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List of which calculations are completed at MP2 /LANL2DZ

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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 HeH+ Helium hydride cation 1ΣC∞v
12 Li Lithium atom 2SKh
13 Li- Lithium atom anion 1SKh
14 Li+ Lithium atom cation 1SKh
15 Na Sodium atom 2SKh
16 Na- Sodium atom anion 1SKh
17 K Potassium atom 2SKh
18 K- Potassium atom anion 1SKh
19 K+ Potassium atom cation 1SKh
20 Cu Copper atom 2SKh
21 Cu- Copper atom anion 1SKh
22 Cu+ Copper atom cation 1SKh
23 LiH Lithium Hydride 1ΣC∞v
24 LiH- lithium hydride anion 2ΣC∞v
25 LiH+ lithium hydride cation 2ΣC∞v
26 NaH sodium hydride 1ΣC∞v
27 NaH- sodium hydride anion 2ΣC∞v
28 NaH+ sodium hydride cation 2ΣC∞v
29 KH Potassium hydride 1ΣC∞v
30 KH+ Potassium hydrogen cation 2ΣC∞v
31 CuH Copper monohydride 1ΣC∞v
32 Be Beryllium atom 1SKh
33 Be- Beryllium atom anion 2PKh
34 Be+ Beryllium atom cation 2SKh
35 Mg Magnesium atom 1SKh
36 Mg- Magnesium atom anion 2PKh
37 Mg+ Magnesium atom cation 2SKh
38 Ca Calcium atom 1SKh
39 Ca- Calcium atom anion 2DKh
40 Ca+ Calcium atom cation 2SKh
41 Zn Zinc atom 1SKh
42 BeH beryllium monohydride 2ΣC∞v
43 BeH- berylium monohydride anion 1ΣC∞v
44 BeH+ beryllium monohydride cation 1ΣC∞v
45 MgH magnesium monohydride 2ΣC∞v
46 MgH- magnesium monohydride anion 1ΣC∞v
47 MgH+ magnesium monohydride cation 1ΣC∞v
48 CaH Calcium monohydride 2ΣC∞v
49 CaH+ Calcium monohydride cation 2ΣC∞v
50 TiH Titanium monohydride 4ΦC∞v
51 ZnH Zinc monohydride 2ΣC∞v
52 ZnH+ Zinc, protonated   
53 BeH2 beryllium dihydride 1ΣgD∞h
54 BeH2+ Beryllium dihydride cation 2ΣC∞v
55 BeH2+ Beryllium dihydride cation 2ΣuD∞h
56 BeH2+ Beryllium dihydride cation   
57 MgH2 magnesium dihydride 1ΣgD∞h
58 CaH2 Calcium Hydride 1ΣgD∞h
59 ZnH2 Zinc hydride 1ΣgD∞h
60 B Boron atom 2PKh
61 B Boron atom 4PKh
62 B- Boron atom anion 3PKh
63 B+ Boron atom cation 1SKh
64 Al Aluminum atom 2PKh
65 Al- Aluminum atom anion 3PKh
66 Al+ Aluminum atom cation 1SKh
67 Sc Scandium atom 2DKh
68 Sc+ Scandium cation 3DKh
69 Ga Gallium atom 2P 
70 Ga- Gallium atom anion 3POh
71 Ga+ Gallium atom cation 1S 
72 BH Boron monohydride 1ΣC∞v
73 BH Boron monohydride 3ΠC∞v
74 BH- boron monohydride anion 2ΠC∞v
75 BH- boron monohydride anion 4ΣC∞v
76 BH+ boron monohydride cation 2ΣC∞v
77 AlH aluminum monohydride 1ΣC∞v
78 AlH- aluminum monohydride anion 2ΠC∞v
79 AlH+ aluminum monohydride cation 2ΣC∞v
80 ScH Scandium monohydride 1ΣC∞v
81 ScH+ Scandium monohydride cation 2ΣC∞v
82 GaH Gallium monohydride 1ΣC∞v
83 GaH+ Gallium monohydride cation 2ΣC∞v
84 BH2 boron dihydride 2A1C2v
85 BH2- boron dihydride anion 3B1C2v
86 BH2- boron dihydride anion 1A1C2v
87 BH2+ Boron dihydride cation 1ΣgD∞h
88 AlH2 aluminum dihydride 2A1C2v
89 AlH2- aluminum dihydride anion 1A1C2v
90 AlH2+ aluminum dihydride cation 1ΣgD∞h
91 BH3 boron trihydride 1A1'D3h
92 BH3- boron trihydride anion 2A2"D3h
93 BH3+ boron trihydride cation 2E'D3h
94 BH3+ boron trihydride cation 2B2C2v
95 BH3+ boron trihydride cation  C2v
96 AlH3 aluminum trihydride 1A1'D3h
97 AlH3- aluminum trihydride anion 2A2"D3h
98 AlH3- aluminum trihydride anion  C3v
99 AlH3+ aluminum trihydride cation 2ED3h
100 AlH3+ aluminum trihydride cation 2A1C2v
101 ScH3 Scandium trihydride 1A1'D3h
102 ScH3 Scandium trihydride 1A1C3v
103 GaH3 Gallium trihydride 1A1'D3h
104 BH4 borohydride 2B2C2v
105 BH4- borohydride anion 1A1Td
106 AlH4- Aluminum tetrahydride anion 1A1Td
107 C Carbon atom 3P0Kh
108 C Carbon atom 3P1Kh
109 C- Carbon atom anion 4SKh
110 C- Carbon atom anion 2DKh
111 C+ Carbon atom cation 2PKh
112 Si Silicon atom 3PKh
113 Si Silicon atom 1SKh
114 Si- Silicon atom anion 4SKh
115 Si+ Silicon atom cation 2PKh
116 Ti Titanium atom 3FKh
117 Ge Germanium atom 3PKh
118 Ge- Germanium anion 4SKh
119 Ge+ Germanium cation 2PKh
120 Sn Tin atom   
121 Sn+ Tin cation   
122 CH Methylidyne 2Π1/2C∞v
123 CH Methylidyne 4Σ-C∞v
124 CH- methylidyne anion 3ΣC∞v
125 CH+ Methylidyne cation 1ΣC∞v
126 SiH Silylidyne 2ΠC∞v
127 SiH- silicon monohydride anion 3ΣC∞v
128 SiH+ silicon monohydride cation 1ΣC∞v
129 GeH germylidene 2ΠC∞v
130 GeH+ Germaniun monohyrdide cation 1ΣC∞v
131 CH2 Methylene 3B1C2v
132 CH2 Methylene 3ΣGD∞h
133 CH2 Methylene 1A1C2v
134 CH2- methylene anion 2B1C2v
135 CH2+ methylene cation 2A1C2v
136 CH2+ methylene cation 2ΠD∞h
137 SiH2 silicon dihydride 1A1C2v
138 SiH2 silicon dihydride 3B1C2v
139 SiH2- silicon dihydride anion 2B1C2v
140 SiH2+ silicon dihydride cation 2A1C2v
141 GeH2 germylene 1A1C2v
142 GeH2- germylene anion 2B1C2v
143 CH3 Methyl radical 2A1D3h
144 CH3- methyl anion 1A1C3v
145 CH3+ methyl cation 1A1'D3h
146 SiH3 Silyl radical 2A1C3v
147 SiH3- Silyl anion 1A1C3v
148 SiH3+ Silyl cation 1A1'D3h
149 GeH3 Germyl radical 2A1C3v
150 GeH3+ germyl cation 1A1'D3h
151 CD4 methane-d4 1A1Td
152 CH2D2 methane-d2 1A1C2v
153 CH3D methane-d 1A1C3v
154 CH4 Methane 1A1Td
155 CH4- Methane anion 2A1Td
156 CH4- Methane anion 2A1C3v
157 CH4+ Methane cation 2B1C2v
158 CH4+ Methane cation 2T2Td
159 CH4+ Methane cation 2B2D2d
160 CHD3 methane-d3 1A1C3v
161 SiH2D2 silane-d2   
162 SiH4 Silane 1A1Td
163 GeH4 Germane 1A1Td
164 SnH4 Stannane   
165 SiH5+ Silane, protonated   
166 N Nitrogen atom 4SKh
167 N- Nitrogen atom anion 3SKh
168 N+ Nitrogen atom cation 3PKh
169 P Phosphorus atom 4SKh
170 P- Phosphorus atom anion 3PKh
171 P+ Phosphorus atom cation 3PKh
172 V Vanadium atom 4FKh
173 V+ Vanadium atom cation 5DKh
174 As Arsenic atomic 4SKh
175 As- Arsenic anion 3PKh
176 As+ Arsenic cation 3PKh
177 Sb Antimony atom   
178 NH Imidogen 3Σ-C∞v
179 NH Imidogen 1Σ+C∞v
180 NH- Imidogen anion 2ΠC∞v
181 NH+ imidogen cation 2ΠC∞v
182 PH phosphorus monohydride 3Σ-C∞v
183 PH phosphorus monohydride 1ΔC∞v
184 PH- phosphorus monohydride anion 2ΠC∞v
185 PH+ phosphorus monohydride cation 2ΠC∞v
186 AsH Arsenic monohydride 3ΣC∞v
187 AsH Arsenic monohydride 1ΣC∞v
188 AsH+ Arsenic monohydride cation 2ΠC∞v
189 SbH Antimony monohydride   
190 ND2 Amidogen-d2 2B1C2v
191 NH2 Amino radical 2B1C2v
192 NH2- amino anion 1A1C2v
193 NH2+ Amino cation 3B1C2v
194 NH2+ Amino cation 1A1C2v
195 PH2 Phosphino radical 2B1C2v
196 PH2- Phosphino anion 1A1C2v
197 PH2+ Phosphino cation 1A1C2v
198 AsH2 Arsenic dihydride 2A1C2v
199 AsH2+ Arsenic dihydride cation 1A1C2v
200 ND3 Ammonia-d3 1A1C3v
201 NH3 Ammonia 1A1C3v
202 NH3- Ammonia anion 2A1C3v
203 NH3+ ammonia cation 2A2"D3h
204 PH3 Phosphine 1A1C3v
205 PH3+ Phosphine cation 2A1C3v
206 AsH3 Arsine 1A1C3v
207 AsH3+ Arsine cation 2A1C3v
208 SbH3 Stibine   
209 AsH4+ Arsonium   
210 NH4 Ammonium radical   
211 NH4+ ammonium cation 1A1Td
212 PH4 Phosphoranyl radical   
213 PH4+ phosphonium cation   
214 O Oxygen atom 3SKh
215 O- Oxygen atom anion 2PKh
216 O+ Oxygen atom cation 4SKh
217 S Sulfur atom 3PKh
218 S Sulfur atom   
219 S- Sulfur atom anion 2PKh
220 S+ Sulfur atom cation 4SKh
221 Se Selenium atom 3PKh
222 Se- Selenium atom anion 2PKh
223 Se+ Selenium atom cation 4SKh
224 Te Tellurium atom   
225 Te+ Tellurium atom cation   
226 DO Hydroxyl-d 2ΠC∞v
227 OH Hydroxyl radical 2ΠC∞v
228 OH- hydroxide anion 1ΣC∞v
229 OH+ hydoxyl cation 3ΣC∞v
230 OH+ hydoxyl cation 1ΣC∞v
231 DS Mercapto-d 2ΠC∞v
232 HS Mercapto radical 2ΠC∞v
233 HS- mercapto anion 1ΣC∞v
234 HS+ sulfur monohydride cation 3ΣC∞v
235 CrH Chromium hydride 6ΣC∞v
236 CrH+ Chromium hydride cation 5ΣC∞v
237 HSe Selenium monohydride 2ΠC∞v
238 HSe- selenium monohydride anion 1ΣC∞v
239 HSe+ selenium monohydride cation 3ΣC∞v
240 HSe+ selenium monohydride cation 1ΣC∞v
241 TeH Telluryl radical   
242 D2O Deuterium oxide 1A1C2v
243 H2O Water 1A1C2v
244 H2O- water anion 2A1C2v
245 H2O- water anion 2A'Cs
246 H2O+ water cation 2B1C2v
247 HDO Water-d1 1A1C2v
248 D2S Hydrogen sulfide-d2 1A1C2v
249 H2S Hydrogen sulfide 1A1C2v
250 H2S- Hydrogen sulfide anion 2A'Cs
251 H2S+ Hydrogen sulfide cation 2B1C2v
252 H2Se Hydrogen selenide 1A1C2v
253 H2Se+ Hydrogen selenide cation 2B1C2v
254 H2Te Hydrogen Telluride   
255 H3O+ hydronium cation 1A1C3v
256 H3S+ Sulfonium cation 1A1C3v
257 H3Se+ Hydrogen Selenide, protonated 1A1C3v
258 F Fluorine atom 2PKh
259 F- Fluorine atom anion 1SKh
260 F+ Fluorine atom cation 3SKh
261 F+ Fluorine atom cation 1DKh
262 Cl Chlorine atom 2PKh
263 Cl- Chlorine atom anion 1SKh
264 Cl+ Chlorine atom cation 3PKh
265 Cl+ Chlorine atom cation 1DKh
266 Br Bromine atom 2PKh
267 Br- Bromine atom anion 1SKh
268 Br+ Bromine atom cation 3PKh
269 I Iodine atom 2PKh
270 I- Iodine atom anion 1SKh
271 I+ Iodine atom cation 3PKh
272 DF Hydrofluoric acid-d 1ΣC∞v
273 HF Hydrogen fluoride 1ΣC∞v
274 HF- hydrogen fluoride anion 2ΣC∞v
275 HF+ hydrogen fluoride cation 2ΠC∞v
276 DCl Hydrochloric acid-d 1ΣC∞v
277 HCl Hydrogen chloride 1ΣC∞v
278 HCl- hydrogen chloride anion 2ΣC∞v
279 HCl+ hydrogen chloride cation 2ΠC∞v
280 HBr hydrogen bromide 1ΣC∞v
281 HBr- hydrogen bromide anion 2ΣC∞v
282 HBr+ hydrogen bromide cation 2ΠC∞v
283 HI Hydrogen iodide 1ΣC∞v
284 H2F+ dihydrogen fluoride cation 1A1C2v
285 H2Cl+ dihydrogen monochloride cation 1A1C2v
286 H2Br+ protonated hydrogen bromide 2A1C2v
287 H2I+ Iodonium   
288 Ne Neon atom 1SKh
289 Ne Neon atom   
290 Ne- Neon atom anion 2SKh
291 Ne+ Neon atom cation 2PKh
292 Ar Argon atom 1SKh
293 Ar- Argon atom anion 2SKh
294 Ar+ Argon atom cation 2PKh
295 Kr Krypton atom 1SKh
296 Kr+ Krypton cation 2PKh
297 Xe Xenon atom 1SKh
298 HeLi+ Helium Lithium cation   
299 NeH neon hydrogen 2ΣC∞v
300 NeH+ neon hydrogen cation 1ΣC∞v
301 ArH+ Argon hydride cation 1ΣC∞v
302 KrH+ Protonated Krypton 1ΣC∞v
303 XeH+ Xenon, protonated 1ΣC∞v
304 H2Ar H2 Ar dimer 1ΣC∞v
305 Li2 Lithium diatomic 1ΣgD∞v
306 Li2- lithium diatomic anion 2ΣuD∞h
307 Li2+ lithium diatomic cation 2ΣgD∞h
308 NaLi lithium sodium 1ΣC∞v
309 NaLi- lithium sodium anion 2ΣC∞v
310 NaLi+ lithium sodium cation 2ΣC∞v
311 LiK Lithium Potassium 1ΣC∞v
312 Na2 Sodium diatomic 1ΣgD∞h
313 Na2- sodium diatomic anion 2ΣuD∞h
314 Na2+ sodium diatomic cation 2ΣgD∞h
315 NaK Sodium Potassium 1ΣC∞v
316 NaK+ Sodium Potassium diatomic cation 1
317 K2 Potassium diatomic 1ΣgD∞h
318 Cu2 Copper diatomic 1ΣgD∞h
319 LiBe Lithium Beryllium 2ΣC∞v
320 LiMg Lithium magnesium 2ΣC∞v
321 NaBe Sodium Beryllium 2ΣC∞v
322 NaMg Sodium Magnesium 2ΣC∞v
323 Be2 Beryllium diatomic 1ΣgD∞h
324 Be2 Beryllium diatomic 3ΠgD∞h
325 Be2- Beryllium diatomic anion 2ΠuD∞h
326 Be2+ Beryllium diatomic cation 2ΣuD∞h
327 BeMg Beryllium Magnesium 1ΣC∞v
328 Mg2 Magnesium diatomic 1ΣgD∞h
329 Mg2- magnesium diatomic anion 2ΠUD∞h
330 Mg2+ magnesium diatomic cation 2ΣuD∞h
331 Ca2 Calcium diatomic 1ΣGD∞h
332 LiB Lithium boride 3ΠC∞v
333 LiAl Lithium Aluminum   
334 NaAl Sodium aluminum 1ΣC∞v
335 BeB Beryllium monoboride 2ΠC∞v
336 B2 Boron diatomic 3ΣgD∞h
337 B2 Boron diatomic 1ΣgD∞h
338 B2 Boron diatomic 5ΣuD∞h
339 B2- Boron diatomic anion 4ΣgD∞h
340 B2+ Boron diatomic cation 2ΠD∞h
341 BAl Boron Aluminum 3ΣC∞v
342 Al2 Aluminum diatomic 3ΣgD∞h
343 Al2 Aluminum diatomic 1ΣgD∞h
344 Al2- aluminum diatomic anion 4ΣgD∞h
345 Al2+ aluminum diatomic cation 2ΣgD∞h
346 BGa Boron Gallium 3ΣC∞v
347 AlGa Aluminum Gallium 3ΣC∞v
348 AlGa Aluminum Gallium 1ΣC∞v
349 Ga2 Gallium diatomic 3Piu 
350 HBBH Diborane(2) 3ΣGD∞h
351 LiBH4 Lithium borohydride 1A1C3v
352 B2H4 Diborane(4) D2d 1A1D2d
353 HBHHBH Diborane(4) C2V 1A1C2v
354 B2H6 Diborane 1AgD2h
355 B2H6+ Diborane cation   
356 Al2H6 dialane 1AGD2h
357 Ga2H6 digallane 1AGD2h
358 LiC Lithium Carbide 4ΣC∞v
359 BeC Beryllium Carbide 3Σ-C∞v
360 BeC Beryllium Carbide   
361 CaC Calcium monocarbide   
362 BC boron monocarbide 4Σ-C∞v
363 BC boron monocarbide 2ΠC∞v
364 BC- boron monocarbide anion 3ΠuC∞v
365 BC- boron monocarbide anion 1Σg+C∞v
366 BC+ boron monocarbide cation 3ΣC∞v
367 BC+ boron monocarbide cation 1ΣC∞v
368 AlC Aluminum carbide 4ΣC∞v
369 BSi Boron silicide 4ΣC∞v
370 BSi Boron silicide 2ΣC∞v
371 C2 Carbon diatomic 1Σg+D∞h
372 C2 Carbon diatomic 3ΠuD∞h
373 C2- carbon diatomic anion 2ΣgD∞h
374 C2+ carbon diatomic cation 4ΣgD∞h
375 C2+ carbon diatomic cation 2ΠD∞h
376 SiC silicon monocarbide 3ΣC∞v
377 SiC silicon monocarbide 1ΣC∞v
378 SiC- silicon monocarbide anion 2ΣgC∞v
379 SiC+ silicon monocarbide cation 2ΠC∞v
380 Si2 Silicon diatomic 3ΣgD∞h
381 Si2 Silicon diatomic 1ΣgD∞h
382 Si2- silcon diatomic anion 2ΣgD∞h
383 Si2+ silcon diatomic cation 2ΠD∞h
384 GeC Germanium monocarbide 1ΣC∞v
385 GeC Germanium monocarbide   
386 SiGe Silicon Germanium   
387 Ge2 Germanium diatomic 3ΣgD∞h
388 C2H Ethynyl radical 2ΣC∞v
389 C2H- Ethynyl anion 1ΣC∞v
390 C2H+ Ethynyl cation 3ΠC∞v
391 C2H+ Ethynyl cation 1ΣC∞v
392 ZnCH2 Zinc methylene 3B1C2v
393 ZnCH2 Zinc methylene 1A1C2v
394 ZnCH2 Zinc methylene 1A'Cs
395 C2H2 Acetylene 1ΣgD∞h
396 C2H2+ acetylene cation 2ΠuD∞h
397 C2H2+ acetylene cation   
398 CCH2 vinylidene 1A1C2v
399 CCH2 vinylidene 3B2C2v
400 H2CC- vinylidene anion   
401 HCCH- acetylene anion   
402 HCCH- acetylene anion   
403 Si2H2 disilyne   
404 Si2H2 disilyne   
405 Si2H2 disilyne   
406 Si2H2 disilyne   
407 CH3Li methyl lithium 1A1C3v
408 CuCH3 monomethyl copper 1A1C3v
409 ZnCH3 Zinc monomethyl 2A1C3v
410 CH2BH methyleneborane 1A1C2v
411 C2H3 vinyl 2A'Cs
412 C2H3- vinyl anion 1A'Cs
413 C2H3+ vinyl cation 1A1C2V bridging H
414 C2H3+ vinyl cation 1A1C2V HCCH2
415 C2H4 Ethylene 1AgD2h
416 C2H4- Ethylene anion 2B2gD2h
417 C2H4- Ethylene anion 2AgC2h
418 C2H4+ Ethylene cation 2B3uD2h
419 C2H4+ Ethylene cation 2B3D2
420 CH3CH methylmethylene 3A"Cs
421 CH2SiH2 silaethylene 1A1C2v
422 Si2H4 Disilene   
423 Si2H4 Disilene   
424 Si2H4 Disilene   
425 CH3BH2 methylborane 1A'Cs
426 C2H5 Ethyl radical 2A'Cs
427 C2H5- Ethyl anion 1A'Cs
428 C2H5+ Ethyl cation 1A1C2v
429 C2H6 Ethane 1A1gD3d
430 C2H6 Ethane 1A1'D3h
431 C2H6+ ethane cation 2BgC2h
432 C2H6+ ethane cation 2AgCi
433 CH3SiH3 methyl silane 1A1C3
434 Si2H6 disilane 1EuD3d
435 GeH3CH3 methyl germane 1A1C3v
436 C2H7+ Ethane, protonated 1AC2
437 LiN Lithium Nitride 3ΣC∞v
438 LiN Lithium Nitride 1ΣC∞v
439 LiN+ Lithium Nitride cation 4ΣC∞v
440 LiP Lithium monophosphide   
441 LiP Lithium monophosphide   
442 BeN Beryllium mononitride 4ΣC∞v
443 BeN Beryllium mononitride 2ΠC∞v
444 BeN- Beryllium mononitride anion 1ΣC∞v
445 BeN+ Beryllium mononitride cation 3ΣC∞v
446 BeN+ Beryllium mononitride cation 1ΣC∞v
447 MgN Magnesium Nitride   
448 MgN Magnesium Nitride   
449 BN- boron nitride anion 2ΣC∞v
450 AlN- aluminum mononitride anion 2ΣC∞v
451 AlN+ aluminum mononitride cation 2ΠC∞v
452 BP Boron monophosphide 3ΠC∞v
453 BP Boron monophosphide 1ΣC∞v
454 AlP Aluminum monophosphide 3ΣC∞v
455 AlP Aluminum monophosphide 3ΠC∞v
456 AlP Aluminum monophosphide 1ΣC∞v
457 GaN Gallium mononitride 3ΠC∞v
458 GaN Gallium mononitride 1ΣC∞v
459 GaP Gallium monophosphide 3ΣC∞v
460 GaP Gallium monophosphide 1ΣC∞v
461 GaAs Gallium arsenide 3Π 
462 GaAs Gallium arsenide 1Σ 
463 BN boron nitride 3ΠC∞v
464 BN boron nitride 1ΣC∞v
465 BN+ boron nitride cation 2ΠC∞v
466 AlN Aluminum nitride 3ΠiC∞v
467 AlN Aluminum nitride 1ΣC∞v
468 CN Cyano radical 2ΣC∞v
469 CN- cyanide anion 1ΣC∞v
470 CN+ Cyano cation 1ΣC∞v
471 CP Carbon monophosphide 2ΣC∞v
472 CP- carbon monophosphide anion 1ΣC∞v
473 CP+ carbon monophosphide cation 3ΣC∞v
474 CP+ carbon monophosphide cation 1ΣC∞v
475 SiN Silicon nitride 2ΣC∞v
476 SiN- silicon mononitride anion 1ΣC∞v
477 SiN+ silicon mononitride cation 3ΠC∞v
478 SiP Silicon monophosphide 2ΠC∞v
479 SiP- Silicon monophosphide anion 1ΣC∞v
480 SiP+ Silicon monophosphide cation 3ΣC∞v
481 SiP+ Silicon monophosphide cation 1ΣC∞v
482 N2 Nitrogen diatomic 1ΣgD∞h
483 N2 Nitrogen diatomic   
484 N2- nitrogen diatomic anion 2ΠgD∞h
485 N2+ diatomic nitrogen cation 2ΣgD∞h
486 PN Phosphorus mononitride 1ΣC∞v
487 PN- phosphorus nitride anion 2ΠC∞v
488 PN+ phosphorus nitride cation 2ΠC∞v
489 P2 Phosphorus diatomic 1ΣgD∞h
490 P2- phosphorus diatomic anion 2ΠgD∞h
491 P2+ phosphorus diatomic cation 2ΠUD∞h
492 AsN Arsenic mononitride 1ΣC∞v
493 AsP Arsenic monophosphide 1ΣC∞v
494 As2 Arsenic diatomic 1ΣgD∞h
495 HNB hydrogen nitrogen boron 2ΣC∞v
496 HNC hydrogen isocyanide 1ΣC∞v
497 HCN Hydrogen cyanide 1ΣC∞v
498 HCN- Hydrogen cyanide anion 2A'Cs
499 HCN+ hydrogen cyanide cation 2ΠC∞v
500 HNC+ hydrogen isocyanide cation   
501 HCP Phosphaethyne 1ΣC∞v
502 HCP+ Phosphaethyne cation   
503 NNH Dinitrogen monohydride 2A'Cs
504 NNH+ Dinitrogen monohydride cation 1ΣC∞v
505 HPO Hydrogen phosphorus oxide 1A'Cs
506 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
507 LiNH2 lithium amide   
508 HBNH Boranimine 1ΣC∞v
509 CNH2 Aminomethylidyne radical 2B2C2v
510 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
511 H2CN Dihydrogen cyanide radical 2B2C2v
512 H2CN+ hydrocyanonium cation 1A1C2v
513 HCNH methyleneazane 2A'CS cis
514 HCNH methyleneazane 2A'CS trans
515 HCNH+ N-protonated HCN 1ΣC∞v
516 H2NN Isodiazene   
517 N2H2 (E)-diazene 1AgC2h
518 N2H2 (Z)-Diazene 1A1C2v
519 N2H2+ trans-diazene cation 2AGC2h
520 CH2NH Methanimine 1A'Cs
521 CH2NH+ Methanimine cation   
522 CHNH2 aminomethylene   
523 CHNH2+ Aminocarbene cation   
524 CH2PH Phosphaethene 1A'Cs
525 BH2NH2 Boranamine   
526 CH2NH2+ methyleneamine cation 1A1C2v
527 N2H4 Hydrazine 1AC2
528 N2H4+ hydrazine cation 2AGC2h
529 P2H4 Diphosphine 1AC2
530 CH3NH2 methyl amine 1A'Cs
531 CH3NH2+ methyl amine cation 2A'Cs
532 CH3PH2 Methyl phosphine 1A'Cs
533 SiH3NH2 Silane, amino   
534 N2H5+ protonated hydrazine 1A'Cs
535 BH3PH3 borane phosphine   
536 BH3NH3 borane ammonia 1A1C3v
537 CH3NH3 methyl ammonium radical 2A1C3v
538 CH3NH3+ protonated methylamine 1A1C3v
539 CH3PH3+ methyl phosphine, protonated 1A1C3v
540 NH3NH3 Ammonia Dimer 1AgC2h
541 NH3NH3 Ammonia Dimer 1A'Cs
542 N2H7+ ammonia ammonium dimer   
543 LiO lithium oxide 2ΣC∞v
544 LiO- lithium oxide anion 1ΣC∞v
545 LiO- lithium oxide anion 3ΣC∞v
546 LiO+ lithium oxide cation 3ΣC∞v
547 LiO+ lithium oxide cation 1ΣC∞v
548 LiS Lithium monosulfide 2ΠC∞v
549 LiS+ Lithium sulfide cation 3ΣC∞v
550 NaO sodium monoxide 2ΣC∞v
551 NaO- sodium oxide anion 1ΣC∞v
552 NaO+ sodium oxide cation 3ΣC∞v
553 KO Potassium monoxide 2ΣC∞v
554 KO+ Potassium monoxide cation 3ΣC∞v
555 NaS Sodium sulfide 2ΠC∞v
556 CuO Copper Monoxide 2ΠC∞v
557 LiSe Lithium monoselenide   
558 BeO beryllium oxide 1ΣC∞v
559 BeO- Beryllium monoxide anion 2ΣC∞v
560 BeO+ Beryllium monoxide cation 2ΠC∞v
561 BeS beryllium sulfide 1ΣC∞v
562 MgO magnesium oxide 1Σ+C∞v
563 MgO- magnesium oxide anion 2ΣC∞v
564 MgO+ magnesium oxide cation 2ΠC∞v
565 CaO Calcium monoxide 1ΣC∞v
566 MgS magnesium sulfide 1ΣC∞v
567 MgS- magnesium sulfide anion 2ΣC∞v
568 MgS+ magnesium sulfide cation 2ΠC∞v
569 CaS Calcium sulfide 1ΣC∞v
570 ZnO zinc monoxide 1ΣC∞v
571 ZnS Zinc sulfide 1Σ+C∞v
572 BeS- Beryllium monosulfide anion 2ΣC∞v
573 BeS+ Beryllium monosulfide cation 2ΠC∞v
574 BO boron monoxide 2ΣC∞v
575 BO- boron monoxide anion 1ΣC∞v
576 AlO Aluminum monoxide 2ΣC∞v
577 AlO- Aluminum monoxide anion 1ΣC∞v
578 AlO+ aluminum monoxide cation 1ΣC∞v
579 BS boron sulfide 2ΣC∞v
580 BS- boron monosulfide anion 1ΣC∞v
581 BS+ boron monosulfide cation 1ΣC∞v
582 AlS Aluminum sulfide 2ΣC∞v
583 AlS- aluminum monosulfide anion 1ΣC∞v
584 AlS+ aluminum monosulfide cation 1ΣC∞v
585 ScO Scandium monoxide 2ΣC∞v
586 GaO Gallium monoxide 2ΣC∞v
587 GaS Gallium monosulfide   
588 BO+ boron monoxide cation 1ΣC∞v
589 CO Carbon monoxide 1ΣC∞v
590 CO Carbon monoxide 3ΠC∞v
591 CO- carbon monoxide anion 2ΠC∞v
592 CO+ carbon monoxide cation 2ΣC∞v
593 CS carbon monosulfide 1ΣC∞v
594 CS- carbon monosulfide anion 2ΠC∞v
595 CS+ carbon monosulfide cation 2ΣC∞v
596 SiO Silicon monoxide 1ΣC∞v
597 SiO- silicon monoxide anion 2ΠC∞v
598 SiO+ silicon monoxide cation 2ΣC∞v
599 SiS silicon monosulfide 1ΣC∞v
600 SiS- silicon monosulfide anion 2ΠC∞v
601 SiS+ silicon monosulfide cation 2ΣC∞v
602 TiO Titanium monoxide 3ΔC∞v
603 CSe Carbon monoselenide 1ΣC∞v
604 CSe- Carbon monoselenide anion 2ΠC∞v
605 CSe+ Carbon monoselenide cation 2ΣC∞v
606 GeO Germanium monoxide 1ΣC∞v
607 GeO+ Germanium monoxide cation 2ΣC∞v
608 GeS Germanium monosulfide 1ΣC∞v
609 SiSe Silicon Monoselenide   
610 SiSe+ Silicon Monoselenide cation   
611 GeSe Germanium monoselenide   
612 NO Nitric oxide 2ΠC∞v
613 NO- nitric oxide anion 3ΣC∞v
614 NO- nitric oxide anion 1ΔC∞v
615 NO+ nitric oxide cation 1ΣC∞v
616 NS Mononitrogen monosulfide 2ΠC∞v
617 NS- nitrogen sulfide anion 3ΣC∞v
618 NS- nitrogen sulfide anion 1ΣC∞v
619 NS+ nitrogen sulfide cation 1ΣC∞v
620 PO Phosphorus monoxide 2ΠC∞v
621 PO- phosphorus monoxide anion 3ΣC∞v
622 PO+ phosphorus monoxide cation 1ΣC∞v
623 PS phosphorus sulfide 2ΣC∞v
624 PS- phosphorus monosulfide anion 3ΣC∞v
625 PS- phosphorus monosulfide anion 1ΣC∞v
626 PS+ phosphorus monosulfide cation 1ΣC∞v
627 VO Vanadium monoxide 4Σ- 
628 AsO Arsenic monoxide 2ΠC∞v
629 NSe Nitrogen monoselenide 2ΠC∞v
630 AsS Arsenic monosulfide 2ΠC∞v
631 PSe Phosphorus monoselenide 2ΠC∞v
632 AsSe Arsenic monoselenide 2ΠC∞v
633 O2 Oxygen diatomic 3ΣgD∞h
634 O2 Oxygen diatomic 1ΔgD∞h
635 O2- oxygen diatomic anion 2ΠD∞h
636 O2-- dioxygen dianion   
637 O2+ diatomic oxygen cation 2ΠgD∞h
638 SO Sulfur monoxide 3ΣC∞v
639 SO Sulfur monoxide 1ΣC∞v
640 SO- sulfur monoxide anion 2ΠC∞v
641 SO+ sulfur monoxide cation 2ΠC∞v
642 S2 Sulfur diatomic 3ΣgD∞h
643 S2 Sulfur diatomic 1ΣD∞h
644 S2- sulfur diatomic anion 2ΠD∞h
645 SeO Selenium monoxide 3ΣC∞v
646 SeO Selenium monoxide 1?C∞v
647 SeO- selenium monoxide anion 2ΠC∞v
648 SeO+ selenium monoxide cation 2ΠC∞v
649 SeS Selenium monosulfide 3ΣC∞v
650 SeS- selenium monosulfide anion 2ΠC∞v
651 SeS+ selenium monosulfide cation 2ΠC∞v
652 TeO Tellurium monoxide   
653 Se2 Selenium diatomic 3ΣgD∞h
654 Se2 Selenium diatomic 1Σg+D∞h
655 Se2- selenium diatomic anion 2ΠD∞h
656 Se2+ selenium diatomic cation 2ΠgD∞h
657 Te2 Tellurium diatomic   
658 LiOH lithium hydroxide 1ΣC∞v
659 NaOH sodium hydroxide 1ΣC∞v
660 KOH Potassium hydroxide 1ΣC∞v
661 BeOH beryllium monohydroxide 2A'Cs
662 BeOH beryllium monohydroxide 2ΣC∞v
663 MgOH magnesium hydroxide 2A'Cs
664 CaOH Calcium monohydroxide 2Σ+C∞v
665 HBO Boron hydride oxide 1ΣC∞v
666 HBS hydrogen boron sulfide 1ΣC∞v
667 COH Hydroxymethylidyne   
668 COH+ Carbon Monoxide, protonated 1ΣC∞v
669 HCO Formyl radical 2A'Cs
670 HCO- formyl anion 1A'Cs
671 HCO+ Formyl cation 1ΣC∞v
672 HCS Thioformyl radical 2A'Cs
673 HCS- Thioformyl anion 1A'Cs
674 HCS+ Thioformyl cation 1ΣC∞v
675 HNO Nitrosyl hydride 1A'Cs
676 HNO- Nitrosyl hydride anion 2A"Cs
677 HNO+ Nitrosyl hydride cation 2A'Cs
678 NOH Hydroxyimidogen 3A"Cs
679 NOH+ O-protonated nitric oxide 2A'Cs
680 HNS Sulfur imide 1A'Cs
681 HNS- Sulfur imide anion 2ACs
682 HO2 Hydroperoxy radical 2A"Cs
683 HO2- Hydroperoxy anion 1A'Cs
684 HO2+ Hydroperoxy cation 3A"Cs
685 HO2+ Hydroperoxy cation 1A'Cs
686 HSO+ Sulfur Monoxide, S-protonated   
687 SOH Sulfur Hydroxide   
688 SOH+ Sulfur Monoxide, protonated   
689 HS2 Thiosulfeno radical 2A"Cs
690 H2CO Formaldehyde 1A1C2v
691 H2CO- formaldehyde anion 2A'Cs
692 H2CO- formaldehyde anion   
693 H2CO+ formaldehyde cation 2B2C2v
694 HOCH hydroxycarbene 1A'CS trans
695 HOCH hydroxycarbene 1A'CS cis
696 H2CS Thioformaldehyde 1A1C2v
697 H2CS- thioformaldehyde anion   
698 H2CS- thioformaldehyde anion   
699 H2CS+ thioformaldehyde cation 2B2C2v
700 H2CSe Selenoformaldehyde   
701 H2NO nitroxide 2B1C2v
702 H2NO nitroxide 2A'Cs
703 H2O2 Hydrogen peroxide 1AC2
704 H2O2 Hydrogen peroxide 1AgC2h
705 H2O2+ Hydrogen peroxide cation 2BgC2h
706 H2O2+ Hydrogen peroxide cation 2A1C2v
707 H2OO water oxide   
708 HOSH hydrogen thioperoxide   
709 H2S2 Disulfane 1AC2
710 H2S2+ hydrogen disulfide cation 2BgC2h
711 H2Se2 hydrogen diselenide   
712 CH2OH Hydroxymethyl radical 2AC1
713 CH2OH+ hydroxymethyl cation 1A'Cs
714 CH3O Methoxy radical 2A'C1
715 CH3O- methoxy anion 1A1C3v
716 CH3O+ Methoxy cation 3A1C3v
717 CH3S thiomethoxy 2A'C3v
718 H2CSH+ Thioformaldehyde, protonated 1A'Cs
719 NH2OH hydroxylamine 1A'Cs
720 NH2OH+ Hydroxylamine cation   
721 NH3O Ammonia Oxide 1A1C3v
722 H2POH Phosphinous acid 1A1'CS trans
723 H2POH Phosphinous acid 1A1'CS cis
724 H3PO Phosphine oxide 1A1C3v
725 NH2SH Thiohydroxylamine   
726 NH2SH Thiohydroxylamine   
727 NH3S sulfidoazane   
728 H3O2+ hydrogen peroxide, protonated 1A'Cs
729 CH3OH Methyl alcohol 1A'Cs
730 CH3OH- Methyl alcohol anion 2A'Cs
731 CH3OH- Methyl alcohol anion 2A'CS eclipsed
732 CH3OH+ Methyl alcohol cation 2A"Cs
733 CH3OH+ Methyl alcohol cation 2AC1
734 CH3SH Methanethiol 1A'Cs
735 CH3SH+ Methanethiol cation 2A"Cs
736 SiH3OH silanol   
737 CH3SeH Methane selenol 1A'Cs
738 NH2OH2+ protonated hydroxylamine   
739 NH3OH+ N-protonated hydroxylamine   
740 H2OH2O water dimer 1A'Cs
741 CH3OH2+ Methanol, protonated 1A'Cs
742 CH3SH2+ protonated methylsulfide 1A'Cs
743 H2ONH3 Water Ammonia Dimer 1A'C1
744 H5O2+ Dihydroxonium ion 1AC2
745 LiF lithium fluoride 1ΣC∞v
746 LiCl lithium chloride 1ΣC∞v
747 LiCl- lithium chloride anion 2ΣC∞v
748 LiCl+ lithium chloride cation 2ΠC∞v
749 NaF sodium fluoride 1ΣC∞v
750 NaF- sodium fluoride anion 2ΣC∞v
751 NaF+ sodium fluoride cation 2ΣC∞v
752 KF Potassium Fluoride 1ΣC∞v
753 NaCl Sodium Chloride 1ΣC∞v
754 NaCl- sodium chloride anion 2ΣC∞v
755 NaCl+ sodium chloride cation 2ΠC∞v
756 KCl Potassium Chloride 1ΣC∞v
757 CuF Copper monofluoride 1ΣC∞v
758 LiBr Lithium Bromide 1ΣC∞v
759 LiBr- lithium bromide anion 2ΣC∞v
760 LiBr+ lithium bromide cation 2ΠC∞v
761 CuCl Copper monochloride 1ΣC∞v
762 NaBr Sodium Bromide 1ΣC∞v
763 NaBr- sodium bromide anion 2ΣC∞v
764 NaBr+ sodium bromide cation 2ΠC∞v
765 KBr Potassium Bromide 1ΣC∞v
766 LiI Lithium Iodide   
767 NaI Sodium Iodide   
768 LiF- lithium fluoride anion 2ΣC∞v
769 LiF+ lithium fluoride cation 2ΠC∞v
770 BeF Beryllium monofluoride 2ΣC∞v
771 BeF- Beryllium monofluoride anion 1ΣC∞v
772 BeF+ Beryllium monofluoride cation 1ΣC∞v
773 BeCl beryllium monochloride 2ΣC∞v
774 MgF Magnesium monofluoride 2ΣC∞v
775 MgF- magnesium fluoride anion 1ΣC∞v
776 MgF+ magnesium fluoride cation 1ΣC∞v
777 CaF Calcium monofluoride 2ΣC∞v
778 MgCl magnesium monochloride 2ΣC∞v
779 MgCl- magnesium monochloride anion 1ΣC∞v
780 MgCl+ magnesium monochloride cation 1ΣC∞v
781 CaCl calcium monochloride 2ΣC∞v
782 TiCl Titanium Monochloride 4ΣC∞v
783 ZnF Zinc monofluoride 2ΣC∞v
784 ZnCl Zinc monochloride 2ΣC∞v
785 CaBr Calcium monobromide   
786 BeCl- beryllium monochloride anion 1ΣC∞v
787 BeCl+ beryllium monochloride cation 1ΣC∞v
788 BF Boron monofluoride 1ΣC∞v
789 BF- Boron monofluoride anion 2ΠC∞v
790 BF+ Boron monofluoride cation 2ΣC∞v
791 AlF Aluminum monofluoride 1Σ+C∞v
792 AlF- Aluminum monofluoride anion 2ΠC∞v
793 AlF+ Aluminum monofluoride cation 2ΣC∞v
794 BCl boron monochloride 1ΣC∞v
795 BCl- boron monochloride anion 2ΠC∞v
796 BCl+ boron monochloride cation 2ΣC∞v
797 AlCl Aluminum monochloride 1ΣC∞v
798 AlCl- aluminum monochloride anion 2ΠC∞v
799 AlCl+ aluminum monochloride cation 2ΣC∞v
800 ScF Scandium monofluoride 1ΣC∞v
801 BBr Boron monobromide 1ΣC∞v
802 GaF Gallium monofluoride 1ΣC∞v
803 GaF+ Gallium monofluoride cation 2ΣC∞v
804 AlBr Aluminum monobromide   
805 GaCl Gallium monochloride 1ΣGC∞v
806 GaCl+ Gallium monochloride cation 2ΣC∞v
807 AlI Aluminum monoiodide   
808 GaBr Gallium monobromide   
809 CF Fluoromethylidyne 2ΠC∞v
810 CF- carbon monofluoride anion 3ΣC∞v
811 CF- carbon monofluoride anion 1ΣC∞v
812 CF+ carbon monofluoride cation 1ΣC∞v
813 CCl carbon monochloride 2ΠC∞v
814 CCl- carbon monochloride anion 3ΣC∞v
815 CCl+ carbon monochloride cation 1ΣC∞v
816 SiF silicon monofluoride 2ΠC∞v
817 SiF- silicon monofluoride anion 3ΣC∞v
818 SiF+ silicon monofluoride cation 1ΣC∞v
819 SiCl Clorosilylidyne 2ΠC∞v
820 SiCl- silicon monochloride anion 3ΣC∞v
821 SiCl+ silicon monochloride cation 1ΣC∞v
822 CBr Carbon monobromide 2ΠC∞v
823 GeF Germanium monofluoride 2ΠC∞v
824 GeF+ Germanium monofluoride cation 1ΣC∞v
825 GeCl Germanium monochloride 2ΠC∞v
826 GeCl+ Germanium monochloride cation   
827 SiBr Silicon monobromide 2ΠC∞v
828 SiBr+ Silicon monobromide cation   
829 NF nitrogen fluoride 3ΣC∞v
830 NF nitrogen fluoride 1ΣC∞v
831 NF- nitrogen monofluorine anion 2ΠC∞v
832 NF+ nitrogen monofluoirde cation 2ΠC∞v
833 NCl nitrogen monochloride 3ΣC∞v
834 NCl nitrogen monochloride 1ΣC∞v
835 NCl- nitrogen monochloride anion 2ΠC∞v
836 NCl+ nitrogen monochloride cation 2ΠC∞v
837 PF phosphorus monofluoride 3ΣC∞v
838 PF phosphorus monofluoride 1ΔC∞v
839 PF- phosphorus monofluoride anion 2ΠC∞v
840 PF+ phosphorus monofluoride cation 2ΠC∞v
841 PCl phosphorus chloride 3ΣC∞v
842 PCl phosphorus chloride 1ΣC∞v
843 PCl- phosphorus monochloride anion 2ΠC∞v
844 PCl+ phosphorus monochloride cation 2ΠC∞v
845 AsF Arsenic monofluoride 3ΣC∞v
846 AsF Arsenic monofluoride 1ΔC∞v
847 NBr nitrogen monobromide 3Σ-C∞v
848 AsCl Arsenic monochloride 3ΣC∞v
849 PBr Phosphorus monobromide   
850 FO Oxygen monofluoride 2ΠC∞v
851 FO- flourine oxide anion 1ΣC∞v
852 FO+ fluorine monoxide cation 3ΣC∞v
853 ClO Monochlorine monoxide 2ΠC∞v
854 ClO- chlorine monoxide anion 1ΣC∞v
855 ClO+ chlorine monoxide cation 3ΣC∞v
856 ClO+ chlorine monoxide cation 1ΣC∞v
857 SF Monosulfur monofluoride 2ΠC∞v
858 SF- sulfur monofluoride anion 1ΣC∞v
859 SF+ sulfur monofluoride cation 3ΣC∞v
860 SF+ sulfur monofluoride cation 1ΣC∞v
861 SCl sulfur monochloride 2ΠC∞v
862 SCl- sulfur monochloride anion 1ΣC∞v
863 SCl+ sulfur monochloride cation 3ΣgC∞v
864 SCl+ sulfur monochloride cation 1ΣC∞v
865 BrO Bromine monoxide 2ΠC∞v
866 BrO- Bromine monoxide anion 1ΣC∞v
867 BrO+ Bromine monoxide cation   
868 SeF Selenium monofluoride 2ΠC∞v
869 SBr Sulfur monobromide radical   
870 SBr+ Sulfur monobromide cation   
871 SeCl Selenium monochloride 2ΠC∞v
872 IO Iodine monoxide   
873 SeBr Selenium monobromide   
874 BrCl Bromine monochloride 1ΣC∞v
875 F2 Fluorine diatomic 1ΣgD∞h
876 F2- flourine diatomic anion 2ΣuD∞h
877 F2+ flourine diatomic cation 2ΠgD∞h
878 ClF Chlorine monofluoride 1Σ+C∞v
879 ClF+ clorine monofluoride cation 2ΠC∞v
880 Cl2 Chlorine diatomic 1ΣgD∞h
881 Cl2- chlorine diatomic anion 2ΣuD∞h
882 Cl2+ chlorine diatomic cation 2ΠgD∞h
883 BrF Bromine monofluoride 1ΣC∞v
884 BrF- bromine fluoride anion 2ΣC∞v
885 BrF+ bromine fluoride cation 2ΠC∞v
886 BrCl- bromine chloride anion 2ΣC∞v
887 BrCl+ bromine chloride cation 2ΠC∞v
888 IF Iodine monofluoride 1ΣC∞v
889 Br2 Bromine diatomic 1ΣgD∞h
890 Br2- bromine diatomic anion 2ΣuD∞h
891 Br2+ bromine diatomic cation 2ΠgD∞h
892 ICl Iodine monochloride 1ΣC∞v
893 IBr Iodine monobromide 1ΣC∞v
894 I2 Iodine diatomic 1ΣgD∞h
895 I2+ Iodine diatomic cation 2ΠgD∞v
896 HCF Fluoromethylene 1A'Cs
897 HCF Fluoromethylene 3A"Cs
898 HCCl Chloromethylene 1A'Cs
899 HCCl Chloromethylene 3A"Cs
900 HSiF fluorosilylene   
901 HSiCl Chlorosilylene   
902 HSiBr monobromosilylene   
903 CHBr bromomethylene 1A'Cs
904 CHBr bromomethylene 3A"Cs
905 HOF Hypofluorous acid 1A'Cs
906 DOCl Hypochlorous acid-d 1A'Cs
907 HOCl hypochlorous acid 1A'Cs
908 HOCl+ hypochlorous acid cation   
909 HOBr Hypobromous acid 1A'Cs
910 HOBr+ Hypobromous acid cation 2A"Cs
911 HOI Hypoiodous acid   
912 F2H+ Fluorine, protonated 1A'Cs
913 FHF- Hydrogen difluoride anion 1ΣgD∞h
914 ClFH+ Chlorine fluoride, F-protonated   
915 FClH+ Chlorine fluoride, Cl-protonated   
916 Cl2H+ Chlorine, protonated 1A'Cs
917 CH2Br bromomethyl radical 2A'Cs
918 CH2Br bromomethyl radical   
919 CH2F fluoromethyl radical 2ACs
920 CH2F+ fluoromethyl cation   
921 CH2Cl+ chloromethyl cation   
922 CH2Cl chloromethyl radical 2A'Cs
923 CH2Cl chloromethyl radical 2B1C2v
924 NH2F monofluoroamine 1A'Cs
925 NH2Cl chloramine 1A'Cs
926 CH3F+ methyl fluoride cation   
927 CD3F methylfluoride-d3 1A1C3v
928 CH3F Methyl fluoride 1A1C3v
929 CD3Cl methyl chloride d3 1A1C3v
930 CH3Cl Methyl chloride 1A1C3v
931 CH3Cl+ Methyl chloride cation   
932 SiH3F monofluorosilane 1A1C3v
933 SiH3Cl chlorosilane 1A1C1
934 CH3Br methyl bromide 1A1C3v
935 GeH3F monofluorogermane   
936 GeH3Cl monochlorogermane   
937 SiH3Br bromosilane 1A1C3v
938 CH3I methyl iodide 1A1C3v
939 SiH3I Silyl Iodide   
940 NH3Cl+ protonated monochloroammonia   
941 CH3ClH+ methyl chloride, protonated   
942 NH4Cl Ammonium chloride   
943 LiNe+ Lithium Neon cation   
944 Ne2 Neon diatomic 1ΣgD∞h
945 Ne2+ Neon diatomic cation 2ΣuD∞h
946 Ar2 Argon diatomic 1SgD∞h
947 Ar2+ Argon diatomic cation 2ΣuD∞h
948 Li3 Lithium trimer 2B2C2v
949 Li3+ Lithium trimer cation 1A1'D3h
950 C3 carbon trimer 1ΣgD∞h
951 C3 carbon trimer 1A1C2v
952 C3+ carbon trimer cation 2ΣuD∞h
953 SiC2 Silicon dicarbide   
954 C3H3 cyclopropenyl radical 2A'Cs
955 C3H3 Propargyl radical 2B1Cs
956 C3H3- Propargyl anion 1A'Cs
957 C3H3+ cyclopropenyl cation 1A1D3h
958 C3H3+ Propargyl cation 1A1C2v
959 C3H4 cyclopropene 1A1C2v
960 CH2CCH2 allene 1A1D2d
961 CH3CCH propyne 1A'C3v
962 C3H5 Allyl radical 2A2C2v
963 C3H5+ Allyl cation 1A1C2v
964 CH3CHCH 1-propenyl radical 2A'Cs
965 Zn(CH3)2 dimethyl zinc 1A1'D3h
966 C3H6 Cyclopropane 1A1'D3h
967 CH2CHCH3 Propene 1A'Cs
968 C3H7 n-Propyl radical 2A"C1
969 C3H7+ cyclopropane, protonated   
970 CH3CHCH3 Isopropyl radical 2AC2
971 CH3CHCH3+ Isopropyl cation 1AC2
972 C3H8 Propane 1A1C2v
973 SiH2(CH3)2 dimethylsilane 1A1C2v
974 Si3H8 trisilane   
975 LiCN lithium cyanide 1ΣC*V LiCN
976 LiCN lithium cyanide 1A'Cs
977 LiCN lithium cyanide 1ΣC*V LiNC
978 NaCN Sodium Cyanide 1ΣC∞v
979 NaCN Sodium Cyanide 1ACs
980 NaCN Sodium Cyanide 1ΣC∞v
981 KCN Potassium cyanide 1ΣC∞v
982 KCN Potassium cyanide 1ΣC∞v
983 KCN Potassium cyanide 1A'Cs
984 ZnCN Zinc monocyanide 2ΣC∞v
985 ZnNC Zinc isocyanide 2ΣC∞v
986 AlCN Aluminum monocyanide   
987 AlNC Aluminum isocyanide   
988 CN2 3H-Diazirin-3-ylidene 1A1C2v
989 CNN Diazocarbene   
990 NCN Cyanoimidogen 3ΣgD∞h
991 NCN Cyanoimidogen 1ΣgD∞h
992 N3 azide radical 2ΠgD∞h
993 N3- azide anion 1ΣGD∞h
994 N3+ azide cation 3ΣgD∞h
995 N3+ azide cation 3ΣC∞v
996 HCCN cyanomethylene 3A"Cs
997 HCCN cyanomethylene 3ΣC∞v
998 HCCN cyanomethylene   
999 HN3 hydrogen azide 1A'Cs
1000 HN3+ Hydrazoic acid cation   
1001 HNCNH diiminomethane 1AC2
1002 CH2N2 diazirine 1A1C2v
1003 CH2NN diazomethane 1A1C2v
1004 NH2CN cyanamide 1A1C2v
1005 HNNNH+ 1,2-Triazadienium   
1006 NH2NN+ hydrazoic acid, protonated   
1007 CH3CN Acetonitrile 1A1C3v
1008 CH3CN- acetonitrile anion 2EC3v
1009 CH3CN- acetonitrile anion 2A'Cs
1010 CH3CN+ Acetonitrile cation 2EC3v
1011 CH3CN+ Acetonitrile cation 2A"Cs
1012 CH3NC methyl isocyanide 1A1C3v
1013 CHNCH2 2H-Azirine   
1014 CHNHCH 1H-Azirine   
1015 H2CCNH Ethenimine   
1016 H2CNCH methyleneaminomethylene   
1017 HCCNH2 Ethynamine   
1018 HCNCH2+ 2H-Azirine cation   
1019 HNCNH2+ diiminomethane, protonated 1A'Cs
1020 NCNH3+ Cyanamide, protonated 1A1C3v
1021 NH2CNH+ cyanamide, cn protonated   
1022 NH3CN+ cyanamide, amine protonated   
1023 CH2CHNH vinylazine 2A"CS cis
1024 CH2CHNH vinylazine 2A"CS trans
1025 CH3CHN methylmethaniminyl radical 2A'Cs
1026 NHCHNH2 aminomethanimine 1AC1
1027 C2H5N Aziridine 1A'C1
1028 CH2CHNH2 aminoethene 1AC1
1029 CH2NCH3 N-methylmethanimine 1A'Cs
1030 CH3CHNH ethanimine 1A'CS NH up
1031 CH3CHNH ethanimine 1A'CS NH down
1032 C2H5NH+ Protonated Aziridine 1A1C2v
1033 C2H6N+ aziridine, protonated 1A1C2v
1034 NH2CH2NH2 diaminomethane 1A1C2v
1035 CH3CH2NH2 Ethylamine 1A'Cs
1036 CH3CH2NH2 Ethylamine   
1037 CH3NHCH3 Dimethylamine 1A'Cs
1038 CH3PHCH3 dimethylphosphine 1A'Cs
1039 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1040 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1041 Li2O dilithium oxide 1ΣgD∞h
1042 Li2O+ dilithium oxide cation 2ΠD∞h
1043 Li2S dilithium sulfide 1ΣGD∞h
1044 Li2S dilithium sulfide 1A1C2v
1045 Na2O disodium monoxide 1ΣgLinear
1046 Na2O disodium monoxide 1A1C2v
1047 Na2S Sodium sulfide   
1048 Na2S Sodium sulfide   
1049 LiO2 Lithium dioxide   
1050 NaO2 Sodium superoxide   
1051 CCO Dicarbon monoxide 3ΣC∞v
1052 CCO Dicarbon monoxide 1ΠC∞v
1053 CNO- fulminate 1ΣC∞v
1054 NCO isocyanato radical 2ΠC∞v
1055 NCO- cyanate 1ΣC∞v
1056 SCN thiocyanato radical 2ΠC∞v
1057 SCN- thiocyanide anion 1ΣC∞v
1058 BO2 Boron dioxide 2A'D∞h
1059 BO2- Boron dioxide anion 1ΣgD∞h
1060 BO2+ Boron dioxide cation 3ΣgD∞h
1061 N2O Nitrous oxide 1ΣC∞v
1062 N2O- Nitrous oxide anion 2A'Cs
1063 N2O+ Nitrous oxide cation 2ΠC∞v
1064 NNS Nitrogen sulfide 1ΣC∞v
1065 PPO Phosphorus oxide phosphide 1ΣC∞v
1066 CO2 Carbon dioxide 1ΣgD∞h
1067 CO2- Carbon dioxide anion 2A1C2v
1068 CO2+ Carbon dioxide cation 2ΠgD∞h
1069 CO2+ Carbon dioxide cation 2ΠC∞v
1070 OCS Carbonyl sulfide 1ΣC∞v
1071 OCS+ Carbonyl sulfide cation 2ΠC∞v
1072 SiO2 silicon dioxide 1ΣgD∞h
1073 CS2 Carbon disulfide 1ΣgD∞h
1074 CS2- Carbon disulfide anion 2A1C2v
1075 CS2+ Carbon disulfide cation 2ΠD∞h
1076 TiO2 Titanium dioxide 1A1C2v
1077 SiS2 Silicon disulfide 1ΣGD∞h
1078 GeO2 Germanium dioxide 1ΣgD∞h
1079 OCSe Carbonyl selenide 1ΣC∞v
1080 SCSe Carbon sulfide selenide   
1081 GeS2 Germanium disulfide 1ΣGD∞h
1082 CSe2 Carbon diselenide 1A1D∞h
1083 SCTe Carbon sulfide Telluride   
1084 NO2 Nitrogen dioxide 2A1C2v
1085 NO2- Nitrogen dioxide anion 1A1C2v
1086 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1087 NSO sulfinyl amidogen   
1088 PO2 Phosphorus dioxide 2A1C2v
1089 PO2- Phosphorus dioxide anion 1A1C2v
1090 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1091 SNO Nitrogen oxide sulfide   
1092 AsO2 Aresenic dioxide 2A1C2v
1093 O3 Ozone 1A1Cs
1094 O3- Ozone anion 2B1C2v
1095 O3+ Ozone cation 2A1C2v
1096 SO2 Sulfur dioxide 1A1C2v
1097 SO2- Sulfur dioxide anion 2B1C2v
1098 SO2+ Sulfur dioxide cation 2A1C2v
1099 SSO Disulfur monoxide 1A'Cs
1100 S3 Sulfur trimer 1A1C2v
1101 S3 Sulfur trimer   
1102 S3- Sulfur trimer anion 2B1C2v
1103 S3+ Sulfur trimer cation 2B2C2v
1104 SeO2 Selenium dioxide 1A1C2v
1105 SeO2+ Selenium dioxide cation 2A1C2v
1106 TeO2 Tellurium Dioxide   
1107 HCCO ketenyl radical 2ΠC∞v
1108 HCCO ketenyl radical 2A"Cs
1109 HCNO fulminic acid 1ΣC∞v
1110 HCNO fulminic acid 1A'Cs
1111 HNCO Isocyanic acid 1A'Cs
1112 HOCN cyanic acid 1A'Cs
1113 HNCS Isothiocyanic acid   
1114 HNCS Isothiocyanic acid   
1115 HSCN thiocyanic acid 1A'Cs
1116 HCO2- formate anion 1A1C2v
1117 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1118 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1119 HCOO formate neutral radical 2A'Cs
1120 HOCO Hydrocarboxyl radical 1A'cis
1121 HOCO Hydrocarboxyl radical 1A'trans
1122 HOCO+ Hydrocarboxyl cation 1A'Cs
1123 HNO2 Nitrous acid 1A'Cs
1124 HNO2+ nitrous acid cation 2A'Cs
1125 O3H+ protonated ozone 1A'Cs
1126 O3H+ protonated ozone   
1127 SO2H+ protonated sulfur dioxide 1A'Cs
1128 C2H2O Oxirene 1A1C2v
1129 CH2CO Ketene 1A1C2v
1130 CH2CO+ Ketene cation 2B1C2v
1131 HCCOH ethynol 1A'Cs
1132 CH2CS Thioketene   
1133 Be(OH)2 Beryllium hydroxide   
1134 Be(OH)2 Beryllium hydroxide   
1135 Be(OH)2 Beryllium hydroxide   
1136 Mg(OH)2 Magnesium dihydroxide 1AC2
1137 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1138 NH2NO Nitrosamide 1AC1
1139 CH2O2 Dioxirane 1A1C2v
1140 H2COO Dioxymethyl radical 2A'Cs
1141 H2COO+ dioxymethyl cation 2A'Cs
1142 HCOOH Formic acid 1A'Cs
1143 HCOOH Formic acid   
1144 H2O3 Hydrogen trioxide 1AC2
1145 HSSSH trisulfane 1AC2
1146 HSSSH trisulfane 1A'Cs
1147 NaOCH3 Sodium methoxide 1A1C3v
1148 CH2BOH hydroxy(methylene)borane 1A'Cs
1149 BH3CO Borane carbonyl 1A1C3v
1150 CH3BO Borane, methyloxo- 1A1C3v
1151 CH2CHO Vinyloxy radical 2A"Cs
1152 CH2COH+ ketene, protonated   
1153 CH3CO Acetyl radical 2A'Cs
1154 CH3CO+ acetyl cation 1A1C3v
1155 CH2NOH formaldoxime 1A'Cs
1156 CH3NO nitrosomethane 1A'Cs
1157 CHONH2 formamide 1A'Planar
1158 CHONH2 formamide 1ANon-Planar
1159 CNOH3 1,2-oxaziridine 1AC1
1160 HOCHNH hydroxymethylimine 1A'CS H all up
1161 HOCHNH hydroxymethylimine 1A'CS OH down
1162 HOCHNH hydroxymethylimine 1A'CS CH up
1163 CHSNH2 thioformamide   
1164 NHCHSH Methanimidothioic acid   
1165 CH2OOH CH2OOH radical 2AC1
1166 CH3OO methylperoxy radical 2A"Cs
1167 CH3OO- methylperoxy anion 1A'Cs
1168 CH3OO+ methylperoxy cation 1A'Cs
1169 C2H4O Ethylene oxide 1A1C2v
1170 C2H4O+ ethylene oxide cation   
1171 CH2CHOH ethenol 1A'Cs
1172 CH3CHO Acetaldehyde 1A'Cs
1173 CH3CHO+ acetaldehyde cation   
1174 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1175 C2H4S Thiirane 1A1C2v
1176 CH2CHSH Ethenethiol   
1177 CH3CHS Thioacetaldehyde 1A'C1
1178 H2CONH2+ protonated formamide 1A'Cs
1179 NH2CHOH+ Formamide, O-protonated   
1180 CH2(OH)2 methanediol 1AC2
1181 CH3OOH Methyl peroxide 1AC1
1182 CH3SSH Hydrogen methyl disulfide   
1183 HSCH2SH Methanedithiol   
1184 H2OH2CO water formaldehyde dimer 1AC1
1185 C2H4OH+ ethylene oxide, protonated 1A'Cs
1186 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1187 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1188 CH3CH2O Ethoxy radical 2A'Cs
1189 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1190 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1191 CH3OCH2 methoxymethyl radical 2AC1
1192 NH2CH2OH aminomethanol   
1193 CH3CH2OH Ethanol 1A'Cs
1194 CH3OCH3 Dimethyl ether 1A1C2v
1195 CH3CH2SH ethanethiol 1A'Cs
1196 CH3CH2SH ethanethiol 1AC1
1197 CH3SCH3 Dimethyl sulfide 1A1C2v
1198 CH3SCH3+ dimethyl sulfide cation   
1199 CH3SeCH3 dimethylselenide 1A1C2v
1200 H2OCH3OH water methanol dimer 1AC1
1201 CuF2 Copper difluoride 2ΠgD∞h
1202 ZnF2 Zinc difluoride 1ΣGD∞h
1203 CNF iso cyanogen fluoride 1ΣC∞v
1204 FCN Cyanogen fluoride 1ΣC∞v
1205 ClCN chlorocyanogen 1ΣC∞v
1206 BrCN Cyanogen bromide 1ΣC∞v
1207 ICN Cyanogen iodide 1ΣC∞v
1208 FBO Boron monofluoride monoxide   
1209 BeF2 Beryllium fluoride 1ΣgD∞h
1210 MgF2 Magnesium fluoride 1ΣgD∞h
1211 BeCl2 Beryllium chloride 1ΣgD∞h
1212 MgCl2 Magnesium dichloride 1ΣgC2v
1213 CaCl2 Calcium Chloride 1ΣgD∞h
1214 ZnCl2 Zinc dichloride 1ΣGD∞h
1215 BeBr2 Beryllium bromide   
1216 CaBr2 Calcium dibromide   
1217 CaF2 Calcium difluoride 1ΣgC2v
1218 FCO Carbonyl fluoride 2A'Cs
1219 FCO+ Carbonyl fluoride cation 1ΣC∞v
1220 ClCO carbonyl monochloride 2A'Cs
1221 BF2 Boron difluoride radical 2A1C2v
1222 FNO Nitrosyl fluoride 1A'Cs
1223 ClNO Nitrosyl chloride 1A'Cs
1224 FNS Thionitrosyl fluoride 1A'Cs
1225 FSN Thiazyl fluoride 1A'Cs
1226 OPCl Phosphorus oxychloride   
1227 BrNO Nitrosyl bromide 1A'Cs
1228 INO Nitrosyl iodide 1A'Cs
1229 CF2 Difluoromethylene 1A1D∞h
1230 CF2 Difluoromethylene 3B1C2v
1231 CF2- Difluoromethylene anion 2B1C2v
1232 CF2+ Difluoromethylene cation 2A1C2v
1233 CFCl chlorofluoromethylene 1A'Cs
1234 SiF2 Silicon difluoride 1A1C2v
1235 SiF2 Silicon difluoride 3B1C2v
1236 SiF2+ Silicon difluoride cation 2A1C2v
1237 CCl2 dichloromethylene 1A1C2v
1238 CCl2- dichloromethylene anion 2B1C2v
1239 CCl2+ dichloromethylene cation 2A1C2v
1240 SiCl2 Dichlorosilylene 1A1C2v
1241 GeF2 Germanium difluoride 1A1C2v
1242 GeCl2 Germanium dichloride 1A1C2v
1243 CBr2 dibromomethylene 1A1C2v
1244 CBr2 dibromomethylene 3B1C2v
1245 FOO+ Fluorine dioxide cation   
1246 ClOO chloroperoxy radical 2A"Cs
1247 ClOO+ chloroperoxy cation 1A'Cs
1248 OClO Chlorine dioxide 2B1D∞h
1249 OClO- Chlorine dioxide anion 1A'Cs
1250 OClO+ Chlorine dioxide cation 1A1C2v
1251 ClSO Sulfur chloride oxide 2A"Cs
1252 ClS2 Sulfur chloride 2A"Cs
1253 BrOO Bromine dioxide   
1254 OBrO Bromine dioxide radical 2B1C2v
1255 NF2 Difluoroamino radical 2B1C2v
1256 NF2+ Difluoroamino cation 1A1C2v
1257 PF2 Phosphorus difluoride   
1258 PF2+ Phosphorus difluoride cation   
1259 FClO chlorosyl fluoride 1A'Cs
1260 F2O Difluorine monoxide 1A1C2v
1261 ClOF Chlorine hypofluorite 1A'Cs
1262 SF2 sulfur difluoride 1A1C2v
1263 SF2- sulfur difluoride anion 2A'Cs
1264 SF2- sulfur difluoride anion 2ΠD∞h
1265 SF2+ sulfur difluoride cation 2B1C2v
1266 Cl2O Dichlorine monoxide 1A1C2v
1267 SCl2 Sulfur dichloride 1A1C2v
1268 SeF2 Selenium difluoride   
1269 BrOCl Bromine hypochlorite 1A'Cs
1270 SeCl2 Selenium Dichloride   
1271 SBr2 Sulfur dibromide   
1272 SeBr2 Selenium dibromide   
1273 BrOBr Bromine oxide 1A1C2v
1274 F3- trifluoride anion 1ΣgD∞h
1275 Cl3- trichloride anion 1ΣgD∞h
1276 Br3- tribromide anion   
1277 I3- triiodide   
1278 SFCl Sulfur chloride fluoride   
1279 HCCF Fluoroacetylene 1ΣC∞v
1280 HCCF+ fluoroacetylene cation 2ΠC∞v
1281 HCCCl Chloroacetylene 1ΣC∞v
1282 HCCBr bromoacetylene 1ΣC∞v
1283 HFCO formyl fluoride 1A'Cs
1284 HFCO+ formyl fluoride cation 2A'Cs
1285 COHCl Formyl chloride 1A'Cs
1286 COHBr Formyl bromide 1A'Cs
1287 BHF2 Difluoroborane 1A1C2v
1288 BHCl2 Borane, dichloro- 1A1C2v
1289 CHCl2 dichloromethyl radical 2B1C2v
1290 CHCl2 dichloromethyl radical 2A'Cs
1291 CHF2 difluoromethyl radical 2ACs
1292 CHF2+ difluoromethyl cation   
1293 CHFCl Chlorofluoromethyl radical   
1294 CHFCl+ Chlorofluoromethyl cation   
1295 CHCl2+ dichloromethyl cation   
1296 CHBr2 dibromomethyl radical   
1297 HOClO Chlorous acid 1AC1
1298 HOClO Chlorous acid 1A'Cs
1299 NHF2 difluoramine   
1300 NHCl2 dichloroamine   
1301 CH2F2 Methane, difluoro- 1A1C2v
1302 CH2FCl fluorochloromethane 1A'Cs
1303 SiH2F2 difluorosilane   
1304 CH2Cl2 Methylene chloride 1A1C2v
1305 CH2BrF Methane, bromofluoro- 1A'Cs
1306 CH2BrCl Methane, bromochloro- 1A'Cs
1307 CH2FI fluoroiodomethane   
1308 CH2Br2 dibromomethane 1A1C2v
1309 CH2ClI chloroiodomethane   
1310 CH2BrI bromoiodomethane   
1311 CH2I2 Diiodomethane   
1312 SiH2Cl2 dichlorosilane 1A1C2v
1313 CH3MgBr Methyl Magnesium Bromide   
1314 CH2CHF Ethene, fluoro- 1A'Cs
1315 C2H3Cl Ethene, chloro- 1A'Cs
1316 C2H3Br vinyl bromide 1A'Cs
1317 C2H3I Vinyl iodide   
1318 CH2FOH fluoromethanol   
1319 CH3OCl methyl hypochlorite 1A'Cs
1320 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1321 CHClCH3 1-chloroethyl radical 2AC1
1322 C2H5F fluoroethane 1A'Cs
1323 CH3CH2Cl Ethyl chloride 1A'Cs
1324 C2H5Br Ethyl bromide 1A'Cs
1325 C2H5I Ethyl iodide   
1326 KrF2 Krypton difluoride 1ΣGD∞h
1327 XeF2 Xenon difluoride   
1328 B4H10 Tetraborane(10) 1A1C2v
1329 C4 Carbon tetramer 3ΣgD∞h
1330 C4 Carbon tetramer   
1331 C4+ Carbon tetramer cation 2ΠgD∞h
1332 C4H2 Diacetylene 1ΣgD∞h
1333 C4H2+ diacetlyene cation 2ΠgD∞h
1334 C2H3CCH 1-Buten-3-yne 1A'C1
1335 C4H4 cyclobutadiene 1AgD2h
1336 C4H4 Tetrahedrane   
1337 H2CCCCH2 Butatriene 1AgD2h
1338 C4H6 1-Methylcyclopropene 1AC1
1339 C4H6 Cyclobutene 1A1C2v
1340 C4H6 Methylenecyclopropane 1A1C2v
1341 CH2CCHCH3 1,2-Butadiene 1A'C1
1342 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1343 CH2CHCHCH2 1,3-Butadiene 1AC2
1344 CH3CCCH3 2-Butyne 1A1'D3h
1345 CHCCH2CH3 1-Butyne 1A'Cs
1346 CH3CHCHCH2 methylallyl radical 2A"Cs
1347 C4H8 methylcyclopropane 1A'Cs
1348 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1349 CH2CHCH2CH3 1-Butene 1AC1
1350 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1351 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1352 Al(CH3)3 trimethyl aluminum 1A'C3h
1353 C(CH3)3 Tert-butyl radical 2A"C3v
1354 CH2CH(CH3)2 Isobutyl radical 2A'C1
1355 CH3CHCH2CH3 2-Butyl radical 1AC1
1356 CH3CH(CH3)CH3 Isobutane 1A1C3v
1357 CH3CH2CH2CH3 Butane 1AgAnti
1358 CH3CH2CH2CH3 Butane 1AGauche
1359 Li3N trilithium nitride 1A'D3h
1360 Li3N trilithium nitride 1A1C3v
1361 C2N2 Cyanogen 1ΣgD∞h
1362 C2N2+ Cyanogen cation 2ΠgD∞h
1363 P4 Phosphorus tetramer 1A1Td
1364 As4 Arsenic tetramer 1A1Td
1365 HCCCN Cyanoacetylene 1ΣC∞v
1366 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1367 H2CNCN cyanamide, methylene   
1368 HNCCNH Ethenediimine   
1369 C3H3N acrylonitrile 1A'Cs
1370 C3H3N+ acrylonitrile cation 2A"Cs
1371 CH3N3 methyl azide 1A'Cs
1372 NH2CCNH2 Diaminoacetylene 1AC2
1373 NH2CCNH2 Diaminoacetylene 1A1D2d
1374 NH2CH2CN Aminoacetonitrile 1A'Cs
1375 CH3NHN2+ methyl azide, protonated 1AC1
1376 C2H5CN ethyl cyanide 1A'Cs
1377 CH5N3 Guanidine 1AC1
1378 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1379 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1380 H2NCHCHNH2 diaminoethylene   
1381 CH6N3+ guanidinium 1A1'D3h
1382 CH6N3+ guanidinium 1A1D3
1383 C3H7N Cyclopropylamine 1A'C1
1384 CH7N3 triaminomethane   
1385 C4H8 cyclobutane 1A1D2d
1386 C2H8N2 Ethylenediamine 1AgC2h
1387 CH3NHNHCH3 dimethyl hydrazine 1AC2
1388 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1389 N(CH3)3 Trimethylamine 1A1C3v
1390 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1391 P(CH3)3 trimethylphosphine 1A1C3v
1392 N(SiH3)3 trisilylamine   
1393 As(CH3)3 trimethyl arsine 1A1C3v
1394 (CH3)3NH+ protonated trimethyl amine   
1395 C3H7NH3+ n-propylamine, protonated 1A'Cs
1396 Na2O2 disodium dioxide   
1397 K2O2 dipotassium dioxide   
1398 C3O Tricarbon monoxide 1ΣC∞v
1399 B2O2 Diboron dioxide 1ΣgD∞h
1400 ONNO NO dimer 1Agtrans C2H
1401 ONNO NO dimer 1A1cis C2V
1402 S2N2 Disulfur dinitride 1AGD2h
1403 CO3-- carbonate 1A1'D3h
1404 CS3-- Carbonotrithioate   
1405 NO3 Nitrogen trioxide 2B2one long, two short
1406 NO3- nitrate anion 1A1'D3h
1407 NO3+ nitrogen trioxide cation 1A1C2v
1408 NO3+ nitrogen trioxide cation 1A1'D3h
1409 SO3 Sulfur trioxide 1A1'D3h
1410 SO3- Sulfur trioxide anion 2A1pyramidal
1411 SO3- Sulfur trioxide anion 2A2"planar
1412 SO3-- Sulfate dianion   
1413 SO3+ Sulfur trioxide cation 2A2'D3h
1414 SeO3 selenium trioxide 1A1'D3h
1415 S4 Sulfur tetramer   
1416 S4 Sulfur tetramer   
1417 S4 Sulfur tetramer   
1418 TeO3 Tellurium trioxide   
1419 HCO3- bicarbonate anion   
1420 HNO3 Nitric acid 1A'Cs
1421 HSO3 Hydroxysulfonyl radical 2AC1
1422 NH2NO2 nitramide 1A'Cs
1423 C3H2O Propadienal   
1424 C3H2O Propadienal   
1425 C2H2O2 Ethanedial 1AgC2h
1426 H2CO3 Carbonic acid 1A1C2v
1427 H2NO3+ Nitric Acid, Protonated 1A1C2v
1428 H2SO3 Sulfurous acid 1A'Cs
1429 CH3NCO methylisocyante   
1430 HOCH2CN cyanomethanol   
1431 CH3COO- acetate anion 1A'eclipsed
1432 CH3NO2 Methane, nitro- 1A'Cs
1433 CH3ONO Methyl nitrite 1A'C1
1434 NH2COOH Carbamic acid 1A'Cs
1435 NH2COOH Carbamic acid 1AC1
1436 H3BO3 Boric acid 1A'C3h
1437 H3AlO3 Aluminum hydroxide   
1438 H3CO3+ carbonic acid, protonated 1A'C3h
1439 C3H4O allenol 1A'Cs
1440 C3H4O Cyclopropanone 1A1C2v
1441 CH2CHCHO Acrolein 1A'Cs
1442 CH2CHCHO Acrolein   
1443 NH2CONH2 Urea 1AC2
1444 NH2CONH2 Urea 1A'Cs
1445 NH2CONH2 Urea 1A1C2v
1446 NH2CSNH2 Thiourea 1AC2
1447 C2H4O2 1,3-dioxetane 1AgD2h
1448 CH3COOH Acetic acid 1A'Cs
1449 CH3OCHO methyl formate 1A'Cs
1450 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1451 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1452 NH3COOH+ protonated Carbamic acid 1A'Cs
1453 H2OHCOOH Water formic acid dimer 2 1AC1
1454 CH3COCH2 Acetonyl radical 2A"Cs
1455 CH2C(OH)NH2 1-amino vinyl alchohol   
1456 CH3C(OH)=NH Ethaninidic acid   
1457 CH3CHNOH Acetaldoxime 1A'CS trans
1458 CH3CHNOH Acetaldoxime 1A'CS cis
1459 CH3CONH2 Acetamide 1A'C1
1460 HCONHCH3 N-methylformamide 1A'CS cis
1461 HCONHCH3 N-methylformamide 1A'CS trans
1462 CH3CSNH2 Ethanethioamide   
1463 CH5N2O+ urea, N-protonated 1A'Cs
1464 H2NCOHNH2+ urea, protonated 1A'Cs
1465 C2H5OO ethylperoxy radical 2A'Cs
1466 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1467 C3H5OH Cyclopropanol 1AC1
1468 C3H6O 2-Propen-1-ol 1AC1
1469 C3H6O Acetone enol 1A'Cs
1470 C3H6O Oxetane 1A1C2v
1471 C3H6O Oxetane 1A'Cs
1472 C3H6O Propylene oxide 1AC1
1473 CH3CH2CHO Propanal 1A'Cs
1474 CH3COCH3 Acetone 1A1C2v
1475 CH3COCH3- acetone anion 2A'Cs
1476 C3H6S Thietane 1A'Cs
1477 C3H6S Thiirane, methyl- 1AC1
1478 CH3CSCH3 Thioacetone 1A1C2v
1479 C2H6O2 1,2-Ethanediol 1AgC2h
1480 CH3OOCH3 dimethylperoxide 1AgC2h
1481 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1482 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1483 CH3SSCH3 Disulfide, dimethyl 1AC2
1484 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1485 C3H7OH 1-Propanol 1A'Cs
1486 C3H7OH 1-Propanol   
1487 CH3CHOHCH3 Isopropyl alcohol 1AC1
1488 CH3OC2H5 Ethane, methoxy- 1A'Cs
1489 C3H7SH 1-Propanethiol 1A'Cs
1490 CH3CHSHCH3 2-Propanethiol 1A'Cs
1491 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1492 Li2F2 Lithium fluoride dimer   
1493 Na2Cl2 Disodium dichloride 1AgC2h
1494 C2F2 difluoroacetylene 1ΣgD∞h
1495 C2Cl2 dichloroacetylene 1ΣgC2h
1496 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1497 FNO2 Nitryl fluoride 1A1C2v
1498 FONO Nitrosyl hypofluorite 1A'CS cis
1499 ClNO2 Nitryl chloride 1A1C2v
1500 ClONO chlorine nitrite 1A'CS cis
1501 BrONO Bromine nitrite 1A'CS trans
1502 N2F2 (Z)-Difluorodiazene 1A1C2v
1503 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1504 CF2O Carbonic difluoride 1A1C2v
1505 CF2O+ Carbonic difluoride cation   
1506 COFCl Carbonic chloride fluoride 1A'Cs
1507 CCl2O Phosgene 1A1C2v
1508 Cl2CS Thiophosgene 1A1C2v
1509 COBr2 Carbonic dibromide 1A1C2v
1510 BF3 Borane, trifluoro- 1A'D3h
1511 BF3- Borane, trifluoro- anion 2A1D3h
1512 BF3- Borane, trifluoro- anion 2A1C3v
1513 BF3+ boron trifluoride cation 2A2'D3h
1514 BF3+ boron trifluoride cation 2B2C2v
1515 BF3+ boron trifluoride cation   
1516 AlF3 Aluminum trifluoride 1A1'D3h
1517 BClF2 Chlorodifluoroborane   
1518 AlF2Cl Aluminum chloride difluoride 1A1C2v
1519 ScF3 Scandium trifluoride 1A1'D3h
1520 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1521 BCl3 Borane, trichloro- 1A1'D3h
1522 BCl3+ Boron Trichloride cation   
1523 GaF3 Gallium trifluoride 1A1'D3h
1524 AlCl3 Aluminum trichloride 1A1'D3h
1525 GaCl3 Gallium trichloride 1A1'D3h
1526 BBr3 Boron tribromide 1A1'D3h
1527 ClO3- chlorate anion 1A1C3v
1528 CF3 Trifluoromethyl radical 2A1C3v
1529 CF3- Trifluoromethyl anion 1A1C3v
1530 CF3+ Trifluoromethyl cation 1A1'D3h
1531 CF2Cl difluorochloromethyl radical   
1532 SiF3 Silicon trifluoride radical 2A1C3v
1533 SiF3+ Silicon trifluoride cation 1A1'D3h
1534 CFCl2 dichlorofluoromethyl radical   
1535 CCl3 Trichloromethyl radical 2A1C3
1536 CCl3- Trichloromethyl anion 1A1C3v
1537 CCl3+ Trichloromethyl cation 1A1'D3h
1538 SiCl3 trichlorosilyl radical 2A1C3v
1539 SiCl3+ trichlorosilyl cation 1A1'D3h
1540 CBr3 tribromomethyl radical   
1541 FOOF Perfluoroperoxide 1AC2
1542 ClO2F Chloryl fluoride 1A'Cs
1543 F2SO Thionyl Fluoride 1A'Cs
1544 ClOOCl Dichlorine dioxide 1AC2
1545 FSSF Difluorodisulfane 1AC2
1546 S2F2 Thio-thionyl fluoride 1A'Cs
1547 SOCl2 thionyl chloride 1A'Cs
1548 SSCl2 Thiothionyl chloride   
1549 SeOCl2 selenium oxychloride 1A'Cs
1550 NF3 Nitrogen trifluoride 1A1C3v
1551 NF3- Nitrogen trifluoride anion 2A1C3v
1552 NF3- Nitrogen trifluoride anion 2ACs
1553 NF3+ Nitrogen trifluoride cation 2A1C3v
1554 PF3 Phosphorus trifluoride 1A1C3v
1555 NCl3 nitrogen trichloride 1A1C3v
1556 AsF3 Arsenic trifluoride 1A1C3v
1557 PCl3 Phosphorus trichloride 1A1C3v
1558 SbF3 Antimony Trifluoride   
1559 AsCl3 Arsenous trichloride 1A1C3v
1560 SbCl3 Antimony Trichloride   
1561 NBr3 Nitrogen Tribromide 1A1C3v
1562 PBr3 Phosphorus tribromide 1A1C3v
1563 NI3 Nitrogen triiodide   
1564 PI3 Phosphorus triiodide   
1565 ClSSCl Disulfur dichloride 1AC2
1566 SF3 Sulfur trifluoride 2A'Cs
1567 ClF3 Chlorine trifluoride 1A1'D3h
1568 ClF3 Chlorine trifluoride 1A1C2v
1569 BrF3 Bromine trifluoride 1A1C2v
1570 IF3 iodone trifluoride   
1571 HClO3 Chloric Acid 1A'Cs
1572 HClO3 Chloric Acid 1AC1
1573 CHF3 Methane, trifluoro- 1A1C3v
1574 CHF2Cl difluorochloromethane 1A'Cs
1575 SiHF3 trifluorosilane   
1576 CHFCl2 fluorodichloromethane 1A'Cs
1577 CDCl3 trichloromethane-d 1A1C3v
1578 CHCl3 Chloroform 1A1C3v
1579 CHBrF2 Methane, bromodifluoro- 1A'Cs
1580 SiHCl3 Trichlorosilane 1A1C3v
1581 CHFClBr fluorochlorobromomethane 1AC1
1582 CHBrCl2 Methane, bromodichloro- 1A'Cs
1583 CHF2I difluoroiodomethane   
1584 CHBr2F dibromofluoromethane   
1585 CHFClI fluorochloroiodomethane   
1586 CHClBr2 Methane, dibromochloro- 1A'Cs
1587 CHBr3 bromoform 1A1C3v
1588 NF3H+ protonated nitrogen trifluoride 1A1C3v
1589 AsF3H+ Arsenic trifluoride, protonated   
1590 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1591 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1592 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1593 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1594 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1595 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1596 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1597 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1598 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1599 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1600 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1601 CH3COF Acetyl fluoride 1A'NULL
1602 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1603 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1604 CH3COCl Acetyl Chloride 1A'Cs
1605 C2H4F2 1,2-difluoroethane 1AgC2H anti
1606 C2H4F2 1,2-difluoroethane 1AC2 gauche
1607 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1608 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1609 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1610 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1611 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1612 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1613 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1614 CH2BrCH2Cl 1-bromo-2-chloroethane   
1615 CH2BrCH2Cl 1-bromo-2-chloroethane   
1616 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1617 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1618 CH2CHCH2F Allyl Fluoride   
1619 CH2CHCH2F Allyl Fluoride   
1620 CH3CHCHF trans-1-Fluoro-1-propene   
1621 C3H5Cl 1-Propene, 3-chloro- 1AC1
1622 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1623 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1624 CH2FCH2OH 2-fluoroethanol   
1625 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1626 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1627 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1628 CH2FCH2CH3 1-Fluoropropane   
1629 CH3CHFCH3 2-Fluoropropane 1A'Cs
1630 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1631 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1632 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1633 CH3CH2CH2Br n-propyl bromide 1A'Cs
1634 CH3CHBrCH3 i-propyl bromide 1A'Cs
1635 B5H9 pentaborane9   
1636 C5H4 pentatetraene   
1637 C5H5 cyclopentadienyl radical 2B1C2v
1638 C5H5- cylopentadienyl anion 1A1'D5h
1639 C5H6 1,3-Cyclopentadiene 1A1C2v
1640 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1641 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1642 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1643 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1644 C5H6 Cyclopropylacetylene 1A'C1
1645 C5H6 Propellane 1A1D3h
1646 C5H7 cyclopentenyl radical 2A2C2v
1647 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1648 C5H8 1,2-Pentadiene 1A'C1
1649 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1650 C5H8 1,3-Pentadiene, (E)- 1A'C1
1651 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1652 C5H8 1,4-Pentadiene 1AC2
1653 C5H8 1-pentyne 1A'Cs
1654 C5H8 2,3-Pentadiene 1AC1
1655 C5H8 Bicyclo[1.1.1]pentane   
1656 C5H8 Cyclobutane, methylene- 1A'Cs
1657 C5H8 Cyclopentene 1A'Cs
1658 C5H8 Ethenylcyclopropane 1A'Cs
1659 C5H10 1-Butene, 2-methyl- 1AC1
1660 C5H10 2-Butene, 2-methyl- 1A'Cs
1661 C5H10 2-Pentene, (E)- 1A'Cs
1662 C5H10 2-Pentene, (Z)- 1AC1
1663 C5H10 Cyclopentane 1AC1
1664 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1665 CH2CHCH2CH2CH3 1-pentene 1AC1
1666 CH2CHCH2CH2CH3 1-pentene 1AC1
1667 C5H11 2-Methylbut-2-yl radical 1AC1
1668 C5H12 Butane, 2-methyl- 1AC1
1669 C5H12 Pentane 1A1C2v
1670 C5H12 Propane, 2,2-dimethyl- 1A1Td
1671 Si(CH3)4 tetramethylsilane 1A1Td
1672 N2O3 Dinitrogen trioxide 1A'Cs
1673 C3H2N2 Malononitrile 1A1Cs
1674 CH2N4 1H-Tetrazole 1A'Cs
1675 C3H3N2 imidazolyl radical 2B1C2v
1676 C3H3N2- imidizolyl anion 1A1C2v
1677 C4H4N pyrrolide radical 2A2C2v
1678 C4H4N- pyrrolide anion 1A1C2v
1679 C3H4N2 1H-Imidazole 1A'Cs
1680 C3H4N2 1H-Pyrazole 1A'Cs
1681 C3H4N2 2H-Imidazole 1A1C2v
1682 C3H4N2 4H-Imidazole 1A'Cs
1683 C4H5N (E)-2-Butenenitrile 1A'Cs
1684 C4H5N (Z)-2-Butenenitrile 1A'Cs
1685 C4H5N Cyclopropanecarbonitrile 1A'Cs
1686 C4H5N Pyrrole 1A1C2v
1687 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1688 C4H6N+ pyrrole, beta-protonated 1A'Cs
1689 C4H6N+ pyrrole, protonated 1A1C2v
1690 C3H6N2 3-Aminopropionitrile 1A'Cs
1691 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1692 CH3CH2CH2CN Butanenitrile 1A'Cs
1693 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1694 C5H8 Spiropentane 1A1D2d
1695 C4H9N Cyclobutylamine 1A'Cs
1696 C4H9N Pyrrolidine 1A'Cs
1697 C3H10N2 1,2-Diaminopropane 1AC1
1698 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1699 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1700 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1701 NH(C2H5)2 diethylamine 1A'Cs
1702 NC4H12+ tetramethyl ammonium cation 1A1Td
1703 C3O2 Carbon suboxide 1ΣGD∞h
1704 C3O2+ Carbon suboxide cation 2ΠUD∞h
1705 B2O3 diboron trioxide   
1706 B2O3 diboron trioxide   
1707 MgCO3 Magnesium Carbonate 1A1C2v
1708 BeCO3 Beryllium Carbonate 1A1C2v
1709 CaCO3 Calcium Carbonate 1A1C2v
1710 ONONO Nitrosyl nitrite 1A1C2v
1711 PO4--- phosphate 1A1Td
1712 SO4-- sulfate 1A1Td
1713 HOONO2 peroxy nitric acid 1AC1
1714 HSO4- bisulfate anion 1A'Cs
1715 C3H2O2 Propiolic acid 1A'Cs
1716 CHOCOOH oxo acetic acid 1A'Cs
1717 CHOOCHO diformyl ether   
1718 H2SO4 Sulfuric acid 1AC1
1719 H2SeO4 Selenic acid 1AC2
1720 C3H3NO Isoxazole 1A'Cs
1721 C3H3NO Oxazole 1A'Cs
1722 C3H3NS Thiazole   
1723 CH3NO3 Methyl nitrate 1A'Cs
1724 H3PO4 Phosphoric Acid 1AC3
1725 C4H4O Furan 1A1C2
1726 CH3COCCH 3-butyn-2-one 1A'Cs
1727 C4H4S Thiophene 1A1C2v
1728 C4H4Se selenophene   
1729 C3H4O2 β–Propiolactone 1A'Cs
1730 C3H4O2 2-Propenoic acid 1A'Cs
1731 C3H4O2 Methyl glyoxal 1A'Cs
1732 C3H4O2 propanedial 1AC1
1733 C3H4O2 propenalol 1A'Cs
1734 HOCHCCHOH allenediol 1AC2
1735 C2H4O3 1,2,3-trioxolane 1A'Cs
1736 C2H4O3 trioxolane124 1AC2
1737 HOCH2COOH Hydroxyacetic acid 1ACs
1738 CH2CHCONH2 Acrylamide 1ACs
1739 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1740 CH3OCH2CN Methoxyacetonitrile 1AC1
1741 CH5N3S Hydrazinecarbothioamide 1AC1
1742 H2NCH2COOH Glycine 1A'Cs
1743 CH3SO2NH2 methanesulfonamide 1A'Cs
1744 C4H6O cis-2-butenal 1ACs
1745 C4H6O Cyclobutanone 1A1C2v
1746 C4H6O Furan, 2,3-dihydro- 1AC1
1747 C4H6O Furan, 2,5-dihydro- 1A1Cs
1748 CH2CHOCHCH2 Vinyl ether 1A1C2v
1749 CH2CHOCHCH2 Vinyl ether 1AC1
1750 CHOCHCHCH3 2-Butenal 1A'Cs
1751 C4H6S Thiophene, 2,3-dihydro- 1AC1
1752 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1753 CH2CHSCHCH2 Divinyl sulfide 1AC2v
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 Propylene glycol 1AC1
1775 C3H8S2 1,3-Propanedithiol 1A1C1
1776 C4H10O 1-Butanol 1A'Cs
1777 C4H10O 1-Propanol, 2-methyl- 1AC1
1778 C4H10O 2-Butanol, (.+/-.)- 1AC1
1779 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1780 C4H10O Ethoxy ethane 1A1C2v
1781 C4H10O Methyl propyl ether 1AC1
1782 C4H10O Propane, 2-methoxy- 1A'Cs
1783 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1784 C2H5SC2H5 Diethyl sulfide 1A1C2v
1785 C4H9SH 1-Butanethiol   
1786 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1787 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1788 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1789 FNO3 Fluorine nitrate 1A'Cs
1790 ClONO2 Chlorine nitrate 1A'Cs
1791 BrONO2 Bromine nitrate 1A'Cs
1792 TiCl4 Titanium tetrachloride 1A1Td
1793 ClO4- perchlorate anion 1A1Td
1794 BF4- tetrafluoroboron anion 1A1Td
1795 SO2F2 Sulfuryl fluoride 1A1C2v
1796 SO2Cl2 Sulfuryl chloride 1A1C2v
1797 F3NO Nitrogen trifluoride oxide 1A1C3v
1798 F3PO Phosphoryl fluoride 1A1C3v
1799 Cl3PO Phosphoryl chloride 1A1C3v
1800 CF4 Carbon tetrafluoride 1A1Td
1801 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1802 SiF4 Silicon tetrafluoride 1A1Td
1803 CF2Cl2 difluorodichloromethane 1A1C2v
1804 TiF4 Titanium tetrafluoride 1A1Td
1805 CFCl3 Trichloromonofluoromethane 1A1C3v
1806 CF3Br Bromotrifluoromethane 1A1C3v
1807 GeF4 Germanium tetrafluoride 1A1Td
1808 CCl4 Carbon tetrachloride 1A1Td
1809 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1810 SiCl4 Silane, tetrachloro- 1A1Td
1811 CBrCl2F bromodichlorofluoromethane   
1812 CF3I trifluoroiodomethane 1A1C3v
1813 CBrCl3 Methane, bromotrichloro- 1A1C3v
1814 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1815 GeCl4 Germanium Tetrachloride 1A1Td
1816 CBr2ClF dibromochlorofluoromethane   
1817 CBr2Cl2 dibromodichloromethane 1A1C2v
1818 CCl3I trichloroiodomethane   
1819 CFBr3 fluorotribromomethane 1A1C3v
1820 CFClBrI fluorochlorobromoiodomethane   
1821 CBr3Cl tribromochloromethane 1A1C3v
1822 CF2I2 difluorodiiodomethane   
1823 CBr4 Carbon tetrabromide 1A1Td
1824 CCl2I2 dichlorodiiodomethane   
1825 SiBr4 Silicon tetrabromide 1A1Td
1826 CI4 tetraiodomethane   
1827 SiI4 silicon tetraiodide   
1828 ClOF3 Chlorine trifluoride oxide 1A'Cs
1829 SF4 Sulfur tetrafluoride 1A1C2v
1830 SeF4 Selenium tetrafluoride   
1831 SCl4 Sulfur tetrachloride   
1832 C2HF3 Trifluoroethylene 1A'Cs
1833 C2HF3+ Trifluoroethylene cation 2A"Cs
1834 CHClCCl2 Trichloroethylene 1A'Cs
1835 HClO4 perchloric acid 1ACs
1836 HSO3F Fluorosulfonic acid 1AC1
1837 CF3OH trifluoromethanol 1A'Cs
1838 CH2ClCCCl 1,3-dichloropropyne   
1839 CHCl2CCH 3,3-dichloropropyne   
1840 CHCl2CHO dichloroacetaldehyde 1AC1
1841 CHCl2CHO dichloroacetaldehyde   
1842 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1843 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1844 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1845 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1846 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1847 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1848 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1849 SiCl3CH3 methyltrichlorosilane 1A1C3v
1850 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1851 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1852 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1853 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1854 CH2FCH2CH2F 1,3-difluoropropane   
1855 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1856 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1857 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1858 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1859 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1860 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1861 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1862 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1863 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1864 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1865 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1866 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1867 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1868 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1869 XeF4 Xenon tetrafluoride   
1870 C2H2N2O Furazan   
1871 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1872 NH3BF3 Amminetrifluoroboron 1A1C3v
1873 C6H2 hexatriyne 1ΣgD∞h
1874 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1875 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1876 C6H4 Benzyne 1A1C2v
1877 C6H5 phenyl 2A1C2v
1878 C6H5- phenyl anion 1A1C2v
1879 C6H6 Prismane   
1880 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1881 C6H6 2,4-Hexadiyne 1A1'D3h
1882 C6H6 Benzene 1A1gD6h
1883 C6H6 Benzvalene 1A1C2v
1884 C6H6 Dewar Benzene   
1885 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1886 C6H6 Trimethylenecycopropane 1A'D3h
1887 C6H7+ benzene, protonated 1A1C2v
1888 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1889 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1890 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1891 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1892 C6H8 1,4-Cyclohexadiene 1AgC2v
1893 C6H8 3-Methylenecyclopentene 1AC1
1894 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1895 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1896 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1897 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1898 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1899 C6H10 1,4-Hexadiene, (E)- 1AC1
1900 C6H10 1,4-Hexadiene, (Z)- 1AC1
1901 C6H10 1,5-Hexadiene 1AgC2
1902 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1903 C6H10 1-Hexyne 1A'Cs
1904 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1905 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1906 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1907 C6H10 2-Hexyne 1A'C1
1908 C6H10 3-Hexyne 1A1C2v
1909 C6H10 cyclohexene 1AC2
1910 C6H10 Cyclopentene, 1-methyl- 1AC1
1911 C6H10 Cyclopentene, 3-methyl- 1AC1
1912 C6H10 Cyclopentene, 4-methyl- 1AC1
1913 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1914 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1915 C6H12 (E)-2-Hexene 1AC1
1916 C6H12 (E)-3-methylpent-2-ene 1AC1
1917 C6H12 (E)-hex-3-ene 1AGCi
1918 C6H12 (Z)-3-methylpent-2-ene 1AC1
1919 C6H12 (Z)-hex-2-ene 1AC1
1920 C6H12 (Z)-hex-3-ene 1AC2
1921 C6H12 2,3-dimethylbut-1-ene 1A'C2
1922 C6H12 Cyclohexane 1A1gChair
1923 C6H12 Cyclohexane 1Atwist boat
1924 C6H12 Cyclopentane, methyl- 1AC1
1925 C6H12 Ethylcyclobutane 1AC1
1926 C6H12 hex-1-ene 1A'Cs
1927 C6H14 Butane, 2,2-dimethyl- 1A'C1
1928 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1929 C6H14 Hexane 1AgC2h
1930 C6H14 Pentane, 2-methyl- 1AC1
1931 C6H14 Pentane, 3-methyl- 1A'Cs
1932 C4N2 2-Butynedinitrile 1ΣgD∞h
1933 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1934 C4H2N2 Fumaronitrile 1AgC2h
1935 C2H2N4 sym-tetrazine 1AgD2h
1936 C3H3N3 1,3,5-Triazine 1A1'D3h
1937 CH3N5 5-Aminotetrazole 1AC1
1938 C4H4N2 1,3-Diazine 1A1C2v
1939 C4H4N2 Pyrazine 1AgD2h
1940 C4H4N2 Pyridazine 1A1C2v
1941 C4H4N2 Succinonitrile 1AgC2h
1942 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1943 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1944 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1945 C5H5N Pyridine 1A1C2v
1946 B3N3H6 borazine 1A1'D3h
1947 C6H6 Fulvene 1A1C2v
1948 C5H6N+ Pyridinium 1A1C2v
1949 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1950 C5H7N (E)-2-Pentenenitrile 1A'Cs
1951 C5H7N (E)-3-Pentenenitrile 1AC1
1952 C5H7N (Z)-2-Pentenenitrile 1AC1
1953 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1954 C5H7N Cyclobutanecarbonitrile 1A'Cs
1955 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1956 C5H9N Butanenitrile, 2-methyl- 1AC1
1957 C5H9N Pentanenitrile 1A'Cs
1958 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1959 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1960 C5H11N Cyclopentanamine 1A'Cs
1961 C5H11N Piperidine 1A'NH equatorial
1962 C5H11N Piperidine 1A'NH axial
1963 C4H12N2 1,2-Butanediamine 1AC1
1964 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1965 Na2CO3 Sodium Carbonate 1A1C2v
1966 C2O4-- oxalate anion 1A1D2d
1967 MgSO4 Magnesium Sulfate 1A1C2v
1968 N2O4 Dinitrogen tetroxide 1AgD2d
1969 C3H2O3 vinylene carbonate   
1970 C2H2O4 Oxalic Acid 1AgC2h
1971 C2H3NO3 Oxamic acid 1A'H out
1972 C2H3NO3 Oxamic acid 1A'H in
1973 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1974 C2H4N2O2 Oxalamide 1AgC2h
1975 C2H4N2S2 Ethanedithioamide 1AGC2h
1976 C2H4CO3 Ethylene carbonate 1A1C2v
1977 C2H4CO3 Ethylene carbonate 1AC2
1978 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1979 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1980 C2H4O4 Formic acid dimer 1AGC2h
1981 C4H5NO 3-Methylisoxazole 1AC1
1982 C4H5NO Isoxazole, 5-methyl- 1AC1
1983 C4H5NS 4-Methylthiazole 1AC1
1984 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1985 C5H6O 2H-Pyran   
1986 C5H6O 2-methylfuran 1A'Cs
1987 C5H6O 3-Methylfuran 1A'Cs
1988 C5H6O Pentadienal   
1989 C5H6S Thiophene, 2-methyl- 1A'Cs
1990 C5H6S Thiophene, 3-methyl- 1A'Cs
1991 C4H6O2 γ–Butyrolactone 1AC1
1992 C4H6O2 2,3-Butanedione 1AgC2h
1993 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1994 C4H6O2 Crotonic Acid 1A'Cs
1995 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1996 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1997 C4H6OS Vinyl sulfoxide 1A'Cs
1998 CH6N4S Carbonothioic dihydrazide 1AC2
1999 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2000 C2H6N2O2 Dimethylnitroamine 1AC1
2001 C3H6O3 1,3,5-Trioxane 1A1C1
2002 C3H6S3 1,3,5-Trithiane 1A1C3v
2003 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2004 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2005 C4H7NO 2-Pyrrolidinone 1AC1
2006 C4H7NO Ethoxyacetonitrile 1A'Cs
2007 C4H7NO Methacrylamide 1AC1
2008 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2009 C3H7ONO Propyl nitrite 1A'Cs
2010 C3H7ONO Propyl nitrite 1AC1
2011 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2012 CH3CH(NH2)COOH Alanine 1AC1
2013 CH3NHCH2COOH Sarcosine 1AC1
2014 NH2CH2CH2COOH β–alanine 1AC1
2015 NH2COOC2H5 Urethane 1AC1
2016 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2017 C5H8O Cyclopentanone 1AC2
2018 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2019 C5H8O Methyl cyclopropyl ketone 1A'Cs
2020 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2021 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2022 NH2CONHC2H5 Urea, ethyl- 1AC1
2023 C4H8O2 1,3-Dioxane 1A'Cs
2024 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2025 C4H8O2 1,4-Dioxane 1AgC2h
2026 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2027 C4H8O2 Ethyl acetate 1A'Cs
2028 C4H8OS s-Ethyl thioacetate 1AC1
2029 C3H8O3 1,2,3-Propanetriol 1AC1
2030 C3H8O2S (Methylsulfonyl)ethane 1AC1
2031 C4H9NO Butanamide 1AC1
2032 C4H9NO Propanamide, 2-methyl- 1AC1
2033 C5H10O 2-Butanone, 3-methyl- 1AC1
2034 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2035 C5H10O 2-methylbutyraldehyde 1AC1
2036 C5H10O 3-Pentanone 1A1C2v
2037 C5H10O Cyclopentanol 1AC1
2038 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2039 C5H10O Pentanal 1A'C1
2040 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2041 C5H10S 3-Ethylthio-1-propene 1A'C1
2042 C5H10S Cyclopentanethiol 1AC1
2043 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2044 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2045 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2046 C4H10O2 1,3-Butanediol 1AC1
2047 C4H10O2 1,4-Butanediol 1AgC2h
2048 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2049 C4H10OS Diethyl sulfoxide 1AC1
2050 C4H10S2 1,4-Butanedithiol 1AgC2h
2051 C4H11NO Diethylhydroxylamine 1A'Cs
2052 C5H12O 1-Butanol, 2-methyl- 1AC1
2053 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2054 C5H12O 1-Pentanol 1A'Cs
2055 C5H12O 2-Butanol, 3-methyl- 1AC1
2056 C5H12O 2-Pentanol 1AC1
2057 C5H12O 3-Pentanol 1AC1
2058 C5H12O Butane, 1-methoxy- 1A'Cs
2059 C5H12O Propane, 1-ethoxy- 1A'Cs
2060 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2061 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2062 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2063 C5H12S 1-Pentanethiol 1A'C1
2064 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2065 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2066 C5H12S Butane, 1-(methylthio)- 1A'Cs
2067 C5H12S Ethyl propyl sulfide 1A'Cs
2068 C5H12S Propane, 2-(ethylthio)- 1A'C1
2069 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2070 C4F2 difluorobutadiyne   
2071 ClCOClCO Oxalyl chloride 1AGC2h
2072 CF3CN Acetonitrile, trifluoro- 1A1C3v
2073 B2F4 Diboron tetrafluoride 1A1D2d
2074 B2Cl4 Diboron tetrachloride 1A1D2
2075 C2F4 Tetrafluoroethylene 1AgD2h
2076 C2ClF3 Ethene, chlorotrifluoro-   
2077 CF2CCl2 difluorodichloroethylene 1A1C2v
2078 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2079 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2080 C2Cl4 Tetrachloroethylene 1AgD2h
2081 C2Br4 tetrabromoethene   
2082 CF3OF Trifluoromethylhypofluorite 1A'Cs
2083 SiF5- silicon pentafluoride anion   
2084 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2085 PF5 Phosphorus pentafluoride 1A1'D3h
2086 AsF5 Arsenic pentafluoride 1A1'D3h
2087 PCl5 Phosphorus pentachloride 1A1'C4v
2088 SF5 Sulfur pentafluoride 2A1C4v
2089 SF5+ pentafluoro sulfur cation 1A1'D3h
2090 BrF5 bromine pentafluoride 1A1C4v
2091 ClF5 chlorinepentafluoride 1A1C4v
2092 IF5 pentafluoroiodine   
2093 CF3CHO trifluoroacetaldehyde 1A'Cs
2094 CCl3CHO trichloroacetaldehyde 1A'Cs
2095 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2096 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2097 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2098 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2099 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2100 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2101 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2102 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2103 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2104 CF3COOH trifluoroacetic acid 1A'Cs
2105 C4H3ClO Furan, 2-chloro 1A'Cs
2106 C4H3ClO Furan,3-chloro 1A'Cs
2107 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2108 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2109 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2110 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2111 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2112 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2113 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2114 C5H11Cl Pentane, 1-chloro- 1A'Cs
2115 C4H8O2 Butanoic acid 1AC1
2116 C6H5CH2 benzyl radical 2B1Cs
2117 C7H7 cycloheptatrienyl radical 2A2C2v
2118 C7H7+ cycloheptatrienyl cation 1A1'D7h
2119 C6H5CH3 toluene 1A'Cs
2120 C7H8 Norbornadiene 1A1C2v
2121 C7H12 Norbornane 1A1C2v
2122 C7H14 cycloheptane 1AC2
2123 C7H16 2-methylhexane 1AC1
2124 C7H16 3-methylhexane 1AC1
2125 C7H16 heptane 1A1C2v
2126 CH(CN)3 tricyanomethane   
2127 HN=C=C(CN)2 Dicyanoketenimine   
2128 C6H5NH2 aniline 1A'Cs
2129 C6H13N 2-Methylpiperidine 1AC1
2130 C6H13N cyclohexanamine 1AC1
2131 C6H15N triethylamine 1AC3
2132 N2O5 Dinitrogen pentoxide  C2
2133 C4H2O3 Maleic Anhydride 1A1C2v
2134 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2135 C5H4O2 furfural 1A'OCCO cis
2136 C5H4O2 furfural 1A'OCCO trans
2137 C6H5OH phenol 1A'Cs
2138 C6H6O 2,5-Cyclohexadienone 1A1C2v
2139 HO2CCHNH2CH2OH Serine 1AC1
2140 C5H8O2 Acetylacetone 1AC2
2141 C7H10 Norbornene   
2142 C6H10O cyclohexanone 1A'Cs
2143 C6H12O Oxepane   
2144 C3H7OC3H7 di-n-propyl ether 1A1C2v
2145 C3H7OC3H7 di-n-propyl ether 1AC2
2146 F2CCCF2 tetrafluoroallene   
2147 CF3COO- trifluoro acetate anion 1A'Cs
2148 CF3COF trifluoroacetyl fluoride 1A'Cs
2149 PF6 Hexafluorophosphate neutral 2B2C2v
2150 PF6- Hexafluorophosphate ion 1A1GOh
2151 SF6 Sulfur Hexafluoride 1A1GOh
2152 SeF6 Selenium hexafluoride 1A1GOh
2153 SF5Cl sulfur chloropentafluoride 1A1C4v
2154 CF3CHF2 pentafluoroethane 1A'Cs
2155 C6H5F Fluorobenzene 1A1C2v
2156 C6H5Cl chlorobenzene 1A1C2v
2157 C6H5Br bromobenzene 1A1C2v
2158 C8H6 Calicene 1A1C2v
2159 C6H5CCH phenylacetylene 1A1C2v
2160 C8H6 benzocyclobutadiene 1A1C2v
2161 C8H6 Pentalene 1AgC2h
2162 C6H5CHCH2 Styrene 1A'Cs
2163 C8H8 cubane 1A1GOh
2164 C8H8 cyclooctatetraene 1A1D2d
2165 C6H5CH2CH3 Ethylbenzene 1A'Cs
2166 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2167 C8H14 Bicyclo[2.2.2]octane 1A1D3
2168 C8H16 cyclooctane 1A1D4d
2169 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2170 C6H5CN phenyl cyanide 1A1C2v
2171 C6H12N2 Triethylenediamine 1A1'D3h
2172 C6H12N2 Triethylenediamine 1A1D3
2173 S4N4 Tetrasulfur tetranitride   
2174 S8 Octasulfur 1A1D4d
2175 C6H4O2 parabenzoquinone 1AgD2h
2176 C6H5CHO benzaldehyde 1A'Cs
2177 C6H5OCH3 Anisole 1A'Cs
2178 C5H9NO2 Proline 1AC1
2179 C6H12O2 Methyl pivalate 1AC1
2180 C6H12O2 Hexanoic acid 1A1Cs
2181 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2182 C4F4 tetrafluorcyclobutadiene 1AGC2h
2183 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2184 CF3CF2Cl pentafluorochloroethane 1A'Cs
2185 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2186 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2187 C2F6 hexafluoroethane 1A1gD3d
2188 C2Cl6 hexachloroethane 1A1gD3d
2189 C6H4F2 orthodifluorobenzene 1A1C2v
2190 C6H4F2 1,4-difluorobenzene 1AgD2h
2191 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2192 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2193 C6H4Cl2 1,4-dichlorobenzene   
2194 C6H5NO nitrosobenzene 1A'Cs
2195 C9H8 Indene 1A'Cs
2196 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2197 C9H12 n-propyl benzene 1A'Cs
2198 C9H20 Nonane 1A1C2v
2199 C(CN)4 tetracyanomethane 1A1Td
2200 C5H4N4 purine 1ACs
2201 C8H7N Indole 1A'Cs
2202 C3H3N3O3 cyanuric acid 1A1'D3h
2203 C6H5COOH benzoic acid 1A'Cs
2204 CH3COC6H5 acetophenone 1AC1
2205 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2206 C3F6 hexafluoropropene   
2207 C6H3F3 Benzene trifluoride 123 1A1C2v
2208 C8H18O 1-Octanol   
2209 C10H8 Azulene 1A1C2v
2210 C10H8 naphthalene 1AgD2h
2211 C10H10 bullvalene   
2212 C10H16 adamantane 1A1Td
2213 C6N4 Tetracyanoethylene 1AGD2h
2214 C10H22 Decane 1AGC2h
2215 C4F6 perfluorobutadiene 1AgC2h
2216 C4F6 perfluorobutadiene 1AC2
2217 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2218 C3F8 perfluoropropane 1A1C2v
2219 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2220 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
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 He Helium atom he  
4 He- Helium atom anion he-  
5 He+ Helium atom cation he+  
6 HeH Helium hydride heh  
7 He2+ helium diatomic cation he2+  
8 Na+ Sodium atom cation na+  
9 Zn- Zinc atom anion zn-  
10 Zn+ Zinc atom cation zn+  
11 Ti- Titanium atom anion ti-  
12 Ti+ Titanium atom cation ti+  
13 Cr Chromium atom cr  
14 Mn Manganese atom mn  
15 HI+ Hydrogen iodide cation hi+  
16 Fe Iron atom fe  
17 Co Cobalt atom cobalt  
18 Ni Nickel atom ni  
19 TiN Titanium mononitride tin  
20 SbN Antimony nitride sbn  
21 S2+ sulfur diatomic cation s2+  
22 KI Potassium Iodide ki  
23 ZnF- Zinc monofluoride anion znf-  
24 ZnF+ Zinc monofluoride cation znf+  
25 SbF Antimony monofluoride sbf  
26 SbCl Antimony monochloride sbcl  
27 ClF- clorine monofluoride anion clf-  
28 FHF Hydrogen difluoride fhf  
29 H2F2 Hydrogen fluoride dimer h2f2  
30 CuCN Copper cyanide cucn  
31 HCNN diazomethyl radical hcnn  
32 NH2BHNH2 diaminoborane nh2bhnh2  
33 NH2CH2NH3+ diaminoethane, protonated pdam  
34 CS2H+ Carbon disulfide, protonated cs2h+  
35 HNNO nitrosoazane hnno  
36 CH3CO- Acetyl anion ch3co-  
37 NH3CHO+ Formamide, N-Protonated nh3cho+  
38 CH3OHH2O methanol water dimer ch3ohh2o  
39 FOO Dioxygen monofluoride radical foo  
40 CH2CHF+ fluoroethene cation ch2chf+  
41 CH3SiFH2 fluoromethylsilane ch3sifh2  
42 B(CH3)3 trimethylborane bme3  
43 SiH(CH3)3 trimethylsilane trimsi  
44 C3H7N Azetidine azet  
45 Li2O2 dilithium dioxide li2o2  
46 C2H2CO cyclopropenone c2h2co  
47 HCCCHO 2-propynal hcccho  
48 C2H2O2+ Ethanedial cation c2h2o2+  
49 H2CS3 thiocarbonic acid h2cs3  
50 C2H3NO Nitrosoethylene c2h3no  
51 C3H4O 2-Propyn-1-ol c107197  
52 C3H4O Methylketene c6004440  
53 NH2CONH2+ Urea cation urea+  
54 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
55 HCOOHH2O Formic acid water dimer hcoohh2o  
56 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
57 CH3COHCH3+ acetone, protonated acetoneh+  
58 H2OCH3OCH3 water dimethylether dimer h2och3och3  
59 Na2F2 Sodium Fluoride Dimer na2f2  
60 AlBr3 Aluminum Bromide albr3  
61 ClO3 Chlorine trioxide clo3  
62 BrO3- Bromate anion bro3-  
63 AsBr3 Arsenic tribromide asbr3  
64 CHCl2I dichloroiodomethane chcl2i  
65 CHI3 Iodoform chi3  
66 C2H2Br2 1,1-dibromoethene c2h2br2  
67 CH2FCHO Fluoroacetaldehyde ch2fcho  
68 CH2CFCH3 2-fluoropropene 2fpro  
69 C3H9O+ trimethyl oxonium cation c3h9o+  
70 C5H7 1,3-pentadienyl radical pdyl  
71 CH3CCCH2CH3 2-Pentyne 2pentyne  
72 C2H3N3 1H-1,2,4-Triazole c288880  
73 C4H5N 2H-pyrrole pyrrole2  
74 C4H5N 3H-pyrrole pyrrole3  
75 CH2CHCH2CN Allylcyanide ch2chch2cn  
76 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
77 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
78 CH3C(O)OO acetyl peroxy radical ch3coo2  
79 C4H4O+ Furan cation furan+  
80 C4H8O Furan, tetrahydro- thf  
81 C4H10O+ 1-Butanol cation butanol1+  
82 ClFO3 Perchloryl fluoride clfo3  
83 CCl4+ Carbon tetrachloride cation ccl4+  
84 CBr3I tribromoiododmethane cbr3i  
85 GeBr4 Germanium tetrabromide gebr4  
86 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
87 CHClCCHCl 1,3-dichloroallene chclcchcl  
88 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
89 NH3BCl3 Amminetrichloroboron nh3bcl3  
90 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
91 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
92 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
93 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
94 C4H9F 1-fluorobutane butaf1  
95 CH3CHFCH2CH3 2-fluorobutane butaf2  
96 C6H6 3,4-Dimethylenecyclobutene cb34m  
97 C6H6+ Benzene cation c6h6+  
98 C6H8 1,3-Cyclohexadiene cyhexadiene13  
99 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
100 C6H12 2,3-dimethyl-but-2-ene tmeet  
101 C6H12 3-methylenepentane c760214  
102 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
103 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
104 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
105 C5H5N E-2,4-pentadienenitrile bdcn  
106 Li2CO3 Lithium Carbonate li2co3  
107 C4H4O2 2(5H)-Furanone furanone  
108 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
109 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
110 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
111 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
112 HCONH2CN2H4 formamide aminomethanimine dimer d13  
113 C5H10O 2-Pentanone mpk  
114 C5H12S 2-Butanethiol, 2-methyl- c1679090  
115 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
116 C2F4+ Tetrafluoroethylene cation c2f4+  
117 C2FCl3 fluorotrichloroethene c2fcl3  
118 SbCl5 Antimony pentachloride sbcl5  
119 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
120 C7H8 cycloheptatriene cht  
121 C7H8 Quadricyclane qucy  
122 C6H7N 2-Methylpyridine mp  
123 C5H5NO 2(1H)-Pyridinone c72762006  
124 C5H5NO 2(3H)-Pyridinone c9000048  
125 C5H5NO 2(5H)-Pyridinone c9000037  
126 C5H5NO 2-Pyridinol c109104  
127 C5H5NO 3(2H)-Pyridinone c9000004  
128 C5H5NO 3(4H)-Pyridinone c9000026  
129 C5H5NO 3(6H)-Pyridinone c9000015  
130 C5H5NO 3-Pyridinol c109002  
131 C5H5NO 4(1H)-Pryidinone c9000060  
132 C5H5NO 4(3H)-Pryidinone c9000059  
133 C5H5NO 4-Pyridinol c626642  
134 C6H6O 2,4-Cyclohexadienone c24599573  
135 C6H5SH Benzenethiol phsh  
136 C4H8O2S Sulfolane sulfolane  
137 CH(C2H3)3 trivinyl methane tvm  
138 C6H12O hexanal c6h12o  
139 CF3COCl trifluoroacetyl chloride cf3cocl  
140 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
141 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
142 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
143 CCl3CHCl2 pentachloroethane ccl3chcl2  
144 CH3C6H4CH3 meta-xylene mxylene  
145 CH3C6H4CH3 paraxylene pxylene  
146 C8H18 Octane c8h18  
147 C4O4-- squarate dianion c4o4--  
148 C4H4N2O2 Uracil uracil  
149 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
150 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
151 IF7 Iodine heptafluoride if7  
152 C6H4F2 metadifluorobenzene mdfb  
153 Fe(C5H5)2 ferrocene fecp2  
154 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
155 C12H8 Acenaphthylene acenaph  
156 C14H10 Phenanthrene phenanthrene  
157 C18H12 Tetracene tetracene