 Scandium trifluoride 1A1'D3h
1521 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1522 BCl3 Borane, trichloro- 1A1'D3h
1523 BCl3+ Boron Trichloride cation   
1524 GaF3 Gallium trifluoride 1A1'D3h
1525 AlCl3 Aluminum trichloride 1A1'D3h
1526 GaCl3 Gallium trichloride 1A1'D3h
1527 BBr3 Boron tribromide 1A1'D3h
1528 ClO3- chlorate anion 1A1C3v
1529 CF3 Trifluoromethyl radical 2A1C3v
1530 CF3- Trifluoromethyl anion 1A1C3v
1531 CF3+ Trifluoromethyl cation 1A1'D3h
1532 CF2Cl difluorochloromethyl radical   
1533 SiF3 Silicon trifluoride radical 2A1C3v
1534 SiF3+ Silicon trifluoride cation 1A1'D3h
1535 CFCl2 dichlorofluoromethyl radical   
1536 CCl3 Trichloromethyl radical 2A1C3
1537 CCl3- Trichloromethyl anion 1A1C3v
1538 CCl3+ Trichloromethyl cation 1A1'D3h
1539 SiCl3 trichlorosilyl radical 2A1C3v
1540 SiCl3+ trichlorosilyl cation 1A1'D3h
1541 CBr3 tribromomethyl radical   
1542 FOOF Perfluoroperoxide 1AC2
1543 ClO2F Chloryl fluoride 1A'Cs
1544 F2SO Thionyl Fluoride 1A'Cs
1545 ClOOCl Dichlorine dioxide 1AC2
1546 FSSF Difluorodisulfane 1AC2
1547 S2F2 Thio-thionyl fluoride 1A'Cs
1548 SOCl2 thionyl chloride 1A'Cs
1549 SSCl2 Thiothionyl chloride   
1550 SeOCl2 selenium oxychloride 1A'Cs
1551 NF3 Nitrogen trifluoride 1A1C3v
1552 NF3- Nitrogen trifluoride anion 2A1C3v
1553 NF3- Nitrogen trifluoride anion 2ACs
1554 NF3+ Nitrogen trifluoride cation 2A1C3v
1555 PF3 Phosphorus trifluoride 1A1C3v
1556 NCl3 nitrogen trichloride 1A1C3v
1557 AsF3 Arsenic trifluoride 1A1C3v
1558 PCl3 Phosphorus trichloride 1A1C3v
1559 SbF3 Antimony Trifluoride   
1560 AsCl3 Arsenous trichloride 1A1C3v
1561 SbCl3 Antimony Trichloride   
1562 NBr3 Nitrogen Tribromide 1A1C3v
1563 PBr3 Phosphorus tribromide 1A1C3v
1564 NI3 Nitrogen triiodide   
1565 PI3 Phosphorus triiodide   
1566 ClSSCl Disulfur dichloride 1AC2
1567 SF3 Sulfur trifluoride 2A'Cs
1568 ClF3 Chlorine trifluoride 1A1'D3h
1569 ClF3 Chlorine trifluoride 1A1C2v
1570 BrF3 Bromine trifluoride 1A1C2v
1571 IF3 iodone trifluoride   
1572 HClO3 Chloric Acid 1A'Cs
1573 HClO3 Chloric Acid 1AC1
1574 CHF3 Methane, trifluoro- 1A1C3v
1575 CHF2Cl difluorochloromethane 1A'Cs
1576 SiHF3 trifluorosilane   
1577 CHFCl2 fluorodichloromethane 1A'Cs
1578 CDCl3 trichloromethane-d 1A1C3v
1579 CHCl3 Chloroform 1A1C3v
1580 CHBrF2 Methane, bromodifluoro- 1A'Cs
1581 SiHCl3 Trichlorosilane 1A1C3v
1582 CHFClBr fluorochlorobromomethane 1AC1
1583 CHBrCl2 Methane, bromodichloro- 1A'Cs
1584 CHF2I difluoroiodomethane   
1585 CHBr2F dibromofluoromethane   
1586 CHFClI fluorochloroiodomethane   
1587 CHClBr2 Methane, dibromochloro- 1A'Cs
1588 CHBr3 bromoform 1A1C3v
1589 NF3H+ protonated nitrogen trifluoride 1A1C3v
1590 AsF3H+ Arsenic trifluoride, protonated   
1591 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1592 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1593 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1594 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1595 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1596 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1597 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1598 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1599 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1600 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1601 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1602 CH3COF Acetyl fluoride 1A'NULL
1603 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1604 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1605 CH3COCl Acetyl Chloride 1A'Cs
1606 C2H4F2 1,2-difluoroethane 1AgC2H anti
1607 C2H4F2 1,2-difluoroethane 1AC2 gauche
1608 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1609 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1610 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1611 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1612 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1613 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1614 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1615 CH2BrCH2Cl 1-bromo-2-chloroethane   
1616 CH2BrCH2Cl 1-bromo-2-chloroethane   
1617 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1618 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1619 CH2CHCH2F Allyl Fluoride   
1620 CH2CHCH2F Allyl Fluoride   
1621 CH3CHCHF trans-1-Fluoro-1-propene   
1622 C3H5Cl 1-Propene, 3-chloro- 1AC1
1623 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1624 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1625 CH2FCH2OH 2-fluoroethanol   
1626 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1627 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1628 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1629 CH2FCH2CH3 1-Fluoropropane   
1630 CH3CHFCH3 2-Fluoropropane 1A'Cs
1631 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1632 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1633 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1634 CH3CH2CH2Br n-propyl bromide 1A'Cs
1635 CH3CHBrCH3 i-propyl bromide 1A'Cs
1636 B5H9 pentaborane9   
1637 C5H4 pentatetraene   
1638 C5H5 cyclopentadienyl radical 2B1C2v
1639 C5H5- cylopentadienyl anion 1A1'D5h
1640 C5H6 1,3-Cyclopentadiene 1A1C2v
1641 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1642 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1643 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1644 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1645 C5H6 Cyclopropylacetylene 1A'C1
1646 C5H6 Propellane 1A1D3h
1647 C5H7 cyclopentenyl radical 2A2C2v
1648 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1649 C5H8 1,2-Pentadiene 1A'C1
1650 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1651 C5H8 1,3-Pentadiene, (E)- 1A'C1
1652 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1653 C5H8 1,4-Pentadiene 1AC2
1654 C5H8 1-pentyne 1A'Cs
1655 C5H8 2,3-Pentadiene 1AC1
1656 C5H8 Bicyclo[1.1.1]pentane   
1657 C5H8 Cyclobutane, methylene- 1A'Cs
1658 C5H8 Cyclopentene 1A'Cs
1659 C5H8 Ethenylcyclopropane 1A'Cs
1660 C5H10 1-Butene, 2-methyl- 1AC1
1661 C5H10 2-Butene, 2-methyl- 1A'Cs
1662 C5H10 2-Pentene, (E)- 1A'Cs
1663 C5H10 2-Pentene, (Z)- 1AC1
1664 C5H10 Cyclopentane 1AC1
1665 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1666 CH2CHCH2CH2CH3 1-pentene 1AC1
1667 CH2CHCH2CH2CH3 1-pentene 1AC1
1668 C5H11 2-Methylbut-2-yl radical 1AC1
1669 C5H12 Butane, 2-methyl- 1AC1
1670 C5H12 Pentane 1A1C2v
1671 C5H12 Propane, 2,2-dimethyl- 1A1Td
1672 Si(CH3)4 tetramethylsilane 1A1Td
1673 N2O3 Dinitrogen trioxide 1A'Cs
1674 C3H2N2 Malononitrile 1A1Cs
1675 CH2N4 1H-Tetrazole 1A'Cs
1676 C3H3N2 imidazolyl radical 2B1C2v
1677 C3H3N2- imidizolyl anion 1A1C2v
1678 C4H4N pyrrolide radical 2A2C2v
1679 C4H4N- pyrrolide anion 1A1C2v
1680 C3H4N2 1H-Imidazole 1A'Cs
1681 C3H4N2 1H-Pyrazole 1A'Cs
1682 C3H4N2 2H-Imidazole 1A1C2v
1683 C3H4N2 4H-Imidazole 1A'Cs
1684 C4H5N (E)-2-Butenenitrile 1A'Cs
1685 C4H5N (Z)-2-Butenenitrile 1A'Cs
1686 C4H5N Cyclopropanecarbonitrile 1A'Cs
1687 C4H5N Pyrrole 1A1C2v
1688 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1689 C4H6N+ pyrrole, beta-protonated 1A'Cs
1690 C4H6N+ pyrrole, protonated 1A1C2v
1691 C3H6N2 3-Aminopropionitrile 1A'Cs
1692 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1693 CH3CH2CH2CN Butanenitrile 1A'Cs
1694 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1695 C5H8 Spiropentane 1A1D2d
1696 C4H9N Cyclobutylamine 1A'Cs
1697 C4H9N Pyrrolidine 1A'Cs
1698 C3H10N2 1,2-Diaminopropane 1AC1
1699 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1700 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1701 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1702 NH(C2H5)2 diethylamine 1A'Cs
1703 NC4H12+ tetramethyl ammonium cation 1A1Td
1704 C3O2 Carbon suboxide 1ΣGD∞h
1705 C3O2+ Carbon suboxide cation 2ΠUD∞h
1706 B2O3 diboron trioxide   
1707 B2O3 diboron trioxide   
1708 MgCO3 Magnesium Carbonate 1A1C2v
1709 BeCO3 Beryllium Carbonate 1A1C2v
1710 CaCO3 Calcium Carbonate 1A1C2v
1711 ONONO Nitrosyl nitrite 1A1C2v
1712 PO4--- phosphate 1A1Td
1713 SO4-- sulfate 1A1Td
1714 HOONO2 peroxy nitric acid 1AC1
1715 HSO4- bisulfate anion 1A'Cs
1716 C3H2O2 Propiolic acid 1A'Cs
1717 CHOCOOH oxo acetic acid 1A'Cs
1718 CHOOCHO diformyl ether   
1719 H2SO4 Sulfuric acid 1AC1
1720 H2SeO4 Selenic acid 1AC2
1721 C3H3NO Isoxazole 1A'Cs
1722 C3H3NO Oxazole 1A'Cs
1723 C3H3NS Thiazole   
1724 CH3NO3 Methyl nitrate 1A'Cs
1725 H3PO4 Phosphoric Acid 1AC3
1726 C4H4O Furan 1A1C2
1727 CH3COCCH 3-butyn-2-one 1A'Cs
1728 C4H4S Thiophene 1A1C2v
1729 C4H4Se selenophene   
1730 C3H4O2 β–Propiolactone 1A'Cs
1731 C3H4O2 2-Propenoic acid 1A'Cs
1732 C3H4O2 Methyl glyoxal 1A'Cs
1733 C3H4O2 propanedial 1AC1
1734 C3H4O2 propenalol 1A'Cs
1735 HOCHCCHOH allenediol 1AC2
1736 C2H4O3 1,2,3-trioxolane 1A'Cs
1737 C2H4O3 trioxolane124 1AC2
1738 HOCH2COOH Hydroxyacetic acid 1ACs
1739 CH2CHCONH2 Acrylamide 1ACs
1740 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1741 CH3OCH2CN Methoxyacetonitrile 1AC1
1742 CH5N3S Hydrazinecarbothioamide 1AC1
1743 H2NCH2COOH Glycine 1A'Cs
1744 CH3SO2NH2 methanesulfonamide 1A'Cs
1745 C4H6O cis-2-butenal 1ACs
1746 C4H6O Cyclobutanone 1A1C2v
1747 C4H6O Furan, 2,3-dihydro- 1AC1
1748 C4H6O Furan, 2,5-dihydro- 1A1Cs
1749 CH2CHOCHCH2 Vinyl ether 1A1C2v
1750 CH2CHOCHCH2 Vinyl ether 1AC1
1751 CHOCHCHCH3 2-Butenal 1A'Cs
1752 C4H6S Thiophene, 2,3-dihydro- 1AC1
1753 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1754 CH2CHSCHCH2 Divinyl sulfide   
1755 C2H6N2O Urea, methyl- 1AC1
1756 C3H6O2 1,3-Dioxolane 1AC2
1757 CH3CH2COOH Propanoic Acid 1A'Cs
1758 CH3COOCH3 methyl acetate 1A'Cs
1759 HCOOC2H5 Ethyl formate 1A'Cs
1760 C2H6O2S Dimethyl sulfone 1A1C2v
1761 CH3SSSCH3 dimethyl trisulfide 1AC2
1762 C3H7NO dimethylformamide 1A'Cs
1763 C3H7NO Propanamide 1A'C1
1764 C2H3OC2H5 Ethene, ethoxy- 1AC1
1765 C4H8O Cyclobutanol 1A'C1
1766 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1767 CH3COCH2CH3 2-Butanone 1AC1
1768 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1769 CHOCH2CH2CH3 Butanal 1A'Cs
1770 C4H8S Thiophene, tetrahydro- 1AC1
1771 C3H8O2 1,3-Propanediol 1A1C1
1772 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1773 C3H8O2 Methane, dimethoxy- 1AC2
1774 C3H8O2 Methane, dimethoxy- 1A1C2v
1775 C3H8O2 Propylene glycol 1AC1
1776 C3H8S2 1,3-Propanedithiol 1A1C1
1777 C4H10O 1-Butanol 1A'Cs
1778 C4H10O 1-Propanol, 2-methyl- 1AC1
1779 C4H10O 2-Butanol, (.+/-.)- 1AC1
1780 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1781 C4H10O Ethoxy ethane 1A1C2v
1782 C4H10O Methyl propyl ether 1AC1
1783 C4H10O Propane, 2-methoxy- 1A'Cs
1784 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1785 C2H5SC2H5 Diethyl sulfide 1A1C2v
1786 C4H9SH 1-Butanethiol   
1787 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1788 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1789 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1790 FNO3 Fluorine nitrate 1A'Cs
1791 ClONO2 Chlorine nitrate 1A'Cs
1792 BrONO2 Bromine nitrate 1A'Cs
1793 TiCl4 Titanium tetrachloride 1A1Td
1794 ClO4- perchlorate anion 1A1Td
1795 BF4- tetrafluoroboron anion 1A1Td
1796 ClFO3 Perchloryl fluoride 1A1Cs
1797 SO2F2 Sulfuryl fluoride 1A1C2v
1798 SO2Cl2 Sulfuryl chloride 1A1C2v
1799 F3NO Nitrogen trifluoride oxide 1A1C3v
1800 F3PO Phosphoryl fluoride 1A1C3v
1801 Cl3PO Phosphoryl chloride 1A1C3v
1802 CF4 Carbon tetrafluoride 1A1Td
1803 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1804 SiF4 Silicon tetrafluoride 1A1Td
1805 CF2Cl2 difluorodichloromethane 1A1C2v
1806 TiF4 Titanium tetrafluoride 1A1Td
1807 CFCl3 Trichloromonofluoromethane 1A1C3v
1808 CF3Br Bromotrifluoromethane 1A1C3v
1809 GeF4 Germanium tetrafluoride 1A1Td
1810 CCl4 Carbon tetrachloride 1A1Td
1811 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1812 SiCl4 Silane, tetrachloro- 1A1Td
1813 CBrCl2F bromodichlorofluoromethane   
1814 CBrCl3 Methane, bromotrichloro- 1A1C3v
1815 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1816 GeCl4 Germanium Tetrachloride 1A1Td
1817 CBr2ClF dibromochlorofluoromethane   
1818 CBr2Cl2 dibromodichloromethane 1A1C2v
1819 CCl3I trichloroiodomethane   
1820 CFBr3 fluorotribromomethane 1A1C3v
1821 CFClBrI fluorochlorobromoiodomethane   
1822 CBr3Cl tribromochloromethane 1A1C3v
1823 CF2I2 difluorodiiodomethane   
1824 CBr4 Carbon tetrabromide 1A1Td
1825 CCl2I2 dichlorodiiodomethane   
1826 SiBr4 Silicon tetrabromide 1A1Td
1827 GeBr4 Germanium tetrabromide   
1828 CI4 tetraiodomethane   
1829 SiI4 silicon tetraiodide   
1830 ClOF3 Chlorine trifluoride oxide 1A'Cs
1831 SF4 Sulfur tetrafluoride 1A1C2v
1832 SeF4 Selenium tetrafluoride   
1833 SCl4 Sulfur tetrachloride   
1834 C2HF3 Trifluoroethylene 1A'Cs
1835 C2HF3+ Trifluoroethylene cation 2A"Cs
1836 CHClCCl2 Trichloroethylene 1A'Cs
1837 HClO4 perchloric acid 1ACs
1838 HSO3F Fluorosulfonic acid 1AC1
1839 CF3OH trifluoromethanol 1A'Cs
1840 CH2ClCCCl 1,3-dichloropropyne   
1841 CHCl2CCH 3,3-dichloropropyne   
1842 CHCl2CHO dichloroacetaldehyde 1AC1
1843 CHCl2CHO dichloroacetaldehyde   
1844 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1845 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1846 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1847 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1848 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1849 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1850 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1851 SiCl3CH3 methyltrichlorosilane 1A1C3v
1852 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1853 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1854 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1855 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1856 CH2FCH2CH2F 1,3-difluoropropane   
1857 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1858 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1859 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1860 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1861 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1862 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1863 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1864 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1865 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1866 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1867 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1868 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1869 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1870 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1871 XeF4 Xenon tetrafluoride   
1872 C2H2N2O Furazan   
1873 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1874 NH3BF3 Amminetrifluoroboron 1A1C3v
1875 C6H2 hexatriyne 1ΣgD∞h
1876 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1877 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1878 C6H4 Benzyne 1A1C2v
1879 C6H5 phenyl 2A1C2v
1880 C6H5- phenyl anion 1A1C2v
1881 C6H6 Prismane   
1882 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1883 C6H6 2,4-Hexadiyne 1A1'D3h
1884 C6H6 Benzene 1A1gD6h
1885 C6H6 Benzvalene 1A1C2v
1886 C6H6 Dewar Benzene   
1887 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1888 C6H6 Trimethylenecycopropane 1A'D3h
1889 C6H7+ benzene, protonated 1A1C2v
1890 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1891 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1892 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1893 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1894 C6H8 1,4-Cyclohexadiene 1AgC2v
1895 C6H8 3-Methylenecyclopentene 1AC1
1896 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1897 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1898 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1899 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1900 C6H10 1,4-Hexadiene, (E)- 1AC1
1901 C6H10 1,4-Hexadiene, (Z)- 1AC1
1902 C6H10 1,5-Hexadiene 1AgC2
1903 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1904 C6H10 1-Hexyne 1A'Cs
1905 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1906 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1907 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1908 C6H10 2-Hexyne 1A'C1
1909 C6H10 3-Hexyne 1A1C2v
1910 C6H10 cyclohexene 1AC2
1911 C6H10 Cyclopentene, 1-methyl- 1AC1
1912 C6H10 Cyclopentene, 3-methyl- 1AC1
1913 C6H10 Cyclopentene, 4-methyl- 1AC1
1914 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1915 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1916 C6H12 (E)-2-Hexene 1AC1
1917 C6H12 (E)-3-methylpent-2-ene 1AC1
1918 C6H12 (E)-hex-3-ene 1AGCi
1919 C6H12 (Z)-3-methylpent-2-ene 1AC1
1920 C6H12 (Z)-hex-2-ene 1AC1
1921 C6H12 (Z)-hex-3-ene 1AC2
1922 C6H12 2,3-dimethylbut-1-ene 1A'C2
1923 C6H12 Cyclohexane 1A1gChair
1924 C6H12 Cyclohexane 1Atwist boat
1925 C6H12 Cyclopentane, methyl- 1AC1
1926 C6H12 Ethylcyclobutane 1AC1
1927 C6H12 hex-1-ene 1A'Cs
1928 C6H14 Butane, 2,2-dimethyl- 1A'C1
1929 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1930 C6H14 Hexane 1AgC2h
1931 C6H14 Pentane, 2-methyl- 1AC1
1932 C6H14 Pentane, 3-methyl- 1A'Cs
1933 C4N2 2-Butynedinitrile 1ΣgD∞h
1934 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1935 C4H2N2 Fumaronitrile 1AgC2h
1936 C2H2N4 sym-tetrazine 1AgD2h
1937 C3H3N3 1,3,5-Triazine 1A1'D3h
1938 CH3N5 5-Aminotetrazole 1AC1
1939 C4H4N2 1,3-Diazine 1A1C2v
1940 C4H4N2 Pyrazine 1AgD2h
1941 C4H4N2 Pyridazine 1A1C2v
1942 C4H4N2 Succinonitrile 1AgC2h
1943 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1944 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1945 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1946 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1947 C5H5N Pyridine 1A1C2v
1948 B3N3H6 borazine 1A1'D3h
1949 C6H6 Fulvene 1A1C2v
1950 C5H6N+ Pyridinium 1A1C2v
1951 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1952 C5H7N (E)-2-Pentenenitrile 1A'Cs
1953 C5H7N (E)-3-Pentenenitrile 1AC1
1954 C5H7N (Z)-2-Pentenenitrile 1AC1
1955 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1956 C5H7N Cyclobutanecarbonitrile 1A'Cs
1957 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1958 C5H9N Butanenitrile, 2-methyl- 1AC1
1959 C5H9N Pentanenitrile 1A'Cs
1960 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1961 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1962 C5H11N Cyclopentanamine 1A'Cs
1963 C5H11N Piperidine 1A'NH equatorial
1964 C5H11N Piperidine 1A'NH axial
1965 C4H12N2 1,2-Butanediamine 1AC1
1966 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1967 Na2CO3 Sodium Carbonate 1A1C2v
1968 C2O4-- oxalate anion 1AgD2h
1969 C2O4-- oxalate anion 1A1D2d
1970 MgSO4 Magnesium Sulfate 1A1C2v
1971 N2O4 Dinitrogen tetroxide 1AgD2d
1972 C3H2O3 vinylene carbonate   
1973 C2H2O4 Oxalic Acid 1AgC2h
1974 C2H3NO3 Oxamic acid 1A'H out
1975 C2H3NO3 Oxamic acid 1A'H in
1976 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1977 C2H4N2O2 Oxalamide 1AgC2h
1978 C2H4N2S2 Ethanedithioamide 1AGC2h
1979 C2H4CO3 Ethylene carbonate 1A1C2v
1980 C2H4CO3 Ethylene carbonate 1AC2
1981 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1982 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1983 C2H4O4 Formic acid dimer 1AGC2h
1984 C4H5NO 3-Methylisoxazole 1AC1
1985 C4H5NO Isoxazole, 5-methyl- 1AC1
1986 C4H5NS 4-Methylthiazole 1AC1
1987 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1988 C5H6O 2H-Pyran   
1989 C5H6O 2-methylfuran 1A'Cs
1990 C5H6O 3-Methylfuran 1A'Cs
1991 C5H6O Pentadienal   
1992 C5H6S Thiophene, 2-methyl- 1A'Cs
1993 C5H6S Thiophene, 3-methyl- 1A'Cs
1994 C4H6O2 γ–Butyrolactone 1AC1
1995 C4H6O2 2,3-Butanedione 1AC2
1996 C4H6O2 2,3-Butanedione 1AgCi
1997 C4H6O2 Crotonic Acid 1A'Cs
1998 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1999 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2000 C4H6OS Vinyl sulfoxide 1A'Cs
2001 CH6N4S Carbonothioic dihydrazide 1AC2
2002 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2003 C2H6N2O2 Dimethylnitroamine 1AC1
2004 C3H6O3 1,3,5-Trioxane 1A1C1
2005 C3H6S3 1,3,5-Trithiane 1A1C3v
2006 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2007 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2008 C4H7NO 2-Pyrrolidinone 1AC1
2009 C4H7NO Ethoxyacetonitrile 1A'Cs
2010 C4H7NO Methacrylamide 1AC1
2011 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2012 C3H7ONO Propyl nitrite 1A'Cs
2013 C3H7ONO Propyl nitrite 1AC1
2014 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2015 CH3CH(NH2)COOH Alanine 1AC1
2016 CH3NHCH2COOH Sarcosine 1AC1
2017 NH2CH2CH2COOH β–alanine 1AC1
2018 NH2COOC2H5 Urethane 1AC1
2019 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2020 C5H8O Cyclopentanone 1AC2
2021 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2022 C5H8O Methyl cyclopropyl ketone 1A'Cs
2023 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2024 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2025 NH2CONHC2H5 Urea, ethyl- 1AC1
2026 C4H8O2 1,3-Dioxane 1A'Cs
2027 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2028 C4H8O2 1,4-Dioxane 1AgC2h
2029 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2030 C4H8O2 Ethyl acetate 1A'Cs
2031 C4H8OS s-Ethyl thioacetate 1AC1
2032 C3H8O3 1,2,3-Propanetriol 1AC1
2033 C3H8O2S (Methylsulfonyl)ethane 1AC1
2034 C4H9NO Butanamide 1AC1
2035 C4H9NO Propanamide, 2-methyl- 1AC1
2036 C5H10O 2-Butanone, 3-methyl- 1AC1
2037 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2038 C5H10O 2-methylbutyraldehyde 1AC1
2039 C5H10O 2-Pentanone 1AC1
2040 C5H10O 3-Pentanone 1A1C2v
2041 C5H10O Cyclopentanol 1AC1
2042 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2043 C5H10O Pentanal 1A'C1
2044 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2045 C5H10S 3-Ethylthio-1-propene 1A'C1
2046 C5H10S Cyclopentanethiol 1AC1
2047 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2048 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2049 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2050 C4H10O2 1,3-Butanediol 1AC1
2051 C4H10O2 1,4-Butanediol 1AgC2h
2052 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2053 C4H10OS Diethyl sulfoxide 1AC1
2054 C4H10S2 1,4-Butanedithiol 1AgC2h
2055 C4H11NO Diethylhydroxylamine 1A'Cs
2056 C5H12O 1-Butanol, 2-methyl- 1AC1
2057 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2058 C5H12O 1-Pentanol 1A'Cs
2059 C5H12O 2-Butanol, 3-methyl- 1AC1
2060 C5H12O 2-Pentanol 1AC1
2061 C5H12O 3-Pentanol 1AC1
2062 C5H12O Butane, 1-methoxy- 1A'Cs
2063 C5H12O Propane, 1-ethoxy- 1A'Cs
2064 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2065 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2066 C5H12S 1-Pentanethiol 1A'C1
2067 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2068 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2069 C5H12S Butane, 1-(methylthio)- 1A'Cs
2070 C5H12S Ethyl propyl sulfide 1A'Cs
2071 C5H12S Propane, 2-(ethylthio)- 1A'C1
2072 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2073 C4F2 difluorobutadiyne   
2074 ClCOClCO Oxalyl chloride 1AGC2h
2075 CF3CN Acetonitrile, trifluoro- 1A1C3v
2076 B2F4 Diboron tetrafluoride 1AGD2h
2077 B2Cl4 Diboron tetrachloride 1A1D2
2078 C2F4 Tetrafluoroethylene 1AgD2h
2079 C2ClF3 Ethene, chlorotrifluoro-   
2080 CF2CCl2 difluorodichloroethylene 1A1C2v
2081 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2082 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2083 C2Cl4 Tetrachloroethylene 1AgD2h
2084 C2Br4 tetrabromoethene   
2085 CF3OF Trifluoromethylhypofluorite 1A'Cs
2086 SiF5- silicon pentafluoride anion   
2087 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2088 PF5 Phosphorus pentafluoride 1A1'D3h
2089 AsF5 Arsenic pentafluoride 1A1'D3h
2090 PCl5 Phosphorus pentachloride 1A1'C4v
2091 SF5 Sulfur pentafluoride 2A1C4v
2092 SF5+ pentafluoro sulfur cation 1A1'D3h
2093 BrF5 bromine pentafluoride 1A1C4v
2094 ClF5 chlorinepentafluoride 1A1C4v
2095 ClF5 chlorinepentafluoride 1A1'D3h
2096 IF5 pentafluoroiodine   
2097 CF3CHO trifluoroacetaldehyde 1A'Cs
2098 CCl3CHO trichloroacetaldehyde 1A'Cs
2099 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2100 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2101 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2102 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2103 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2104 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2105 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2106 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2107 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2108 CF3COOH trifluoroacetic acid 1A'Cs
2109 C4H3ClO Furan, 2-chloro 1A'Cs
2110 C4H3ClO Furan,3-chloro 1A'Cs
2111 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2112 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2113 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2114 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2115 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2116 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2117 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2118 C5H11Cl Pentane, 1-chloro- 1A'Cs
2119 C4H8O2 Butanoic acid 1AC1
2120 C6H5CH2 benzyl radical 2B1Cs
2121 C7H7 cycloheptatrienyl radical 2A2C2v
2122 C7H7+ cycloheptatrienyl cation 1A1'D7h
2123 C6H5CH3 toluene 1A'Cs
2124 C7H8 Norbornadiene 1A1C2v
2125 C7H12 Norbornane 1A1C2v
2126 C7H14 cycloheptane 1AC2
2127 C7H16 2-methylhexane 1AC1
2128 C7H16 3-methylhexane 1AC1
2129 C7H16 heptane 1A1C2v
2130 CH(CN)3 tricyanomethane   
2131 HN=C=C(CN)2 Dicyanoketenimine   
2132 C6H5NH2 aniline 1A'Cs
2133 C6H13N cyclohexanamine 1AC1
2134 C6H15N triethylamine 1AC3
2135 C4H2O3 Maleic Anhydride 1A1C2v
2136 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2137 C5H4O2 furfural 1A'OCCO cis
2138 C5H4O2 furfural 1A'OCCO trans
2139 C6H5OH phenol 1A'Cs
2140 C6H6O 2,5-Cyclohexadienone 1A1C2v
2141 HO2CCHNH2CH2OH Serine 1AC1
2142 C5H8O2 Acetylacetone 1AC2
2143 C7H10 Norbornene   
2144 C6H10O cyclohexanone 1A'Cs
2145 C6H12O Oxepane   
2146 C3H7OC3H7 di-n-propyl ether 1A1C2v
2147 C3H7OC3H7 di-n-propyl ether 1AC2
2148 F2CCCF2 tetrafluoroallene   
2149 CF3COO- trifluoro acetate anion 1A'Cs
2150 CF3COF trifluoroacetyl fluoride 1A'Cs
2151 PF6 Hexafluorophosphate neutral 2B2C2v
2152 PF6- Hexafluorophosphate ion 1A1GOh
2153 SF6 Sulfur Hexafluoride 1A1GOh
2154 SeF6 Selenium hexafluoride 1A1GOh
2155 SF5Cl sulfur chloropentafluoride 1A1C4v
2156 CF3CHF2 pentafluoroethane 1A'Cs
2157 C6H5F Fluorobenzene 1A1C2v
2158 C6H5Cl chlorobenzene 1A1C2v
2159 C6H5Br bromobenzene 1A1C2v
2160 C8H6 Calicene 1A1C2v
2161 C6H5CCH phenylacetylene 1A1C2v
2162 C8H6 benzocyclobutadiene 1A1C2v
2163 C8H6 Pentalene 1AgC2h
2164 C6H5CHCH2 Styrene 1A'Cs
2165 C8H8 cubane 1A1GOh
2166 C8H8 cyclooctatetraene 1A1D2d
2167 C6H5CH2CH3 Ethylbenzene 1A'Cs
2168 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2169 C8H14 Bicyclo[2.2.2]octane 1A1D3
2170 C8H16 cyclooctane 1A1D4d
2171 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2172 C8H18 Octane 1AGC2h
2173 C6H5CN phenyl cyanide 1A1C2v
2174 C6H12N2 Triethylenediamine 1A1'D3h
2175 S4N4 Tetrasulfur tetranitride   
2176 S8 Octasulfur 1A1D4d
2177 C6H4O2 parabenzoquinone 1AgD2h
2178 C6H5CHO benzaldehyde 1A'Cs
2179 C6H5OCH3 Anisole 1A'Cs
2180 C5H9NO2 Proline 1AC1
2181 C6H12O2 Methyl pivalate 1AC1
2182 C6H12O2 Hexanoic acid 1A1Cs
2183 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2184 C4F4 tetrafluorcyclobutadiene 1AGC2h
2185 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2186 CF3CF2Cl pentafluorochloroethane 1A'Cs
2187 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2188 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2189 C2F6 hexafluoroethane 1A1gD3d
2190 C2Cl6 hexachloroethane 1A1gD3d
2191 C6H4F2 orthodifluorobenzene 1A1C2v
2192 C6H4F2 1,4-difluorobenzene 1AgD2h
2193 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2194 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2195 C6H4Cl2 1,4-dichlorobenzene   
2196 C6H5NO nitrosobenzene 1A'Cs
2197 C9H8 Indene 1A'Cs
2198 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2199 C9H12 n-propyl benzene 1A'Cs
2200 C9H20 Nonane 1A1C2v
2201 C(CN)4 tetracyanomethane 1A1Td
2202 C5H4N4 purine 1ACs
2203 C8H7N Indole 1A'Cs
2204 C3H3N3O3 cyanuric acid 1A1'D3h
2205 C6H5COOH benzoic acid 1A'Cs
2206 CH3COC6H5 acetophenone 1AC1
2207 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2208 C3F6 hexafluoropropene   
2209 C6H3F3 Benzene trifluoride 123 1A1C2v
2210 C8H18O 1-Octanol   
2211 C10H8 Azulene 1A1C2v
2212 C10H8 naphthalene 1AgD2h
2213 C10H10 bullvalene   
2214 C10H16 adamantane 1A1Td
2215 C6N4 Tetracyanoethylene 1AGD2h
2216 C10H22 Decane 1AGC2h
2217 C4F6 perfluorobutadiene 1AgC2h
2218 C4F6 perfluorobutadiene 1AC2
2219 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2220 C3F8 perfluoropropane 1A1C2v
2221 B12H12-- Dodecahydrododecaborate(2-)   
2222 C12H8 biphenylene 1AgD2h
2223 C12H10 biphenyl 1AD2
2224 C12H10 Heptalene 1AC2
2225 C6H12O6 Inositol 1A1GD3d
2226 C6F6 hexafluorobenzene 1A1GD6h
2227 S2F10 disulphur decafluoride   
2228 C13H10 Fluorene   
2229 C14H10 Anthracene 1AgD2h
2230 C14H14 Bibenzyl 1AC2
2231 C12H10N2 azobenzene 1AGC2h
2232 C6H5COC6H5 benzophenone 1AC2
2233 C16H10 Pyrene 1AgD2h
2234 C19H16 Triphenylmethane 1AC3
2235 C24H12 Coronene 1A1GD6h
2236 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 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Cr Chromium atom cr  
9 Mn Manganese atom mn  
10 HI+ Hydrogen iodide cation hi+  
11 H2I+ Iodonium h2i+  
12 Fe Iron atom fe  
13 Co Cobalt atom cobalt  
14 Ni Nickel atom ni  
15 TiN Titanium mononitride tin  
16 SbN Antimony nitride sbn  
17 SeS- selenium monosulfide anion ses-  
18 Se2- selenium diatomic anion se2-  
19 H2ONH3 Water Ammonia Dimer h2onh3  
20 CuCl Copper monochloride cucl  
21 KI Potassium Iodide ki  
22 ZnF- Zinc monofluoride anion znf-  
23 ZnF+ Zinc monofluoride cation znf+  
24 SbF Antimony monofluoride sbf  
25 SbCl Antimony monochloride sbcl  
26 FHF Hydrogen difluoride fhf  
27 CuCN Copper cyanide cucn  
28 HCNN diazomethyl radical hcnn  
29 NH2BHNH2 diaminoborane nh2bhnh2  
30 NH2CH2NH3+ diaminoethane, protonated pdam  
31 CS2H+ Carbon disulfide, protonated cs2h+  
32 HNNO nitrosoazane hnno  
33 CH3CO- Acetyl anion ch3co-  
34 NH3CHO+ Formamide, N-Protonated nh3cho+  
35 H2OH2CO water formaldehyde dimer h2oh2co  
36 CH3OHH2O methanol water dimer ch3ohh2o  
37 H2OCH3OH water methanol dimer h2och3oh  
38 CH2BrI bromoiodomethane ch2bri  
39 CH2CHF+ fluoroethene cation ch2chf+  
40 CH3SiFH2 fluoromethylsilane ch3sifh2  
41 B(CH3)3 trimethylborane bme3  
42 SiH(CH3)3 trimethylsilane trimsi  
43 C3H7N Azetidine azet  
44 Li2O2 dilithium dioxide li2o2  
45 C2H2CO cyclopropenone c2h2co  
46 HCCCHO 2-propynal hcccho  
47 C2H2O2+ Ethanedial cation c2h2o2+  
48 H2CS3 thiocarbonic acid h2cs3  
49 C3H4O 2-Propyn-1-ol c107197  
50 C3H4O Methylketene c6004440  
51 NH2CONH2+ Urea cation urea+  
52 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
53 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
54 HCOOHH2O Formic acid water dimer hcoohh2o  
55 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
56 CH3COHCH3+ acetone, protonated acetoneh+  
57 H2OCH3OCH3 water dimethylether dimer h2och3och3  
58 Na2F2 Sodium Fluoride Dimer na2f2  
59 AlBr3 Aluminum Bromide albr3  
60 ClO3 Chlorine trioxide clo3  
61 BrO3- Bromate anion bro3-  
62 AsBr3 Arsenic tribromide asbr3  
63 CHCl2I dichloroiodomethane chcl2i  
64 CHI3 Iodoform chi3  
65 C2H2Br2 1,1-dibromoethene c2h2br2  
66 CH2FCHO Fluoroacetaldehyde ch2fcho  
67 CH2CFCH3 2-fluoropropene 2fpro  
68 C3H9O+ trimethyl oxonium cation c3h9o+  
69 C5H7 1,3-pentadienyl radical pdyl  
70 CH3CCCH2CH3 2-Pentyne 2pentyne  
71 C2H3N3 1H-1,2,4-Triazole c288880  
72 C4H5N 2H-pyrrole pyrrole2  
73 C4H5N 3H-pyrrole pyrrole3  
74 CH2CHCH2CN Allylcyanide ch2chch2cn  
75 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
76 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
77 CH3C(O)OO acetyl peroxy radical ch3coo2  
78 C4H4O+ Furan cation furan+  
79 C4H8O Furan, tetrahydro- thf  
80 C4H10O+ 1-Butanol cation butanol1+  
81 CCl4+ Carbon tetrachloride cation ccl4+  
82 CF3I trifluoroiodomethane cf3i  
83 CBr3I tribromoiododmethane cbr3i  
84 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
85 CHClCCHCl 1,3-dichloroallene chclcchcl  
86 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
87 NH3BCl3 Amminetrichloroboron nh3bcl3  
88 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
89 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
90 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
91 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
92 C4H9F 1-fluorobutane butaf1  
93 CH3CHFCH2CH3 2-fluorobutane butaf2  
94 C6H6 3,4-Dimethylenecyclobutene cb34m  
95 C6H6+ Benzene cation c6h6+  
96 C6H8 1,3-Cyclohexadiene cyhexadiene13  
97 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
98 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
99 C6H12 2,3-dimethyl-but-2-ene tmeet  
100 C6H12 3-methylenepentane c760214  
101 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
102 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
103 C5H5N E-2,4-pentadienenitrile bdcn  
104 Li2CO3 Lithium Carbonate li2co3  
105 C4H4O2 2(5H)-Furanone furanone  
106 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
107 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
108 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
109 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
110 HCONH2CN2H4 formamide aminomethanimine dimer d13  
111 C5H12S 1-Butanethiol, 2-methyl- c1878188  
112 C5H12S 2-Butanethiol, 2-methyl- c1679090  
113 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
114 C2F4+ Tetrafluoroethylene cation c2f4+  
115 C2FCl3 fluorotrichloroethene c2fcl3  
116 SbCl5 Antimony pentachloride sbcl5  
117 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
118 C7H8 cycloheptatriene cht  
119 C7H8 Quadricyclane qucy  
120 C6H7N 2-Methylpyridine mp  
121 N2O5 Dinitrogen pentoxide n2o5  
122 C5H5NO 2(1H)-Pyridinone c72762006  
123 C5H5NO 2(3H)-Pyridinone c9000048  
124 C5H5NO 2(5H)-Pyridinone c9000037  
125 C5H5NO 2-Pyridinol c109104  
126 C5H5NO 3(2H)-Pyridinone c9000004  
127 C5H5NO 3(4H)-Pyridinone c9000026  
128 C5H5NO 3(6H)-Pyridinone c9000015  
129 C5H5NO 3-Pyridinol c109002  
130 C5H5NO 4(1H)-Pryidinone c9000060  
131 C5H5NO 4(3H)-Pryidinone c9000059  
132 C5H5NO 4-Pyridinol c626642  
133 C6H6O 2,4-Cyclohexadienone c24599573  
134 C6H5SH Benzenethiol phsh  
135 C4H8O2S Sulfolane sulfolane  
136 CH(C2H3)3 trivinyl methane tvm  
137 C6H12O hexanal c6h12o  
138 CF3COCl trifluoroacetyl chloride cf3cocl  
139 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
140 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
141 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
142 CCl3CHCl2 pentachloroethane ccl3chcl2  
143 CH3C6H4CH3 meta-xylene mxylene  
144 CH3C6H4CH3 paraxylene pxylene  
145 C4O4-- squarate dianion c4o4--  
146 C4H4N2O2 Uracil uracil  
147 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
148 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
149 IF7 Iodine heptafluoride if7  
150 C6H4F2 metadifluorobenzene mdfb  
151 Fe(CO)5 Iron pentacarbonyl ipc  
152 Fe(C5H5)2 ferrocene fecp2  
153 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
154 C12H8 Acenaphthylene acenaph  
155 C14H10 Phenanthrene phenanthrene  
156 C18H12 Tetracene tetracene