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List of which calculations are completed at HF /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 1ΣgD∞h
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 DF Hydrofluoric acid-d 1ΣC∞v
277 HF Hydrogen fluoride 1ΣC∞v
278 HF- hydrogen fluoride anion 2ΣC∞v
279 HF+ hydrogen fluoride cation 2ΠC∞v
280 DCl Hydrochloric acid-d 1ΣC∞v
281 HCl Hydrogen chloride 1ΣC∞v
282 HCl- hydrogen chloride anion 2ΣC∞v
283 HCl+ hydrogen chloride cation 2ΠC∞v
284 HBr hydrogen bromide 1ΣC∞v
285 HBr- hydrogen bromide anion 2ΣC∞v
286 HBr+ hydrogen bromide cation 2ΠC∞v
287 HI Hydrogen iodide 1ΣC∞v
288 H2F+ dihydrogen fluoride cation 1A1C2v
289 H2Cl+ dihydrogen monochloride cation 1A1C2v
290 H2Br+ protonated hydrogen bromide 2A1C2v
291 Ne Neon atom 1SKh
292 Ne Neon atom   
293 Ne- Neon atom anion 2SKh
294 Ne+ Neon atom cation 2PKh
295 Ar Argon atom 1SKh
296 Ar- Argon atom anion 2SKh
297 Ar+ Argon atom cation 2PKh
298 Kr Krypton atom 1SKh
299 Kr+ Krypton cation 2PKh
300 Xe Xenon atom 1SKh
301 HeLi+ Helium Lithium cation   
302 NeH neon hydrogen 2ΣC∞v
303 NeH+ neon hydrogen cation 1ΣC∞v
304 ArH+ Argon hydride cation 1ΣC∞v
305 KrH+ Protonated Krypton 1ΣC∞v
306 XeH+ Xenon, protonated 1ΣC∞v
307 H2Ar H2 Ar dimer 1ΣC∞v
308 Li2 Lithium diatomic 1ΣgD∞v
309 Li2- lithium diatomic anion 2ΣuD∞h
310 Li2+ lithium diatomic cation 2ΣgD∞h
311 NaLi lithium sodium 1ΣC∞v
312 NaLi- lithium sodium anion 2ΣC∞v
313 NaLi+ lithium sodium cation 2ΣC∞v
314 LiK Lithium Potassium 1ΣC∞v
315 Na2 Sodium diatomic 1ΣgD∞h
316 Na2- sodium diatomic anion 2ΣuD∞h
317 Na2+ sodium diatomic cation 2ΣgD∞h
318 NaK Sodium Potassium 1ΣC∞v
319 NaK+ Sodium Potassium diatomic cation 1
320 K2 Potassium diatomic 1ΣgD∞h
321 Cu2 Copper diatomic 1ΣgD∞h
322 LiBe Lithium Beryllium 2ΣC∞v
323 LiMg Lithium magnesium 2ΣC∞v
324 NaBe Sodium Beryllium 2ΣC∞v
325 NaMg Sodium Magnesium 2ΣC∞v
326 Be2 Beryllium diatomic 1ΣgD∞h
327 Be2 Beryllium diatomic 3ΠgD∞h
328 Be2- Beryllium diatomic anion 2ΠuD∞h
329 Be2+ Beryllium diatomic cation 2ΣuD∞h
330 BeMg Beryllium Magnesium 1ΣC∞v
331 Mg2 Magnesium diatomic 1ΣgD∞h
332 Mg2- magnesium diatomic anion 2ΠUD∞h
333 Mg2+ magnesium diatomic cation 2ΣuD∞h
334 Ca2 Calcium diatomic 1ΣGD∞h
335 LiB Lithium boride 3ΠC∞v
336 LiAl Lithium Aluminum   
337 NaAl Sodium aluminum 1ΣC∞v
338 BeB Beryllium monoboride 2ΠC∞v
339 B2 Boron diatomic 3ΣgD∞h
340 B2 Boron diatomic 1ΣgD∞h
341 B2 Boron diatomic 5ΣuD∞h
342 B2- Boron diatomic anion 4ΣgD∞h
343 B2+ Boron diatomic cation 2ΠD∞h
344 BAl Boron Aluminum 3ΣC∞v
345 Al2 Aluminum diatomic 3ΣgD∞h
346 Al2 Aluminum diatomic 1ΣgD∞h
347 Al2- aluminum diatomic anion 4ΣgD∞h
348 Al2+ aluminum diatomic cation 2ΣgD∞h
349 BGa Boron Gallium 3ΣC∞v
350 AlGa Aluminum Gallium 3ΣC∞v
351 AlGa Aluminum Gallium 1ΣC∞v
352 Ga2 Gallium diatomic 3Piu 
353 HBBH Diborane(2) 3ΣGD∞h
354 LiBH4 Lithium borohydride 1A1C3v
355 B2H4 Diborane(4) D2d 1A1D2d
356 HBHHBH Diborane(4) C2V 1A1C2v
357 B2H6 Diborane 1AgD2h
358 B2H6+ Diborane cation   
359 Al2H6 dialane 1AGD2h
360 Ga2H6 digallane 1AGD2h
361 LiC Lithium Carbide 4ΣC∞v
362 BeC Beryllium Carbide 3Σ-C∞v
363 BeC Beryllium Carbide   
364 CaC Calcium monocarbide   
365 BC boron monocarbide 4Σ-C∞v
366 BC boron monocarbide 2ΠC∞v
367 BC- boron monocarbide anion 3ΠuC∞v
368 BC- boron monocarbide anion 1Σg+C∞v
369 BC+ boron monocarbide cation 3ΣC∞v
370 BC+ boron monocarbide cation 1ΣC∞v
371 AlC Aluminum carbide 4ΣC∞v
372 BSi Boron silicide 4ΣC∞v
373 BSi Boron silicide 2ΣC∞v
374 C2 Carbon diatomic 1Σg+D∞h
375 C2 Carbon diatomic 3ΠuD∞h
376 C2- carbon diatomic anion 2ΣgD∞h
377 C2+ carbon diatomic cation 4ΣgD∞h
378 C2+ carbon diatomic cation 2ΠD∞h
379 SiC silicon monocarbide 3ΣC∞v
380 SiC silicon monocarbide 1ΣC∞v
381 SiC- silicon monocarbide anion 2ΣgC∞v
382 SiC+ silicon monocarbide cation 2ΠC∞v
383 Si2 Silicon diatomic 3ΣgD∞h
384 Si2 Silicon diatomic 1ΣgD∞h
385 Si2- silcon diatomic anion 2ΣgD∞h
386 Si2+ silcon diatomic cation 2ΠD∞h
387 GeC Germanium monocarbide 1ΣC∞v
388 GeC Germanium monocarbide   
389 SiGe Silicon Germanium   
390 Ge2 Germanium diatomic 3ΣgD∞h
391 C2H Ethynyl radical 2ΣC∞v
392 C2H- Ethynyl anion 1ΣC∞v
393 C2H+ Ethynyl cation 3ΠC∞v
394 C2H+ Ethynyl cation 1ΣC∞v
395 ZnCH2 Zinc methylene 3B1C2v
396 ZnCH2 Zinc methylene 1A1C2v
397 ZnCH2 Zinc methylene 1A'Cs
398 C2H2 Acetylene 1ΣgD∞h
399 C2H2+ acetylene cation 2ΠuD∞h
400 C2H2+ acetylene cation   
401 CCH2 vinylidene 1A1C2v
402 CCH2 vinylidene 3B2C2v
403 H2CC- vinylidene anion   
404 HCCH- acetylene anion   
405 HCCH- acetylene anion   
406 Si2H2 disilyne   
407 Si2H2 disilyne   
408 Si2H2 disilyne   
409 Si2H2 disilyne   
410 CH3Li methyl lithium 1A1C3v
411 CuCH3 monomethyl copper 1A1C3v
412 ZnCH3 Zinc monomethyl 2A1C3v
413 CH2BH methyleneborane 1A1C2v
414 C2H3 vinyl 2A'Cs
415 C2H3- vinyl anion 1A'Cs
416 C2H3+ vinyl cation 1A1C2V bridging H
417 C2H3+ vinyl cation 1A1C2V HCCH2
418 C2H4 Ethylene 1AgD2h
419 C2H4- Ethylene anion 2B2gD2h
420 C2H4- Ethylene anion 2AgC2h
421 C2H4+ Ethylene cation 2B3uD2h
422 C2H4+ Ethylene cation 2B3D2
423 CH3CH methylmethylene 3A"Cs
424 CH2SiH2 silaethylene 1A1C2v
425 Si2H4 Disilene   
426 Si2H4 Disilene   
427 Si2H4 Disilene   
428 CH3BH2 methylborane 1A'Cs
429 C2H5 Ethyl radical 2A'Cs
430 C2H5- Ethyl anion 1A'Cs
431 C2H5+ Ethyl cation 1A1C2v
432 C2H5+ Ethyl cation 1A'Cs
433 C2H6 Ethane 1A1gD3d
434 C2H6 Ethane 1A1'D3h
435 C2H6+ ethane cation 2BgC2h
436 C2H6+ ethane cation 2AgCi
437 CH3SiH3 methyl silane 1A1C3
438 Si2H6 disilane 1EuD3d
439 GeH3CH3 methyl germane 1A1C3v
440 C2H7+ Ethane, protonated 1AC2
441 C2H7+ Ethane, protonated 1A1gD3d
442 LiN Lithium Nitride 3ΣC∞v
443 LiN Lithium Nitride 1ΣC∞v
444 LiN+ Lithium Nitride cation 4ΣC∞v
445 LiP Lithium monophosphide   
446 LiP Lithium monophosphide   
447 BeN Beryllium mononitride 4ΣC∞v
448 BeN Beryllium mononitride 2ΠC∞v
449 BeN- Beryllium mononitride anion 1ΣC∞v
450 BeN+ Beryllium mononitride cation 3ΣC∞v
451 BeN+ Beryllium mononitride cation 1ΣC∞v
452 MgN Magnesium Nitride   
453 MgN Magnesium Nitride   
454 BN- boron nitride anion 2ΣC∞v
455 AlN- aluminum mononitride anion 2ΣC∞v
456 AlN+ aluminum mononitride cation 2ΠC∞v
457 BP Boron monophosphide 3ΠC∞v
458 BP Boron monophosphide 1ΣC∞v
459 AlP Aluminum monophosphide 3ΣC∞v
460 AlP Aluminum monophosphide 3ΠC∞v
461 AlP Aluminum monophosphide 1ΣC∞v
462 GaN Gallium mononitride 3ΠC∞v
463 GaN Gallium mononitride 1ΣC∞v
464 GaP Gallium monophosphide 3ΣC∞v
465 GaP Gallium monophosphide 1ΣC∞v
466 GaAs Gallium arsenide 3Π 
467 GaAs Gallium arsenide 1Σ 
468 BN boron nitride 3ΠC∞v
469 BN boron nitride 1ΣC∞v
470 BN+ boron nitride cation 2ΠC∞v
471 AlN Aluminum nitride 3ΠiC∞v
472 AlN Aluminum nitride 1ΣC∞v
473 CN Cyano radical 2ΣC∞v
474 CN- cyanide anion 1ΣC∞v
475 CN+ Cyano cation 1ΣC∞v
476 CP Carbon monophosphide 2ΣC∞v
477 CP- carbon monophosphide anion 1ΣC∞v
478 CP+ carbon monophosphide cation 3ΣC∞v
479 CP+ carbon monophosphide cation 1ΣC∞v
480 SiN Silicon nitride 2ΣC∞v
481 SiN- silicon mononitride anion 1ΣC∞v
482 SiN+ silicon mononitride cation 3ΠC∞v
483 SiP Silicon monophosphide 2ΠC∞v
484 SiP- Silicon monophosphide anion 1ΣC∞v
485 SiP+ Silicon monophosphide cation 3ΣC∞v
486 SiP+ Silicon monophosphide cation 1ΣC∞v
487 N2 Nitrogen diatomic 1ΣgD∞h
488 N2 Nitrogen diatomic   
489 N2- nitrogen diatomic anion 2ΠgD∞h
490 N2+ diatomic nitrogen cation 2ΣgD∞h
491 PN Phosphorus mononitride 1ΣC∞v
492 PN- phosphorus nitride anion 2ΠC∞v
493 PN+ phosphorus nitride cation 2ΠC∞v
494 P2 Phosphorus diatomic 1ΣgD∞h
495 P2- phosphorus diatomic anion 2ΠgD∞h
496 P2+ phosphorus diatomic cation 2ΠUD∞h
497 AsN Arsenic mononitride 1ΣC∞v
498 AsP Arsenic monophosphide 1ΣC∞v
499 As2 Arsenic diatomic 1ΣgD∞h
500 HNB hydrogen nitrogen boron 2ΣC∞v
501 HNC hydrogen isocyanide 1ΣC∞v
502 HCN Hydrogen cyanide 1ΣC∞v
503 HCN- Hydrogen cyanide anion 2A'Cs
504 HCN+ hydrogen cyanide cation 2ΠC∞v
505 HNC+ hydrogen isocyanide cation   
506 HCP Phosphaethyne 1ΣC∞v
507 HCP+ Phosphaethyne cation   
508 NNH Dinitrogen monohydride 2A'Cs
509 NNH+ Dinitrogen monohydride cation 1ΣC∞v
510 HPO Hydrogen phosphorus oxide 1A'Cs
511 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
512 LiNH2 lithium amide   
513 HBNH Boranimine 1ΣC∞v
514 CNH2 Aminomethylidyne radical 2B2C2v
515 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
516 H2CN Dihydrogen cyanide radical 2B2C2v
517 H2CN+ hydrocyanonium cation 1A1C2v
518 HCNH methyleneazane 2A'CS cis
519 HCNH methyleneazane 2A'CS trans
520 HCNH+ N-protonated HCN 1ΣC∞v
521 H2NN Isodiazene   
522 N2H2 (E)-diazene 1AgC2h
523 N2H2 (Z)-Diazene 1A1C2v
524 N2H2+ trans-diazene cation 2AGC2h
525 CH2NH Methanimine 1A'Cs
526 CH2NH+ Methanimine cation   
527 CHNH2 aminomethylene   
528 CHNH2+ Aminocarbene cation   
529 CH2PH Phosphaethene 1A'Cs
530 BH2NH2 Boranamine   
531 CH2NH2+ methyleneamine cation 1A1C2v
532 N2H4 Hydrazine 1AC2
533 N2H4+ hydrazine cation 2AGC2h
534 P2H4 Diphosphine 1AC2
535 CH3NH2 methyl amine 1A'Cs
536 CH3NH2+ methyl amine cation 2A'Cs
537 CH3PH2 Methyl phosphine 1A'Cs
538 SiH3NH2 Silane, amino   
539 N2H5+ protonated hydrazine 1A'Cs
540 BH3PH3 borane phosphine   
541 BH3NH3 borane ammonia 1A1C3v
542 CH3NH3 methyl ammonium radical 2A1C3v
543 CH3NH3+ protonated methylamine 1A1C3v
544 CH3PH3+ methyl phosphine, protonated 1A1C3v
545 NH3NH3 Ammonia Dimer 1AgC2h
546 NH3NH3 Ammonia Dimer 1A'Cs
547 N2H7+ ammonia ammonium dimer   
548 LiO lithium oxide 2ΣC∞v
549 LiO- lithium oxide anion 1ΣC∞v
550 LiO- lithium oxide anion 3ΣC∞v
551 LiO+ lithium oxide cation 3ΣC∞v
552 LiO+ lithium oxide cation 1ΣC∞v
553 LiS Lithium monosulfide 2ΠC∞v
554 LiS+ Lithium sulfide cation 3ΣC∞v
555 NaO sodium monoxide 2ΣC∞v
556 NaO- sodium oxide anion 1ΣC∞v
557 NaO+ sodium oxide cation 3ΣC∞v
558 KO Potassium monoxide 2ΣC∞v
559 KO+ Potassium monoxide cation 3ΣC∞v
560 NaS Sodium sulfide 2ΠC∞v
561 CuO Copper Monoxide 2ΠC∞v
562 LiSe Lithium monoselenide   
563 BeO beryllium oxide 1ΣC∞v
564 BeO- Beryllium monoxide anion 2ΣC∞v
565 BeO+ Beryllium monoxide cation 2ΠC∞v
566 BeS beryllium sulfide 1ΣC∞v
567 MgO magnesium oxide 1Σ+C∞v
568 MgO- magnesium oxide anion 2ΣC∞v
569 MgO+ magnesium oxide cation 2ΠC∞v
570 CaO Calcium monoxide 1ΣC∞v
571 MgS magnesium sulfide 1ΣC∞v
572 MgS- magnesium sulfide anion 2ΣC∞v
573 MgS+ magnesium sulfide cation 2ΠC∞v
574 CaS Calcium sulfide 1ΣC∞v
575 ZnO zinc monoxide 1ΣC∞v
576 ZnS Zinc sulfide 1Σ+C∞v
577 BeS- Beryllium monosulfide anion 2ΣC∞v
578 BeS+ Beryllium monosulfide cation 2ΠC∞v
579 BO boron monoxide 2ΣC∞v
580 BO- boron monoxide anion 1ΣC∞v
581 AlO Aluminum monoxide 2ΣC∞v
582 AlO- Aluminum monoxide anion 1ΣC∞v
583 AlO+ aluminum monoxide cation 1ΣC∞v
584 BS boron sulfide 2ΣC∞v
585 BS- boron monosulfide anion 1ΣC∞v
586 BS+ boron monosulfide cation 1ΣC∞v
587 AlS Aluminum sulfide 2ΣC∞v
588 AlS- aluminum monosulfide anion 1ΣC∞v
589 AlS+ aluminum monosulfide cation 1ΣC∞v
590 ScO Scandium monoxide 2ΣC∞v
591 GaO Gallium monoxide 2ΣC∞v
592 GaS Gallium monosulfide   
593 BO+ boron monoxide cation 1ΣC∞v
594 CO Carbon monoxide 1ΣC∞v
595 CO Carbon monoxide 3ΠC∞v
596 CO- carbon monoxide anion 2ΠC∞v
597 CO+ carbon monoxide cation 2ΣC∞v
598 CS carbon monosulfide 1ΣC∞v
599 CS- carbon monosulfide anion 2ΠC∞v
600 CS+ carbon monosulfide cation 2ΣC∞v
601 SiO Silicon monoxide 1ΣC∞v
602 SiO- silicon monoxide anion 2ΠC∞v
603 SiO+ silicon monoxide cation 2ΣC∞v
604 SiS silicon monosulfide 1ΣC∞v
605 SiS- silicon monosulfide anion 2ΠC∞v
606 SiS+ silicon monosulfide cation 2ΣC∞v
607 TiO Titanium monoxide 3ΔC∞v
608 CSe Carbon monoselenide 1ΣC∞v
609 CSe- Carbon monoselenide anion 2ΠC∞v
610 CSe+ Carbon monoselenide cation 2ΣC∞v
611 GeO Germanium monoxide 1ΣC∞v
612 GeO+ Germanium monoxide cation 2ΣC∞v
613 GeS Germanium monosulfide 1ΣC∞v
614 SiSe Silicon Monoselenide   
615 SiSe+ Silicon Monoselenide cation   
616 GeSe Germanium monoselenide   
617 NO Nitric oxide 2ΠC∞v
618 NO- nitric oxide anion 3ΣC∞v
619 NO- nitric oxide anion 1ΔC∞v
620 NO+ nitric oxide cation 1ΣC∞v
621 NS Mononitrogen monosulfide 2ΠC∞v
622 NS- nitrogen sulfide anion 3ΣC∞v
623 NS- nitrogen sulfide anion 1ΣC∞v
624 NS+ nitrogen sulfide cation 1ΣC∞v
625 PO Phosphorus monoxide 2ΠC∞v
626 PO- phosphorus monoxide anion 3ΣC∞v
627 PO+ phosphorus monoxide cation 1ΣC∞v
628 PS phosphorus sulfide 2ΣC∞v
629 PS- phosphorus monosulfide anion 3ΣC∞v
630 PS- phosphorus monosulfide anion 1ΣC∞v
631 PS+ phosphorus monosulfide cation 1ΣC∞v
632 VO Vanadium monoxide 4Σ- 
633 AsO Arsenic monoxide 2ΠC∞v
634 NSe Nitrogen monoselenide 2ΠC∞v
635 AsS Arsenic monosulfide 2ΠC∞v
636 PSe Phosphorus monoselenide 2ΠC∞v
637 AsSe Arsenic monoselenide 2ΠC∞v
638 O2 Oxygen diatomic 3ΣgD∞h
639 O2 Oxygen diatomic 1ΔgD∞h
640 O2- oxygen diatomic anion 2ΠD∞h
641 O2-- dioxygen dianion   
642 O2+ diatomic oxygen cation 2ΠgD∞h
643 SO Sulfur monoxide 3ΣC∞v
644 SO Sulfur monoxide 1ΣC∞v
645 SO- sulfur monoxide anion 2ΠC∞v
646 SO+ sulfur monoxide cation 2ΠC∞v
647 S2 Sulfur diatomic 3ΣgD∞h
648 S2 Sulfur diatomic 1ΣD∞h
649 S2- sulfur diatomic anion 2ΠD∞h
650 S2+ sulfur diatomic cation 2ΠD∞h
651 SeO Selenium monoxide 3ΣC∞v
652 SeO Selenium monoxide 1?C∞v
653 SeO- selenium monoxide anion 2ΠC∞v
654 SeO+ selenium monoxide cation 2ΠC∞v
655 SeS Selenium monosulfide 3ΣC∞v
656 SeS- selenium monosulfide anion 2ΠC∞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 anion 2ΠD∞h
662 Se2+ selenium diatomic cation 2ΠgD∞h
663 Te2 Tellurium diatomic   
664 LiOH lithium hydroxide 1ΣC∞v
665 NaOH sodium hydroxide 1ΣC∞v
666 KOH Potassium hydroxide 1ΣC∞v
667 BeOH beryllium monohydroxide 2A'Cs
668 BeOH beryllium monohydroxide 2ΣC∞v
669 MgOH magnesium hydroxide 2A'Cs
670 CaOH Calcium monohydroxide 2Σ+C∞v
671 HBO Boron hydride oxide 1ΣC∞v
672 HBS hydrogen boron sulfide 1ΣC∞v
673 COH Hydroxymethylidyne   
674 COH+ Carbon Monoxide, protonated 1ΣC∞v
675 HCO Formyl radical 2A'Cs
676 HCO- formyl anion 1A'Cs
677 HCO+ Formyl cation 1ΣC∞v
678 HCS Thioformyl radical 2A'Cs
679 HCS- Thioformyl anion 1A'Cs
680 HCS+ Thioformyl cation 1ΣC∞v
681 HNO Nitrosyl hydride 1A'Cs
682 HNO- Nitrosyl hydride anion 2A"Cs
683 HNO+ Nitrosyl hydride cation 2A'Cs
684 NOH Hydroxyimidogen 3A"Cs
685 NOH+ O-protonated nitric oxide 2A'Cs
686 HNS Sulfur imide 1A'Cs
687 HNS- Sulfur imide anion 2ACs
688 HO2 Hydroperoxy radical 2A"Cs
689 HO2- Hydroperoxy anion 1A'Cs
690 HO2+ Hydroperoxy cation 3A"Cs
691 HO2+ Hydroperoxy cation 3ΣC∞v
692 HO2+ Hydroperoxy cation 1A'Cs
693 HSO+ Sulfur Monoxide, S-protonated   
694 SOH Sulfur Hydroxide   
695 SOH+ Sulfur Monoxide, protonated   
696 HS2 Thiosulfeno radical 2A"Cs
697 H2CO Formaldehyde 1A1C2v
698 H2CO- formaldehyde anion 2A'Cs
699 H2CO- formaldehyde anion   
700 H2CO+ formaldehyde cation 2B2C2v
701 HOCH hydroxycarbene 1A'CS trans
702 HOCH hydroxycarbene 1A'CS cis
703 H2CS Thioformaldehyde 1A1C2v
704 H2CS- thioformaldehyde anion   
705 H2CS- thioformaldehyde anion   
706 H2CS+ thioformaldehyde cation 2B2C2v
707 H2CSe Selenoformaldehyde   
708 H2NO nitroxide 2B1C2v
709 H2NO nitroxide 2A'Cs
710 H2O2 Hydrogen peroxide 1AC2
711 H2O2 Hydrogen peroxide 1AgC2h
712 H2O2+ Hydrogen peroxide cation 2BgC2h
713 H2O2+ Hydrogen peroxide cation 2A1C2v
714 H2OO water oxide   
715 HOSH hydrogen thioperoxide   
716 H2S2 Disulfane 1AC2
717 H2S2+ hydrogen disulfide cation 2BgC2h
718 H2Se2 hydrogen diselenide   
719 CH2OH Hydroxymethyl radical 2AC1
720 CH2OH+ hydroxymethyl cation 1A'Cs
721 CH3O Methoxy radical 2A'C1
722 CH3O- methoxy anion 1A1C3v
723 CH3O+ Methoxy cation 3A1C3v
724 CH3S thiomethoxy 2A'C3v
725 H2CSH+ Thioformaldehyde, protonated 1A'Cs
726 NH2OH hydroxylamine 1A'Cs
727 NH2OH+ Hydroxylamine cation   
728 NH3O Ammonia Oxide 1A1C3v
729 H2POH Phosphinous acid 1A1'CS trans
730 H2POH Phosphinous acid 1A1'CS cis
731 H3PO Phosphine oxide 1A1C3v
732 NH2SH Thiohydroxylamine   
733 NH2SH Thiohydroxylamine   
734 NH3S sulfidoazane   
735 H3O2+ hydrogen peroxide, protonated 1A'Cs
736 CH3OH Methyl alcohol 1A'Cs
737 CH3OH- Methyl alcohol anion 2A'Cs
738 CH3OH- Methyl alcohol anion 2A'CS eclipsed
739 CH3OH+ Methyl alcohol cation 2A"Cs
740 CH3OH+ Methyl alcohol cation 2AC1
741 CH3SH Methanethiol 1A'Cs
742 CH3SH+ Methanethiol cation 2A"Cs
743 SiH3OH silanol   
744 CH3SeH Methane selenol 1A'Cs
745 NH2OH2+ protonated hydroxylamine   
746 NH3OH+ N-protonated hydroxylamine   
747 H2OH2O water dimer 1A'Cs
748 CH3OH2+ Methanol, protonated 1A'Cs
749 CH3SH2+ protonated methylsulfide 1A'Cs
750 H5O2+ Dihydroxonium ion 1AC2
751 LiF lithium fluoride 1ΣC∞v
752 LiCl lithium chloride 1ΣC∞v
753 LiCl- lithium chloride anion 2ΣC∞v
754 LiCl+ lithium chloride cation 2ΠC∞v
755 NaF sodium fluoride 1ΣC∞v
756 NaF- sodium fluoride anion 2ΣC∞v
757 NaF+ sodium fluoride cation 2ΣC∞v
758 KF Potassium Fluoride 1ΣC∞v
759 NaCl Sodium Chloride 1ΣC∞v
760 NaCl- sodium chloride anion 2ΣC∞v
761 NaCl+ sodium chloride cation 2ΠC∞v
762 KCl Potassium Chloride 1ΣC∞v
763 CuF Copper monofluoride 1ΣC∞v
764 LiBr Lithium Bromide 1ΣC∞v
765 LiBr- lithium bromide anion 2ΣC∞v
766 LiBr+ lithium bromide cation 2ΠC∞v
767 CuCl Copper monochloride 1ΣC∞v
768 NaBr Sodium Bromide 1ΣC∞v
769 NaBr- sodium bromide anion 2ΣC∞v
770 NaBr+ sodium bromide cation 2ΠC∞v
771 KBr Potassium Bromide 1ΣC∞v
772 LiI Lithium Iodide   
773 NaI Sodium Iodide   
774 LiF- lithium fluoride anion 2ΣC∞v
775 LiF+ lithium fluoride cation 2ΠC∞v
776 BeF Beryllium monofluoride 2ΣC∞v
777 BeF- Beryllium monofluoride anion 1ΣC∞v
778 BeF+ Beryllium monofluoride cation 1ΣC∞v
779 BeCl beryllium monochloride 2ΣC∞v
780 MgF Magnesium monofluoride 2ΣC∞v
781 MgF- magnesium fluoride anion 1ΣC∞v
782 MgF+ magnesium fluoride cation 1ΣC∞v
783 CaF Calcium monofluoride 2ΣC∞v
784 MgCl magnesium monochloride 2ΣC∞v
785 MgCl- magnesium monochloride anion 1ΣC∞v
786 MgCl+ magnesium monochloride cation 1ΣC∞v
787 CaCl calcium monochloride 2ΣC∞v
788 TiCl Titanium Monochloride 4ΣC∞v
789 ZnF Zinc monofluoride 2ΣC∞v
790 ZnCl Zinc monochloride 2ΣC∞v
791 CaBr Calcium monobromide   
792 BeCl- beryllium monochloride anion 1ΣC∞v
793 BeCl+ beryllium monochloride cation 1ΣC∞v
794 BF Boron monofluoride 1ΣC∞v
795 BF- Boron monofluoride anion 2ΠC∞v
796 BF+ Boron monofluoride cation 2ΣC∞v
797 AlF Aluminum monofluoride 1Σ+C∞v
798 AlF- Aluminum monofluoride anion 2ΠC∞v
799 AlF+ Aluminum monofluoride cation 2ΣC∞v
800 BCl boron monochloride 1ΣC∞v
801 BCl- boron monochloride anion 2ΠC∞v
802 BCl+ boron monochloride cation 2ΣC∞v
803 AlCl Aluminum monochloride 1ΣC∞v
804 AlCl- aluminum monochloride anion 2ΠC∞v
805 AlCl+ aluminum monochloride cation 2ΣC∞v
806 ScF Scandium monofluoride 1ΣC∞v
807 BBr Boron monobromide 1ΣC∞v
808 GaF Gallium monofluoride 1ΣC∞v
809 GaF+ Gallium monofluoride cation 2ΣC∞v
810 AlBr Aluminum monobromide   
811 GaCl Gallium monochloride 1ΣGC∞v
812 GaCl+ Gallium monochloride cation 2ΣC∞v
813 AlI Aluminum monoiodide   
814 GaBr Gallium monobromide   
815 CF Fluoromethylidyne 2ΠC∞v
816 CF- carbon monofluoride anion 3ΣC∞v
817 CF- carbon monofluoride anion 1ΣC∞v
818 CF+ carbon monofluoride cation 1ΣC∞v
819 CCl carbon monochloride 2ΠC∞v
820 CCl- carbon monochloride anion 3ΣC∞v
821 CCl+ carbon monochloride cation 1ΣC∞v
822 SiF silicon monofluoride 2ΠC∞v
823 SiF- silicon monofluoride anion 3ΣC∞v
824 SiF+ silicon monofluoride cation 1ΣC∞v
825 SiCl Clorosilylidyne 2ΠC∞v
826 SiCl- silicon monochloride anion 3ΣC∞v
827 SiCl+ silicon monochloride cation 1ΣC∞v
828 CBr Carbon monobromide 2ΠC∞v
829 GeF Germanium monofluoride 2ΠC∞v
830 GeF+ Germanium monofluoride cation 1ΣC∞v
831 GeCl Germanium monochloride 2ΠC∞v
832 GeCl+ Germanium monochloride cation   
833 SiBr Silicon monobromide 2ΠC∞v
834 SiBr+ Silicon monobromide cation   
835 NF nitrogen fluoride 3ΣC∞v
836 NF nitrogen fluoride 1ΣC∞v
837 NF- nitrogen monofluorine anion 2ΠC∞v
838 NF+ nitrogen monofluoirde cation 2ΠC∞v
839 NCl nitrogen monochloride 3ΣC∞v
840 NCl nitrogen monochloride 1ΣC∞v
841 NCl- nitrogen monochloride anion 2ΠC∞v
842 NCl+ nitrogen monochloride cation 2ΠC∞v
843 PF phosphorus monofluoride 3ΣC∞v
844 PF phosphorus monofluoride 1ΔC∞v
845 PF- phosphorus monofluoride anion 2ΠC∞v
846 PF+ phosphorus monofluoride cation 2ΠC∞v
847 PCl phosphorus chloride 3ΣC∞v
848 PCl phosphorus chloride 1ΣC∞v
849 PCl- phosphorus monochloride anion 2ΠC∞v
850 PCl+ phosphorus monochloride cation 2ΠC∞v
851 AsF Arsenic monofluoride 3ΣC∞v
852 AsF Arsenic monofluoride 1ΔC∞v
853 NBr nitrogen monobromide 3Σ-C∞v
854 AsCl Arsenic monochloride 3ΣC∞v
855 PBr Phosphorus monobromide   
856 FO Oxygen monofluoride 2ΠC∞v
857 FO- flourine oxide anion 1ΣC∞v
858 FO+ fluorine monoxide cation 3ΣC∞v
859 ClO Monochlorine monoxide 2ΠC∞v
860 ClO- chlorine monoxide anion 1ΣC∞v
861 ClO+ chlorine monoxide cation 3ΣC∞v
862 ClO+ chlorine monoxide cation 1ΣC∞v
863 SF Monosulfur monofluoride 2ΠC∞v
864 SF- sulfur monofluoride anion 1ΣC∞v
865 SF+ sulfur monofluoride cation 3ΣC∞v
866 SF+ sulfur monofluoride cation 1ΣC∞v
867 SCl sulfur monochloride 2ΠC∞v
868 SCl- sulfur monochloride anion 1ΣC∞v
869 SCl+ sulfur monochloride cation 3ΣgC∞v
870 SCl+ sulfur monochloride cation 1ΣC∞v
871 BrO Bromine monoxide 2ΠC∞v
872 BrO- Bromine monoxide anion 1ΣC∞v
873 BrO+ Bromine monoxide cation   
874 SeF Selenium monofluoride 2ΠC∞v
875 SBr Sulfur monobromide radical   
876 SBr+ Sulfur monobromide cation   
877 SeCl Selenium monochloride 2ΠC∞v
878 SeBr Selenium monobromide   
879 BrCl Bromine monochloride 1ΣC∞v
880 F2 Fluorine diatomic 1ΣgD∞h
881 F2- flourine diatomic anion 2ΣuD∞h
882 F2+ flourine diatomic cation 2ΠgD∞h
883 ClF Chlorine monofluoride 1Σ+C∞v
884 ClF- clorine monofluoride anion 2ΣC∞v
885 ClF+ clorine monofluoride cation 2ΠC∞v
886 Cl2 Chlorine diatomic 1ΣgD∞h
887 Cl2- chlorine diatomic anion 2ΣuD∞h
888 Cl2+ chlorine diatomic cation 2ΠgD∞h
889 BrF Bromine monofluoride 1ΣC∞v
890 BrF- bromine fluoride anion 2ΣC∞v
891 BrF+ bromine fluoride cation 2ΠC∞v
892 BrCl- bromine chloride anion 2ΣC∞v
893 BrCl+ bromine chloride cation 2ΠC∞v
894 IF Iodine monofluoride 1ΣC∞v
895 Br2 Bromine diatomic 1ΣgD∞h
896 Br2- bromine diatomic anion 2ΣuD∞h
897 Br2+ bromine diatomic cation 2ΠgD∞h
898 ICl Iodine monochloride 1ΣC∞v
899 IBr Iodine monobromide 1ΣC∞v
900 I2 Iodine diatomic 1ΣgD∞h
901 I2+ Iodine diatomic cation 2ΠgD∞v
902 HCF Fluoromethylene 1A'Cs
903 HCF Fluoromethylene 3A"Cs
904 HCCl Chloromethylene 1A'Cs
905 HCCl Chloromethylene 3A"Cs
906 HSiF fluorosilylene   
907 HSiCl Chlorosilylene   
908 HSiBr monobromosilylene   
909 CHBr bromomethylene 1A'Cs
910 CHBr bromomethylene 3A"Cs
911 HOF Hypofluorous acid 1A'Cs
912 DOCl Hypochlorous acid-d 1A'Cs
913 HOCl hypochlorous acid 1A'Cs
914 HOCl+ hypochlorous acid cation   
915 HOBr Hypobromous acid 1A'Cs
916 HOBr+ Hypobromous acid cation 2A"Cs
917 HOI Hypoiodous acid   
918 F2H+ Fluorine, protonated 1A'Cs
919 FHF- Hydrogen difluoride anion 1ΣgD∞h
920 ClFH+ Chlorine fluoride, F-protonated   
921 FClH+ Chlorine fluoride, Cl-protonated   
922 Cl2H+ Chlorine, protonated 1A'Cs
923 CH2Br bromomethyl radical 2A'Cs
924 CH2Br bromomethyl radical   
925 CH2F fluoromethyl radical 2ACs
926 CH2F+ fluoromethyl cation   
927 CH2Cl+ chloromethyl cation   
928 CH2Cl chloromethyl radical 2A'Cs
929 CH2Cl chloromethyl radical 2B1C2v
930 NH2F monofluoroamine 1A'Cs
931 NH2Cl chloramine 1A'Cs
932 H2F2 Hydrogen fluoride dimer 1AgCs
933 CH3F+ methyl fluoride cation   
934 CD3F methylfluoride-d3 1A1C3v
935 CH3F Methyl fluoride 1A1C3v
936 CD3Cl methyl chloride d3 1A1C3v
937 CH3Cl Methyl chloride 1A1C3v
938 CH3Cl+ Methyl chloride cation   
939 SiH3F monofluorosilane 1A1C3v
940 SiH3Cl chlorosilane 1A1C1
941 CH3Br methyl bromide 1A1C3v
942 GeH3F monofluorogermane   
943 GeH3Cl monochlorogermane   
944 SiH3Br bromosilane 1A1C3v
945 CH3I methyl iodide 1A1C3v
946 SiH3I Silyl Iodide   
947 NH3Cl+ protonated monochloroammonia   
948 CH3ClH+ methyl chloride, protonated   
949 NH4Cl Ammonium chloride   
950 LiNe+ Lithium Neon cation   
951 Ne2 Neon diatomic 1ΣgD∞h
952 Ne2+ Neon diatomic cation 2ΣuD∞h
953 Ar2 Argon diatomic 1SgD∞h
954 Ar2+ Argon diatomic cation 2ΣuD∞h
955 Li3 Lithium trimer 2B2C2v
956 Li3+ Lithium trimer cation 1A1'D3h
957 C3 carbon trimer 1ΣgD∞h
958 C3 carbon trimer 1A1C2v
959 C3+ carbon trimer cation 2ΣuD∞h
960 SiC2 Silicon dicarbide   
961 C3H3 cyclopropenyl radical 2A'Cs
962 C3H3 Propargyl radical 2B1Cs
963 C3H3- Propargyl anion 1A'Cs
964 C3H3+ cyclopropenyl cation 1A1D3h
965 C3H3+ Propargyl cation 1A1C2v
966 C3H4 cyclopropene 1A1C2v
967 CH2CCH2 allene 1A1D2d
968 CH3CCH propyne 1A'C3v
969 C3H5 Allyl radical 2A2C2v
970 C3H5+ Allyl cation 1A1C2v
971 CH3CHCH 1-propenyl radical 2A'Cs
972 Zn(CH3)2 dimethyl zinc 1A1'D3h
973 Zn(CH3)2 dimethyl zinc 1A1GD3d
974 C3H6 Cyclopropane 1A1'D3h
975 CH2CHCH3 Propene 1A'Cs
976 C3H7 n-Propyl radical 2A"C1
977 C3H7+ cyclopropane, protonated   
978 CH3CHCH3 Isopropyl radical 2AC2
979 CH3CHCH3+ Isopropyl cation 1AC2
980 C3H8 Propane 1A1C2v
981 SiH2(CH3)2 dimethylsilane 1A1C2v
982 Si3H8 trisilane   
983 LiCN lithium cyanide 1ΣC*V LiCN
984 LiCN lithium cyanide 1A'Cs
985 LiCN lithium cyanide 1ΣC*V LiNC
986 NaCN Sodium Cyanide 1ΣC∞v
987 NaCN Sodium Cyanide 1ACs
988 NaCN Sodium Cyanide 1ΣC∞v
989 KCN Potassium cyanide 1ΣC∞v
990 KCN Potassium cyanide 1ΣC∞v
991 KCN Potassium cyanide 1A'Cs
992 ZnCN Zinc monocyanide 2ΣC∞v
993 ZnNC Zinc isocyanide 2ΣC∞v
994 AlCN Aluminum monocyanide   
995 AlNC Aluminum isocyanide   
996 CN2 3H-Diazirin-3-ylidene 1A1C2v
997 CNN Diazocarbene   
998 NCN Cyanoimidogen 3ΣgD∞h
999 NCN Cyanoimidogen 1ΣgD∞h
1000 N3 azide radical 2ΠgD∞h
1001 N3- azide anion 1ΣGD∞h
1002 N3+ azide cation 3ΣgD∞h
1003 N3+ azide cation 3ΣC∞v
1004 HCCN cyanomethylene 3A"Cs
1005 HCCN cyanomethylene 3ΣC∞v
1006 HCCN cyanomethylene   
1007 HN3 hydrogen azide 1A'Cs
1008 HN3+ Hydrazoic acid cation   
1009 HNCNH diiminomethane 1AC2
1010 CH2N2 diazirine 1A1C2v
1011 CH2NN diazomethane 1A1C2v
1012 NH2CN cyanamide 1A1C2v
1013 HNNNH+ 1,2-Triazadienium   
1014 NH2NN+ hydrazoic acid, protonated   
1015 CH3CN Acetonitrile 1A1C3v
1016 CH3CN- acetonitrile anion 2EC3v
1017 CH3CN- acetonitrile anion 2A'Cs
1018 CH3CN+ Acetonitrile cation 2EC3v
1019 CH3CN+ Acetonitrile cation 2A"Cs
1020 CH3NC methyl isocyanide 1A1C3v
1021 CHNCH2 2H-Azirine   
1022 CHNHCH 1H-Azirine   
1023 H2CCNH Ethenimine   
1024 H2CNCH methyleneaminomethylene   
1025 HCCNH2 Ethynamine   
1026 HCNCH2+ 2H-Azirine cation   
1027 HNCNH2+ diiminomethane, protonated 1A'Cs
1028 NCNH3+ Cyanamide, protonated 1A1C3v
1029 NH2CNH+ cyanamide, cn protonated   
1030 NH3CN+ cyanamide, amine protonated   
1031 CH2CHNH vinylazine 2A"CS cis
1032 CH2CHNH vinylazine 2A"CS trans
1033 CH3CHN methylmethaniminyl radical 2A'Cs
1034 NHCHNH2 aminomethanimine 1AC1
1035 C2H5N Aziridine 1A'C1
1036 CH2CHNH2 aminoethene 1AC1
1037 CH2NCH3 N-methylmethanimine 1A'Cs
1038 CH3CHNH ethanimine 1A'CS NH up
1039 CH3CHNH ethanimine 1A'CS NH down
1040 C2H5NH+ Protonated Aziridine 1A1C2v
1041 C2H6N+ aziridine, protonated 1A1C2v
1042 NH2CH2NH2 diaminomethane 1A1C2v
1043 CH3CH2NH2 Ethylamine 1A'Cs
1044 CH3CH2NH2 Ethylamine   
1045 CH3NHCH3 Dimethylamine 1A'Cs
1046 CH3PHCH3 dimethylphosphine 1A'Cs
1047 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1048 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1049 Li2O dilithium oxide 1ΣgD∞h
1050 Li2O+ dilithium oxide cation 2ΠD∞h
1051 Li2S dilithium sulfide 1ΣGD∞h
1052 Li2S dilithium sulfide 1A1C2v
1053 Na2O disodium monoxide 1ΣgLinear
1054 Na2O disodium monoxide 1A1C2v
1055 Na2S Sodium sulfide   
1056 Na2S Sodium sulfide   
1057 LiO2 Lithium dioxide   
1058 NaO2 Sodium superoxide   
1059 CCO Dicarbon monoxide 3ΣC∞v
1060 CCO Dicarbon monoxide 1ΠC∞v
1061 CNO- fulminate 1ΣC∞v
1062 NCO isocyanato radical 2ΠC∞v
1063 NCO- cyanate 1ΣC∞v
1064 SCN thiocyanato radical 2ΠC∞v
1065 SCN- thiocyanide anion 1ΣC∞v
1066 BO2 Boron dioxide 2A'D∞h
1067 BO2- Boron dioxide anion 1ΣgD∞h
1068 BO2+ Boron dioxide cation 3ΣgD∞h
1069 N2O Nitrous oxide 1ΣC∞v
1070 N2O- Nitrous oxide anion 2A'Cs
1071 N2O+ Nitrous oxide cation 2ΠC∞v
1072 NNS Nitrogen sulfide 1ΣC∞v
1073 PPO Phosphorus oxide phosphide 1ΣC∞v
1074 CO2 Carbon dioxide 1ΣgD∞h
1075 CO2- Carbon dioxide anion 2A1C2v
1076 CO2+ Carbon dioxide cation 2ΠgD∞h
1077 CO2+ Carbon dioxide cation 2ΠC∞v
1078 OCS Carbonyl sulfide 1ΣC∞v
1079 OCS+ Carbonyl sulfide cation 2ΠC∞v
1080 SiO2 silicon dioxide 1ΣgD∞h
1081 CS2 Carbon disulfide 1ΣgD∞h
1082 CS2- Carbon disulfide anion 2A1C2v
1083 CS2+ Carbon disulfide cation 2ΠD∞h
1084 TiO2 Titanium dioxide 1A1C2v
1085 SiS2 Silicon disulfide 1ΣGD∞h
1086 GeO2 Germanium dioxide 1ΣgD∞h
1087 OCSe Carbonyl selenide 1ΣC∞v
1088 SCSe Carbon sulfide selenide   
1089 GeS2 Germanium disulfide 1ΣGD∞h
1090 CSe2 Carbon diselenide 1A1D∞h
1091 SCTe Carbon sulfide Telluride   
1092 NO2 Nitrogen dioxide 2A1C2v
1093 NO2- Nitrogen dioxide anion 1A1C2v
1094 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1095 NSO sulfinyl amidogen   
1096 PO2 Phosphorus dioxide 2A1C2v
1097 PO2- Phosphorus dioxide anion 1A1C2v
1098 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1099 SNO Nitrogen oxide sulfide   
1100 AsO2 Aresenic dioxide 2A1C2v
1101 O3 Ozone 1A1Cs
1102 O3- Ozone anion 2B1C2v
1103 O3+ Ozone cation 2A1C2v
1104 SO2 Sulfur dioxide 1A1C2v
1105 SO2- Sulfur dioxide anion 2B1C2v
1106 SO2+ Sulfur dioxide cation 2A1C2v
1107 SSO Disulfur monoxide 1A'Cs
1108 S3 Sulfur trimer 1A1C2v
1109 S3 Sulfur trimer   
1110 S3- Sulfur trimer anion 2B1C2v
1111 S3+ Sulfur trimer cation 2B2C2v
1112 SeO2 Selenium dioxide 1A1C2v
1113 SeO2+ Selenium dioxide cation 2A1C2v
1114 TeO2 Tellurium Dioxide   
1115 HCCO ketenyl radical 2ΠC∞v
1116 HCCO ketenyl radical 2A"Cs
1117 HCNO fulminic acid 1ΣC∞v
1118 HCNO fulminic acid 1A'Cs
1119 HNCO Isocyanic acid 1A'Cs
1120 HOCN cyanic acid 1A'Cs
1121 HNCS Isothiocyanic acid   
1122 HNCS Isothiocyanic acid   
1123 HSCN thiocyanic acid 1A'Cs
1124 HCO2- formate anion 1A1C2v
1125 HNNO+ Nitrous oxide, N-protonated 1ΣC∞v
1126 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1127 HCOO formate neutral radical 2A'Cs
1128 HOCO Hydrocarboxyl radical 1A'cis
1129 HOCO Hydrocarboxyl radical 1A'trans
1130 HOCO+ Hydrocarboxyl cation 1A'Cs
1131 HNO2 Nitrous acid 1A'Cs
1132 O3H+ protonated ozone 1A'Cs
1133 O3H+ protonated ozone   
1134 SO2H+ protonated sulfur dioxide 1A'Cs
1135 C2H2O Oxirene 1A1C2v
1136 CH2CO Ketene 1A1C2v
1137 CH2CO+ Ketene cation 2B1C2v
1138 HCCOH ethynol 1A'Cs
1139 CH2CS Thioketene   
1140 Be(OH)2 Beryllium hydroxide   
1141 Be(OH)2 Beryllium hydroxide   
1142 Be(OH)2 Beryllium hydroxide   
1143 Mg(OH)2 Magnesium dihydroxide 1AC2
1144 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1145 NH2NO Nitrosamide 1AC1
1146 CH2O2 Dioxirane 1A1C2v
1147 H2COO Dioxymethyl radical 2A'Cs
1148 H2COO+ dioxymethyl cation 2A'Cs
1149 HCOOH Formic acid 1A'Cs
1150 HCOOH Formic acid   
1151 H2O3 Hydrogen trioxide 1AC2
1152 HSSSH trisulfane 1AC2
1153 HSSSH trisulfane 1A'Cs
1154 NaOCH3 Sodium methoxide 1A1C3v
1155 CH2BOH hydroxy(methylene)borane 1A'Cs
1156 BH3CO Borane carbonyl 1A1C3v
1157 CH3BO Borane, methyloxo- 1A1C3v
1158 CH2CHO Vinyloxy radical 2A"Cs
1159 CH2COH+ ketene, protonated   
1160 CH3CO Acetyl radical 2A'Cs
1161 CH3CO+ acetyl cation 1A1C3v
1162 CH2NOH formaldoxime 1A'Cs
1163 CH3NO nitrosomethane 1A'Cs
1164 CHONH2 formamide 1A'Planar
1165 CHONH2 formamide 1ANon-Planar
1166 CNOH3 1,2-oxaziridine 1AC1
1167 HOCHNH hydroxymethylimine 1A'CS H all up
1168 HOCHNH hydroxymethylimine 1A'CS OH down
1169 HOCHNH hydroxymethylimine 1A'CS CH up
1170 CHSNH2 thioformamide   
1171 NHCHSH Methanimidothioic acid   
1172 CH2OOH CH2OOH radical 2AC1
1173 CH3OO methylperoxy radical 2A"Cs
1174 CH3OO- methylperoxy anion 1A'Cs
1175 CH3OO+ methylperoxy cation 1A'Cs
1176 C2H4O Ethylene oxide 1A1C2v
1177 C2H4O+ ethylene oxide cation   
1178 CH2CHOH ethenol 1A'Cs
1179 CH3CHO Acetaldehyde 1A'Cs
1180 CH3CHO+ acetaldehyde cation   
1181 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1182 C2H4S Thiirane 1A1C2v
1183 CH2CHSH Ethenethiol   
1184 CH3CHS Thioacetaldehyde 1A'C1
1185 H2CONH2+ protonated formamide 1A'Cs
1186 NH2CHOH+ Formamide, O-protonated   
1187 CH2(OH)2 methanediol 1AC2
1188 CH3OOH Methyl peroxide 1AC1
1189 CH3SSH Hydrogen methyl disulfide   
1190 HSCH2SH Methanedithiol   
1191 C2H4OH+ ethylene oxide, protonated 1A'Cs
1192 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1193 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1194 CH3CH2O Ethoxy radical 2A'Cs
1195 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1196 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1197 CH3OCH2 methoxymethyl radical 2AC1
1198 NH2CH2OH aminomethanol   
1199 CH3CH2OH Ethanol 1A'Cs
1200 CH3OCH3 Dimethyl ether 1A1C2v
1201 CH3CH2SH ethanethiol 1A'Cs
1202 CH3CH2SH ethanethiol 1AC1
1203 CH3SCH3 Dimethyl sulfide 1A1C2v
1204 CH3SCH3+ dimethyl sulfide cation   
1205 CH3SeCH3 dimethylselenide 1A1C2v
1206 CuF2 Copper difluoride 2ΠgD∞h
1207 ZnF2 Zinc difluoride 1ΣGD∞h
1208 CNF iso cyanogen fluoride 1ΣC∞v
1209 FCN Cyanogen fluoride 1ΣC∞v
1210 ClCN chlorocyanogen 1ΣC∞v
1211 BrCN Cyanogen bromide 1ΣC∞v
1212 ICN Cyanogen iodide 1ΣC∞v
1213 FBO Boron monofluoride monoxide   
1214 BeF2 Beryllium fluoride 1ΣgD∞h
1215 MgF2 Magnesium fluoride 1ΣgD∞h
1216 BeCl2 Beryllium chloride 1ΣgD∞h
1217 MgCl2 Magnesium dichloride 1ΣgC2v
1218 CaCl2 Calcium Chloride 1ΣgD∞h
1219 BeBr2 Beryllium bromide   
1220 CaBr2 Calcium dibromide   
1221 CaF2 Calcium difluoride 1ΣgC2v
1222 FCO Carbonyl fluoride 2A'Cs
1223 FCO+ Carbonyl fluoride cation 1ΣC∞v
1224 ClCO carbonyl monochloride 2ΣC∞v
1225 BF2 Boron difluoride radical 2A1C2v
1226 FNO Nitrosyl fluoride 1A'Cs
1227 ClNO Nitrosyl chloride 1A'Cs
1228 FNS Thionitrosyl fluoride 1A'Cs
1229 FSN Thiazyl fluoride 1A'Cs
1230 OPCl Phosphorus oxychloride   
1231 BrNO Nitrosyl bromide 1A'Cs
1232 INO Nitrosyl iodide 1A'Cs
1233 CF2 Difluoromethylene 1A1D∞h
1234 CF2 Difluoromethylene 3B1C2v
1235 CF2- Difluoromethylene anion 2B1C2v
1236 CF2+ Difluoromethylene cation 2A1C2v
1237 CFCl chlorofluoromethylene 1A'Cs
1238 SiF2 Silicon difluoride 1A1C2v
1239 SiF2 Silicon difluoride 3B1C2v
1240 SiF2+ Silicon difluoride cation 2A1C2v
1241 CCl2 dichloromethylene 1A1C2v
1242 CCl2- dichloromethylene anion 2B1C2v
1243 CCl2+ dichloromethylene cation 2A1C2v
1244 SiCl2 Dichlorosilylene 1A1C2v
1245 GeF2 Germanium difluoride 1A1C2v
1246 GeCl2 Germanium dichloride 1A1C2v
1247 CBr2 dibromomethylene 1A1C2v
1248 CBr2 dibromomethylene 3B1C2v
1249 FOO Dioxygen monofluoride radical 2A"Cs
1250 FOO+ Fluorine dioxide cation   
1251 ClOO chloroperoxy radical 2A"Cs
1252 ClOO+ chloroperoxy cation 1A'Cs
1253 OClO Chlorine dioxide 2B1D∞h
1254 OClO- Chlorine dioxide anion 1A'Cs
1255 OClO+ Chlorine dioxide cation 1A1C2v
1256 ClSO Sulfur chloride oxide 2A"Cs
1257 ClS2 Sulfur chloride 2A"Cs
1258 BrOO Bromine dioxide   
1259 OBrO Bromine dioxide radical 2B1C2v
1260 NF2 Difluoroamino radical 2B1C2v
1261 NF2+ Difluoroamino cation 1A1C2v
1262 PF2 Phosphorus difluoride   
1263 PF2+ Phosphorus difluoride cation   
1264 FClO chlorosyl fluoride 1A'Cs
1265 F2O Difluorine monoxide 1A1C2v
1266 ClOF Chlorine hypofluorite 1A'Cs
1267 SF2 sulfur difluoride 1A1C2v
1268 SF2- sulfur difluoride anion 2A'Cs
1269 SF2- sulfur difluoride anion 2ΠD∞h
1270 SF2+ sulfur difluoride cation 2B1C2v
1271 Cl2O Dichlorine monoxide 1A1C2v
1272 SCl2 Sulfur dichloride 1A1C2v
1273 SeF2 Selenium difluoride   
1274 BrOCl Bromine hypochlorite 1A'Cs
1275 SeCl2 Selenium Dichloride   
1276 SBr2 Sulfur dibromide   
1277 SeBr2 Selenium dibromide   
1278 BrOBr Bromine oxide 1A1C2v
1279 F3- trifluoride anion 1ΣgD∞h
1280 F3- trifluoride anion 1ΣC∞v
1281 Cl3- trichloride anion 1ΣgD∞h
1282 Br3- tribromide anion   
1283 I3- triiodide   
1284 SFCl Sulfur chloride fluoride   
1285 HCCF Fluoroacetylene 1ΣC∞v
1286 HCCF+ fluoroacetylene cation 2ΠC∞v
1287 HCCCl Chloroacetylene 1ΣC∞v
1288 HCCBr bromoacetylene 1ΣC∞v
1289 HFCO formyl fluoride 1A'Cs
1290 HFCO+ formyl fluoride cation 2A'Cs
1291 COHCl Formyl chloride 1A'Cs
1292 COHBr Formyl bromide 1A'Cs
1293 BHF2 Difluoroborane 1A1C2v
1294 BHCl2 Borane, dichloro- 1A1C2v
1295 CHCl2 dichloromethyl radical 2B1C2v
1296 CHCl2 dichloromethyl radical 2A'Cs
1297 CHF2 difluoromethyl radical 2ACs
1298 CHF2+ difluoromethyl cation   
1299 CHFCl Chlorofluoromethyl radical   
1300 CHFCl+ Chlorofluoromethyl cation   
1301 CHCl2+ dichloromethyl cation   
1302 CHBr2 dibromomethyl radical   
1303 HOClO Chlorous acid 1AC1
1304 HOClO Chlorous acid 1A'Cs
1305 NHF2 difluoramine   
1306 NHCl2 dichloroamine   
1307 CH2F2 Methane, difluoro- 1A1C2v
1308 CH2FCl fluorochloromethane 1A'Cs
1309 SiH2F2 difluorosilane   
1310 CH2Cl2 Methylene chloride 1A1C2v
1311 CH2BrF Methane, bromofluoro- 1A'Cs
1312 CH2BrCl Methane, bromochloro- 1A'Cs
1313 CH2FI fluoroiodomethane   
1314 CH2Br2 dibromomethane 1A1C2v
1315 CH2ClI chloroiodomethane   
1316 CH2BrI bromoiodomethane   
1317 CH2I2 Diiodomethane   
1318 SiH2Cl2 dichlorosilane 1A1C2v
1319 CH3MgBr Methyl Magnesium Bromide   
1320 CH2CHF Ethene, fluoro- 1A'Cs
1321 C2H3Cl Ethene, chloro- 1A'Cs
1322 C2H3Br vinyl bromide 1A'Cs
1323 C2H3I Vinyl iodide   
1324 CH2FOH fluoromethanol   
1325 CH3OCl methyl hypochlorite 1A'Cs
1326 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1327 CHClCH3 1-chloroethyl radical 2AC1
1328 C2H5F fluoroethane 1A'Cs
1329 CH3CH2Cl Ethyl chloride 1A'Cs
1330 C2H5Br Ethyl bromide 1A'Cs
1331 KrF2 Krypton difluoride 1ΣGD∞h
1332 XeF2 Xenon difluoride   
1333 B4H10 Tetraborane(10) 1A1C2v
1334 C4 Carbon tetramer 3ΣgD∞h
1335 C4 Carbon tetramer   
1336 C4+ Carbon tetramer cation 2ΠgD∞h
1337 C4H2 Diacetylene 1ΣgD∞h
1338 C4H2+ diacetlyene cation 2ΠgD∞h
1339 C2H3CCH 1-Buten-3-yne 1A'C1
1340 C4H4 cyclobutadiene 1AgD2h
1341 C4H4 Tetrahedrane   
1342 H2CCCCH2 Butatriene 1AgD2h
1343 C4H6 1-Methylcyclopropene 1AC1
1344 C4H6 Cyclobutene 1A1C2v
1345 C4H6 Methylenecyclopropane 1A1C2v
1346 CH2CCHCH3 1,2-Butadiene 1A'C1
1347 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1348 CH2CHCHCH2 1,3-Butadiene 1AC2
1349 CH3CCCH3 2-Butyne 1A1'D3h
1350 CHCCH2CH3 1-Butyne 1A'Cs
1351 CH3CHCHCH2 methylallyl radical 2A"Cs
1352 C4H8 methylcyclopropane 1A'Cs
1353 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1354 CH2CHCH2CH3 1-Butene 1AC1
1355 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1356 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1357 Al(CH3)3 trimethyl aluminum 1A'C3h
1358 C(CH3)3 Tert-butyl radical 2A"C3v
1359 CH2CH(CH3)2 Isobutyl radical 2A'C1
1360 CH3CHCH2CH3 2-Butyl radical 1AC1
1361 CH3CH(CH3)CH3 Isobutane 1A1C3v
1362 CH3CH2CH2CH3 Butane 1AgAnti
1363 CH3CH2CH2CH3 Butane 1AGauche
1364 Li3N trilithium nitride 1A'D3h
1365 Li3N trilithium nitride 1A1C3v
1366 C2N2 Cyanogen 1ΣgD∞h
1367 C2N2+ Cyanogen cation 2ΠgD∞h
1368 P4 Phosphorus tetramer 1A1Td
1369 As4 Arsenic tetramer 1A1Td
1370 HCCCN Cyanoacetylene 1ΣC∞v
1371 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1372 H2CNCN cyanamide, methylene   
1373 HNCCNH Ethenediimine   
1374 C3H3N acrylonitrile 1A'Cs
1375 C3H3N+ acrylonitrile cation 2A"Cs
1376 CH3N3 methyl azide 1A'Cs
1377 NH2CCNH2 Diaminoacetylene 1AC2
1378 NH2CCNH2 Diaminoacetylene 1A1D2d
1379 NH2CH2CN Aminoacetonitrile 1A'Cs
1380 CH3NHN2+ methyl azide, protonated 1AC1
1381 C2H5CN ethyl cyanide 1A'Cs
1382 CH5N3 Guanidine 1AC1
1383 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1384 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1385 H2NCHCHNH2 diaminoethylene   
1386 CH6N3+ guanidinium 1A1'D3h
1387 CH6N3+ guanidinium 1A1D3
1388 C3H7N Cyclopropylamine 1A'C1
1389 CH7N3 triaminomethane   
1390 C4H8 cyclobutane 1A1D2d
1391 C2H8N2 Ethylenediamine 1AgC2h
1392 CH3NHNHCH3 dimethyl hydrazine 1AC2
1393 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1394 N(CH3)3 Trimethylamine 1A1C3v
1395 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1396 P(CH3)3 trimethylphosphine 1A1C3v
1397 N(SiH3)3 trisilylamine   
1398 As(CH3)3 trimethyl arsine 1A1C3v
1399 (CH3)3NH+ protonated trimethyl amine   
1400 C3H7NH3+ n-propylamine, protonated 1A'Cs
1401 Na2O2 disodium dioxide   
1402 K2O2 dipotassium dioxide   
1403 C3O Tricarbon monoxide 1ΣC∞v
1404 B2O2 Diboron dioxide 1ΣgD∞h
1405 ONNO NO dimer 1Agtrans C2H
1406 ONNO NO dimer 1A1cis C2V
1407 S2N2 Disulfur dinitride 1AGD2h
1408 CO3-- carbonate 1A1'D3h
1409 CS3-- Carbonotrithioate   
1410 NO3 Nitrogen trioxide 2B2one long, two short
1411 NO3- nitrate anion 1A1'D3h
1412 NO3+ nitrogen trioxide cation 1A1C2v
1413 NO3+ nitrogen trioxide cation 1A1'D3h
1414 SO3 Sulfur trioxide 1A1'D3h
1415 SO3- Sulfur trioxide anion 2A1pyramidal
1416 SO3- Sulfur trioxide anion 2A2"planar
1417 SO3-- Sulfate dianion   
1418 SO3+ Sulfur trioxide cation 2A2'D3h
1419 SeO3 selenium trioxide 1A1'D3h
1420 S4 Sulfur tetramer   
1421 S4 Sulfur tetramer   
1422 S4 Sulfur tetramer   
1423 TeO3 Tellurium trioxide   
1424 HCO3- bicarbonate anion   
1425 HNO3 Nitric acid 1A'Cs
1426 HSO3 Hydroxysulfonyl radical 2AC1
1427 NH2NO2 nitramide 1A'Cs
1428 C3H2O Propadienal   
1429 C3H2O Propadienal   
1430 C2H2O2 Ethanedial 1AgC2h
1431 H2CO3 Carbonic acid 1A1C2v
1432 H2NO3+ Nitric Acid, Protonated 1A1C2v
1433 H2SO3 Sulfurous acid 1A'Cs
1434 C2H3NO Nitrosoethylene   
1435 CH3NCO methylisocyante   
1436 HOCH2CN cyanomethanol   
1437 CH3COO- acetate anion 1A'eclipsed
1438 CH3NO2 Methane, nitro- 1A'Cs
1439 CH3ONO Methyl nitrite 1A'C1
1440 NH2COOH Carbamic acid 1A'Cs
1441 NH2COOH Carbamic acid 1AC1
1442 H3BO3 Boric acid 1A'C3h
1443 H3AlO3 Aluminum hydroxide   
1444 H3CO3+ carbonic acid, protonated 1A'C3h
1445 C3H4O allenol 1A'Cs
1446 C3H4O Cyclopropanone 1A1C2v
1447 CH2CHCHO Acrolein 1A'Cs
1448 CH2CHCHO Acrolein   
1449 NH2CONH2 Urea 1AC2
1450 NH2CONH2 Urea 1A'Cs
1451 NH2CONH2 Urea 1A1C2v
1452 NH2CSNH2 Thiourea 1AC2
1453 C2H4O2 1,3-dioxetane 1AgD2h
1454 CH3COOH Acetic acid 1A'Cs
1455 CH3OCHO methyl formate 1A'Cs
1456 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1457 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1458 NH3COOH+ protonated Carbamic acid 1A'Cs
1459 CH3COCH2 Acetonyl radical 2A"Cs
1460 CH2C(OH)NH2 1-amino vinyl alchohol   
1461 CH3C(OH)=NH Ethaninidic acid   
1462 CH3CHNOH Acetaldoxime 1A'CS trans
1463 CH3CHNOH Acetaldoxime 1A'CS cis
1464 CH3CONH2 Acetamide 1A'C1
1465 HCONHCH3 N-methylformamide 1A'CS cis
1466 HCONHCH3 N-methylformamide 1A'CS trans
1467 CH3CSNH2 Ethanethioamide   
1468 CH5N2O+ urea, N-protonated 1A'Cs
1469 H2NCOHNH2+ urea, protonated 1A'Cs
1470 C2H5OO ethylperoxy radical 2A'Cs
1471 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1472 C3H5OH Cyclopropanol 1AC1
1473 C3H6O 2-Propen-1-ol 1AC1
1474 C3H6O Acetone enol 1A'Cs
1475 C3H6O Oxetane 1A1C2v
1476 C3H6O Oxetane 1A'Cs
1477 C3H6O Propylene oxide 1AC1
1478 CH3CH2CHO Propanal 1A'Cs
1479 CH3COCH3 Acetone 1A1C2v
1480 CH3COCH3- acetone anion 2A'Cs
1481 C3H6S Thietane 1A'Cs
1482 C3H6S Thiirane, methyl- 1AC1
1483 CH3CSCH3 Thioacetone 1A1C2v
1484 C2H6O2 1,2-Ethanediol 1AgC2h
1485 CH3OOCH3 dimethylperoxide 1AgC2h
1486 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1487 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1488 CH3SSCH3 Disulfide, dimethyl 1AC2
1489 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1490 C3H7OH 1-Propanol 1A'Cs
1491 C3H7OH 1-Propanol   
1492 CH3CHOHCH3 Isopropyl alcohol 1AC1
1493 CH3OC2H5 Ethane, methoxy- 1A'Cs
1494 C3H7SH 1-Propanethiol 1A'Cs
1495 CH3CHSHCH3 2-Propanethiol 1A'Cs
1496 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1497 Li2F2 Lithium fluoride dimer   
1498 Na2Cl2 Disodium dichloride 1AgC2h
1499 C2F2 difluoroacetylene 1ΣgD∞h
1500 C2Cl2 dichloroacetylene 1ΣgC2h
1501 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1502 FNO2 Nitryl fluoride 1A1C2v
1503 FONO Nitrosyl hypofluorite 1A'CS cis
1504 ClNO2 Nitryl chloride 1A1C2v
1505 ClONO chlorine nitrite 1A'CS cis
1506 BrONO Bromine nitrite 1A'CS trans
1507 N2F2 (Z)-Difluorodiazene 1A1C2v
1508 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1509 CF2O Carbonic difluoride 1A1C2v
1510 CF2O+ Carbonic difluoride cation   
1511 COFCl Carbonic chloride fluoride 1A'Cs
1512 CCl2O Phosgene 1A1C2v
1513 Cl2CS Thiophosgene 1A1C2v
1514 COBr2 Carbonic dibromide 1A1C2v
1515 BF3 Borane, trifluoro- 1A'D3h
1516 BF3- Borane, trifluoro- anion 2A1D3h
1517 BF3- Borane, trifluoro- anion 2A1C3v
1518 BF3+ boron trifluoride cation 2A2'D3h
1519 BF3+ boron trifluoride cation 2B2C2v
1520 BF3+ boron trifluoride cation   
1521 AlF3 Aluminum trifluoride 1A1'D3h
1522 BClF2 Chlorodifluoroborane   
1523 AlF2Cl Aluminum chloride difluoride 1A1C2v
1524 ScF3 Scandium trifluoride 1A1'D3h
1525 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1526 BCl3 Borane, trichloro- 1A1'D3h
1527 BCl3+ Boron Trichloride cation   
1528 GaF3 Gallium trifluoride 1A1'D3h
1529 AlCl3 Aluminum trichloride 1A1'D3h
1530 GaCl3 Gallium trichloride 1A1'D3h
1531 BBr3 Boron tribromide 1A1'D3h
1532 ClO3- chlorate anion 1A1C3v
1533 CF3 Trifluoromethyl radical 2A1C3v
1534 CF3- Trifluoromethyl anion 1A1C3v
1535 CF3+ Trifluoromethyl cation 1A1'D3h
1536 CF2Cl difluorochloromethyl radical   
1537 SiF3 Silicon trifluoride radical 2A1C3v
1538 SiF3+ Silicon trifluoride cation 1A1'D3h
1539 CFCl2 dichlorofluoromethyl radical   
1540 CCl3 Trichloromethyl radical 2A1C3
1541 CCl3- Trichloromethyl anion 1A1C3v
1542 CCl3+ Trichloromethyl cation 1A1'D3h
1543 SiCl3 trichlorosilyl radical 2A1C3v
1544 SiCl3+ trichlorosilyl cation 1A1'D3h
1545 CBr3 tribromomethyl radical   
1546 FOOF Perfluoroperoxide 1AC2
1547 ClO2F Chloryl fluoride 1A'Cs
1548 F2SO Thionyl Fluoride 1A'Cs
1549 ClOOCl Dichlorine dioxide 1AC2
1550 FSSF Difluorodisulfane 1AC2
1551 S2F2 Thio-thionyl fluoride 1A'Cs
1552 SOCl2 thionyl chloride 1A'Cs
1553 SSCl2 Thiothionyl chloride   
1554 SeOCl2 selenium oxychloride 1A'Cs
1555 NF3 Nitrogen trifluoride 1A1C3v
1556 NF3- Nitrogen trifluoride anion 2A1C3v
1557 NF3- Nitrogen trifluoride anion 2ACs
1558 NF3+ Nitrogen trifluoride cation 2A1C3v
1559 PF3 Phosphorus trifluoride 1A1C3v
1560 NCl3 nitrogen trichloride 1A1C3v
1561 AsF3 Arsenic trifluoride 1A1C3v
1562 PCl3 Phosphorus trichloride 1A1C3v
1563 SbF3 Antimony Trifluoride   
1564 AsCl3 Arsenous trichloride 1A1C3v
1565 SbCl3 Antimony Trichloride   
1566 NBr3 Nitrogen Tribromide 1A1C3v
1567 PBr3 Phosphorus tribromide 1A1C3v
1568 NI3 Nitrogen triiodide   
1569 PI3 Phosphorus triiodide   
1570 ClSSCl Disulfur dichloride 1AC2
1571 SF3 Sulfur trifluoride 2A'Cs
1572 ClF3 Chlorine trifluoride 1A1'D3h
1573 ClF3 Chlorine trifluoride 1A1C2v
1574 BrF3 Bromine trifluoride 1A1C2v
1575 IF3 iodone trifluoride   
1576 HClO3 Chloric Acid 1A'Cs
1577 HClO3 Chloric Acid 1AC1
1578 CHF3 Methane, trifluoro- 1A1C3v
1579 CHF2Cl difluorochloromethane 1A'Cs
1580 SiHF3 trifluorosilane   
1581 CHFCl2 fluorodichloromethane 1A'Cs
1582 CDCl3 trichloromethane-d 1A1C3v
1583 CHCl3 Chloroform 1A1C3v
1584 CHBrF2 Methane, bromodifluoro- 1A'Cs
1585 SiHCl3 Trichlorosilane 1A1C3v
1586 CHFClBr fluorochlorobromomethane 1AC1
1587 CHBrCl2 Methane, bromodichloro- 1A'Cs
1588 CHF2I difluoroiodomethane   
1589 CHBr2F dibromofluoromethane   
1590 CHFClI fluorochloroiodomethane   
1591 CHClBr2 Methane, dibromochloro- 1A'Cs
1592 CHBr3 bromoform 1A1C3v
1593 NF3H+ protonated nitrogen trifluoride 1A1C3v
1594 AsF3H+ Arsenic trifluoride, protonated   
1595 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1596 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1597 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1598 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1599 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1600 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1601 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1602 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1603 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1604 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1605 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1606 CH3COF Acetyl fluoride 1A'NULL
1607 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1608 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1609 CH3COCl Acetyl Chloride 1A'Cs
1610 C2H4F2 1,2-difluoroethane 1AgC2H anti
1611 C2H4F2 1,2-difluoroethane 1AC2 gauche
1612 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1613 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1614 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1615 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1616 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1617 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1618 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1619 CH2BrCH2Cl 1-bromo-2-chloroethane   
1620 CH2BrCH2Cl 1-bromo-2-chloroethane   
1621 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1622 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1623 CH2CHCH2F Allyl Fluoride   
1624 CH2CHCH2F Allyl Fluoride   
1625 CH3CHCHF trans-1-Fluoro-1-propene   
1626 C3H5Cl 1-Propene, 3-chloro- 1AC1
1627 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1628 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1629 CH2FCH2OH 2-fluoroethanol   
1630 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1631 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1632 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1633 CH2FCH2CH3 1-Fluoropropane   
1634 CH3CHFCH3 2-Fluoropropane 1A'Cs
1635 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1636 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1637 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1638 CH3CH2CH2Br n-propyl bromide 1A'Cs
1639 CH3CHBrCH3 i-propyl bromide 1A'Cs
1640 B5H9 pentaborane9   
1641 C5H4 pentatetraene   
1642 C5H5 cyclopentadienyl radical 2B1C2v
1643 C5H5- cylopentadienyl anion 1A1'D5h
1644 C5H6 1,3-Cyclopentadiene 1A1C2v
1645 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1646 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1647 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1648 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1649 C5H6 Cyclopropylacetylene 1A'C1
1650 C5H6 Propellane 1A1D3h
1651 C5H7 cyclopentenyl radical 2A2C2v
1652 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1653 C5H8 1,2-Pentadiene 1A'C1
1654 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1655 C5H8 1,3-Pentadiene, (E)- 1A'C1
1656 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1657 C5H8 1,4-Pentadiene 1AC2
1658 C5H8 1-pentyne 1A'Cs
1659 C5H8 2,3-Pentadiene 1AC1
1660 C5H8 Bicyclo[1.1.1]pentane   
1661 C5H8 Cyclobutane, methylene- 1A'Cs
1662 C5H8 Cyclopentene 1A'Cs
1663 C5H8 Ethenylcyclopropane 1A'Cs
1664 C5H10 1-Butene, 2-methyl- 1AC1
1665 C5H10 2-Butene, 2-methyl- 1A'Cs
1666 C5H10 2-Pentene, (E)- 1A'Cs
1667 C5H10 2-Pentene, (Z)- 1AC1
1668 C5H10 Cyclopentane 1AC1
1669 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1670 CH2CHCH2CH2CH3 1-pentene 1AC1
1671 CH2CHCH2CH2CH3 1-pentene 1AC1
1672 C5H11 2-Methylbut-2-yl radical 1AC1
1673 C5H12 Butane, 2-methyl- 1AC1
1674 C5H12 Pentane 1A1C2v
1675 C5H12 Propane, 2,2-dimethyl- 1A1Td
1676 Si(CH3)4 tetramethylsilane 1A1Td
1677 N2O3 Dinitrogen trioxide 1A'Cs
1678 C3H2N2 Malononitrile 1A1Cs
1679 CH2N4 1H-Tetrazole 1A'Cs
1680 C3H3N2 imidazolyl radical 2B1C2v
1681 C3H3N2- imidizolyl anion 1A1C2v
1682 C4H4N pyrrolide radical 2A2C2v
1683 C4H4N- pyrrolide anion 1A1C2v
1684 C3H4N2 1H-Imidazole 1A'Cs
1685 C3H4N2 1H-Pyrazole 1A'Cs
1686 C3H4N2 2H-Imidazole 1A1C2v
1687 C3H4N2 4H-Imidazole 1A'Cs
1688 C4H5N (E)-2-Butenenitrile 1A'Cs
1689 C4H5N (Z)-2-Butenenitrile 1A'Cs
1690 C4H5N Cyclopropanecarbonitrile 1A'Cs
1691 C4H5N Pyrrole 1A1C2v
1692 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1693 C4H6N+ pyrrole, beta-protonated 1A'Cs
1694 C4H6N+ pyrrole, protonated 1A1C2v
1695 C3H6N2 3-Aminopropionitrile 1A'Cs
1696 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1697 CH3CH2CH2CN Butanenitrile 1A'Cs
1698 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1699 C5H8 Spiropentane 1A1D2d
1700 C4H9N Cyclobutylamine 1A'Cs
1701 C4H9N Pyrrolidine 1A'Cs
1702 C3H10N2 1,2-Diaminopropane 1AC1
1703 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1704 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1705 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1706 NH(C2H5)2 diethylamine 1A'Cs
1707 NC4H12+ tetramethyl ammonium cation 1A1Td
1708 C3O2 Carbon suboxide 1ΣGD∞h
1709 C3O2+ Carbon suboxide cation 2ΠUD∞h
1710 B2O3 diboron trioxide   
1711 B2O3 diboron trioxide   
1712 MgCO3 Magnesium Carbonate 1A1C2v
1713 BeCO3 Beryllium Carbonate 1A1C2v
1714 CaCO3 Calcium Carbonate 1A1C2v
1715 ONONO Nitrosyl nitrite 1A1C2v
1716 PO4--- phosphate 1A1Td
1717 SO4-- sulfate 1A1Td
1718 HOONO2 peroxy nitric acid 1AC1
1719 HSO4- bisulfate anion 1A'Cs
1720 C3H2O2 Propiolic acid 1A'Cs
1721 CHOCOOH oxo acetic acid 1A'Cs
1722 CHOOCHO diformyl ether   
1723 H2SO4 Sulfuric acid 1AC1
1724 H2SeO4 Selenic acid 1AC2
1725 C3H3NO Isoxazole 1A'Cs
1726 C3H3NO Oxazole 1A'Cs
1727 C3H3NS Thiazole   
1728 CH3NO3 Methyl nitrate 1A'Cs
1729 H3PO4 Phosphoric Acid 1AC3
1730 C4H4O Furan 1A1C2
1731 CH3COCCH 3-butyn-2-one 1A'Cs
1732 C4H4S Thiophene 1A1C2v
1733 C4H4Se selenophene   
1734 C3H4O2 β–Propiolactone 1A'Cs
1735 C3H4O2 2-Propenoic acid 1A'Cs
1736 C3H4O2 Methyl glyoxal 1A'Cs
1737 C3H4O2 propanedial 1AC1
1738 C3H4O2 propenalol 1A'Cs
1739 HOCHCCHOH allenediol 1AC2
1740 C2H4O3 1,2,3-trioxolane 1A'Cs
1741 C2H4O3 trioxolane124 1AC2
1742 HOCH2COOH Hydroxyacetic acid 1ACs
1743 CH2CHCONH2 Acrylamide 1ACs
1744 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1745 CH3OCH2CN Methoxyacetonitrile 1AC1
1746 CH5N3S Hydrazinecarbothioamide 1AC1
1747 H2NCH2COOH Glycine 1A'Cs
1748 CH3SO2NH2 methanesulfonamide 1A'Cs
1749 C4H6O cis-2-butenal 1ACs
1750 C4H6O Cyclobutanone 1A1C2v
1751 C4H6O Furan, 2,3-dihydro- 1AC1
1752 C4H6O Furan, 2,5-dihydro- 1A1Cs
1753 CH2CHOCHCH2 Vinyl ether 1A1C2v
1754 CH2CHOCHCH2 Vinyl ether 1AC1
1755 CHOCHCHCH3 2-Butenal 1A'Cs
1756 C4H6S Thiophene, 2,3-dihydro- 1AC1
1757 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1758 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1759 CH2CHSCHCH2 Divinyl sulfide   
1760 C2H6N2O Urea, methyl- 1AC1
1761 C3H6O2 1,3-Dioxolane 1AC2
1762 CH3CH2COOH Propanoic Acid 1A'Cs
1763 CH3COOCH3 methyl acetate 1A'Cs
1764 HCOOC2H5 Ethyl formate 1A'Cs
1765 C2H6O2S Dimethyl sulfone 1A1C2v
1766 CH3SSSCH3 dimethyl trisulfide 1AC2
1767 C3H7NO dimethylformamide 1A'Cs
1768 C3H7NO Propanamide 1A'C1
1769 C2H3OC2H5 Ethene, ethoxy- 1AC1
1770 C4H8O Cyclobutanol 1A'C1
1771 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1772 CH3COCH2CH3 2-Butanone 1A'Cs
1773 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1774 CHOCH2CH2CH3 Butanal 1A'Cs
1775 C4H8S Thiophene, tetrahydro- 1AC1
1776 C3H8O2 1,3-Propanediol 1A1C1
1777 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1778 C3H8O2 Methane, dimethoxy- 1AC2
1779 C3H8O2 Methane, dimethoxy- 1A1C2v
1780 C3H8O2 Propylene glycol 1AC1
1781 C3H8S2 1,3-Propanedithiol 1A1C1
1782 C4H10O 1-Butanol 1A'Cs
1783 C4H10O 1-Propanol, 2-methyl- 1AC1
1784 C4H10O 2-Butanol, (.+/-.)- 1AC1
1785 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1786 C4H10O Ethoxy ethane 1A1C2v
1787 C4H10O Methyl propyl ether 1AC1
1788 C4H10O Propane, 2-methoxy- 1A'Cs
1789 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1790 C2H5SC2H5 Diethyl sulfide 1A1C2v
1791 C4H9SH 1-Butanethiol   
1792 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1793 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1794 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1795 FNO3 Fluorine nitrate 1A'Cs
1796 ClONO2 Chlorine nitrate 1A'Cs
1797 BrONO2 Bromine nitrate 1A'Cs
1798 TiCl4 Titanium tetrachloride 1A1Td
1799 ClO4- perchlorate anion 1A1Td
1800 BF4- tetrafluoroboron anion 1A1Td
1801 ClFO3 Perchloryl fluoride 1A1Cs
1802 SO2F2 Sulfuryl fluoride 1A1C2v
1803 SO2Cl2 Sulfuryl chloride 1A1C2v
1804 F3NO Nitrogen trifluoride oxide 1A1C3v
1805 F3PO Phosphoryl fluoride 1A1C3v
1806 Cl3PO Phosphoryl chloride 1A1C3v
1807 CF4 Carbon tetrafluoride 1A1Td
1808 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1809 SiF4 Silicon tetrafluoride 1A1Td
1810 CF2Cl2 difluorodichloromethane 1A1C2v
1811 TiF4 Titanium tetrafluoride 1A1Td
1812 CFCl3 Trichloromonofluoromethane 1A1C3v
1813 CF3Br Bromotrifluoromethane 1A1C3v
1814 GeF4 Germanium tetrafluoride 1A1Td
1815 CCl4 Carbon tetrachloride 1A1Td
1816 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1817 SiCl4 Silane, tetrachloro- 1A1Td
1818 CBrCl2F bromodichlorofluoromethane   
1819 CBrCl3 Methane, bromotrichloro- 1A1C3v
1820 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1821 GeCl4 Germanium Tetrachloride 1A1Td
1822 CBr2ClF dibromochlorofluoromethane   
1823 CBr2Cl2 dibromodichloromethane 1A1C2v
1824 CCl3I trichloroiodomethane   
1825 CFBr3 fluorotribromomethane 1A1C3v
1826 CFClBrI fluorochlorobromoiodomethane   
1827 CBr3Cl tribromochloromethane 1A1C3v
1828 CF2I2 difluorodiiodomethane   
1829 CBr4 Carbon tetrabromide 1A1Td
1830 CCl2I2 dichlorodiiodomethane   
1831 SiBr4 Silicon tetrabromide 1A1Td
1832 GeBr4 Germanium tetrabromide   
1833 CI4 tetraiodomethane   
1834 SiI4 silicon tetraiodide   
1835 ClOF3 Chlorine trifluoride oxide 1A'Cs
1836 SF4 Sulfur tetrafluoride 1A1C2v
1837 SeF4 Selenium tetrafluoride   
1838 SCl4 Sulfur tetrachloride   
1839 C2HF3 Trifluoroethylene 1A'Cs
1840 C2HF3+ Trifluoroethylene cation 2A"Cs
1841 CHClCCl2 Trichloroethylene 1A'Cs
1842 HClO4 perchloric acid 1ACs
1843 HSO3F Fluorosulfonic acid 1AC1
1844 CF3OH trifluoromethanol 1A'Cs
1845 CH2ClCCCl 1,3-dichloropropyne   
1846 CHCl2CCH 3,3-dichloropropyne   
1847 CHCl2CHO dichloroacetaldehyde 1AC1
1848 CHCl2CHO dichloroacetaldehyde   
1849 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1850 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1851 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1852 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1853 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1854 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1855 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1856 SiCl3CH3 methyltrichlorosilane 1A1C3v
1857 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1858 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1859 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1860 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1861 CH2FCH2CH2F 1,3-difluoropropane   
1862 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1863 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1864 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1865 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1866 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1867 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1868 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1869 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1870 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1871 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1872 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1873 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1874 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1875 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1876 XeF4 Xenon tetrafluoride   
1877 C2H2N2O Furazan   
1878 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1879 NH3BF3 Amminetrifluoroboron 1A1C3v
1880 C6H2 hexatriyne 1ΣgD∞h
1881 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1882 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1883 C6H4 Benzyne 1A1C2v
1884 C6H5 phenyl 2A1C2v
1885 C6H5- phenyl anion 1A1C2v
1886 C6H6 Prismane   
1887 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1888 C6H6 2,4-Hexadiyne 1A1'D3h
1889 C6H6 Benzene 1A1gD6h
1890 C6H6 Benzvalene 1A1C2v
1891 C6H6 Dewar Benzene   
1892 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1893 C6H6 Trimethylenecycopropane 1A'D3h
1894 C6H7+ benzene, protonated 1A1C2v
1895 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1896 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1897 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1898 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1899 C6H8 1,4-Cyclohexadiene 1AgC2v
1900 C6H8 3-Methylenecyclopentene 1AC1
1901 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1902 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1903 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1904 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1905 C6H10 1,4-Hexadiene, (E)- 1AC1
1906 C6H10 1,4-Hexadiene, (Z)- 1AC1
1907 C6H10 1,5-Hexadiene 1AgC2
1908 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1909 C6H10 1-Hexyne 1A'Cs
1910 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1911 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1912 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1913 C6H10 2-Hexyne 1A'C1
1914 C6H10 3-Hexyne 1A1C2v
1915 C6H10 cyclohexene 1AC2
1916 C6H10 Cyclopentene, 1-methyl- 1AC1
1917 C6H10 Cyclopentene, 3-methyl- 1AC1
1918 C6H10 Cyclopentene, 4-methyl- 1AC1
1919 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1920 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1921 C6H12 (E)-2-Hexene 1AC1
1922 C6H12 (E)-3-methylpent-2-ene 1AC1
1923 C6H12 (E)-hex-3-ene 1AGCi
1924 C6H12 (Z)-3-methylpent-2-ene 1AC1
1925 C6H12 (Z)-hex-2-ene 1AC1
1926 C6H12 (Z)-hex-3-ene 1AC2
1927 C6H12 2,3-dimethylbut-1-ene 1A'C2
1928 C6H12 Cyclohexane 1A1gChair
1929 C6H12 Cyclohexane 1Atwist boat
1930 C6H12 Cyclopentane, methyl- 1AC1
1931 C6H12 Ethylcyclobutane 1AC1
1932 C6H12 hex-1-ene 1A'Cs
1933 C6H14 Butane, 2,2-dimethyl- 1A'C1
1934 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1935 C6H14 Hexane 1AgC2h
1936 C6H14 Pentane, 2-methyl- 1AC1
1937 C6H14 Pentane, 3-methyl- 1A'Cs
1938 C4N2 2-Butynedinitrile 1ΣgD∞h
1939 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1940 C4H2N2 Fumaronitrile 1AgC2h
1941 C2H2N4 sym-tetrazine 1AgD2h
1942 C3H3N3 1,3,5-Triazine 1A1'D3h
1943 CH3N5 5-Aminotetrazole 1AC1
1944 C4H4N2 1,3-Diazine 1A1C2v
1945 C4H4N2 Pyrazine 1AgD2h
1946 C4H4N2 Pyridazine 1A1C2v
1947 C4H4N2 Succinonitrile 1AgC2h
1948 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1949 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1950 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1951 C5H5N Pyridine 1A1C2v
1952 B3N3H6 borazine 1A1'D3h
1953 C6H6 Fulvene 1A1C2v
1954 C5H6N+ Pyridinium 1A1C2v
1955 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1956 C5H7N (E)-2-Pentenenitrile 1A'Cs
1957 C5H7N (E)-3-Pentenenitrile 1AC1
1958 C5H7N (Z)-2-Pentenenitrile 1AC1
1959 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1960 C5H7N Cyclobutanecarbonitrile 1A'Cs
1961 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1962 C5H9N Butanenitrile, 2-methyl- 1AC1
1963 C5H9N Pentanenitrile 1A'Cs
1964 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1965 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1966 C5H11N Cyclopentanamine 1A'Cs
1967 C5H11N Piperidine 1A'NH equatorial
1968 C5H11N Piperidine 1A'NH axial
1969 C4H12N2 1,2-Butanediamine 1AC1
1970 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1971 Na2CO3 Sodium Carbonate 1A1C2v
1972 C2O4-- oxalate anion 1AgD2h
1973 C2O4-- oxalate anion 1A1D2d
1974 MgSO4 Magnesium Sulfate 1A1C2v
1975 N2O4 Dinitrogen tetroxide 1AgD2d
1976 C3H2O3 vinylene carbonate   
1977 C2H2O4 Oxalic Acid 1AgC2h
1978 C2H3NO3 Oxamic acid 1A'H out
1979 C2H3NO3 Oxamic acid 1A'H in
1980 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1981 C2H4N2O2 Oxalamide 1AgC2h
1982 C2H4N2S2 Ethanedithioamide 1AGC2h
1983 C2H4CO3 Ethylene carbonate 1A1C2v
1984 C2H4CO3 Ethylene carbonate 1AC2
1985 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1986 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1987 C2H4O4 Formic acid dimer 1AGC2h
1988 C4H5NO 3-Methylisoxazole 1AC1
1989 C4H5NO Isoxazole, 5-methyl- 1AC1
1990 C4H5NS 4-Methylthiazole 1AC1
1991 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1992 C5H6O 2H-Pyran   
1993 C5H6O 2-methylfuran 1A'Cs
1994 C5H6O 3-Methylfuran 1A'Cs
1995 C5H6O Pentadienal   
1996 C5H6S Thiophene, 2-methyl- 1A'Cs
1997 C5H6S Thiophene, 3-methyl- 1A'Cs
1998 C4H6O2 γ–Butyrolactone 1AC1
1999 C4H6O2 2,3-Butanedione 1AgC2h
2000 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2001 C4H6O2 Crotonic Acid 1A'Cs
2002 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2003 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2004 C4H6OS Vinyl sulfoxide 1A'Cs
2005 CH6N4S Carbonothioic dihydrazide 1AC2
2006 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2007 C2H6N2O2 Dimethylnitroamine 1AC1
2008 C3H6O3 1,3,5-Trioxane 1A1C1
2009 C3H6S3 1,3,5-Trithiane 1A1C3v
2010 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2011 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2012 C4H7NO 2-Pyrrolidinone 1AC1
2013 C4H7NO Ethoxyacetonitrile 1A'Cs
2014 C4H7NO Methacrylamide 1AC1
2015 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2016 C3H7ONO Propyl nitrite 1A'Cs
2017 C3H7ONO Propyl nitrite 1AC1
2018 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2019 CH3CH(NH2)COOH Alanine 1AC1
2020 CH3NHCH2COOH Sarcosine 1AC1
2021 NH2CH2CH2COOH β–alanine 1AC1
2022 NH2COOC2H5 Urethane 1AC1
2023 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2024 C5H8O Cyclopentanone 1AC2
2025 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2026 C5H8O Methyl cyclopropyl ketone 1A'Cs
2027 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2028 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2029 NH2CONHC2H5 Urea, ethyl- 1AC1
2030 C4H8O2 1,3-Dioxane 1A'Cs
2031 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2032 C4H8O2 1,4-Dioxane 1AgC2h
2033 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2034 C4H8O2 Ethyl acetate 1A'Cs
2035 C4H8OS s-Ethyl thioacetate 1AC1
2036 C3H8O3 1,2,3-Propanetriol 1AC1
2037 C3H8O2S (Methylsulfonyl)ethane 1AC1
2038 C4H9NO Butanamide 1AC1
2039 C4H9NO Propanamide, 2-methyl- 1AC1
2040 C5H10O 2-Butanone, 3-methyl- 1AC1
2041 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2042 C5H10O 2-methylbutyraldehyde 1AC1
2043 C5H10O 2-Pentanone 1AC1
2044 C5H10O 3-Pentanone 1A1C2v
2045 C5H10O Cyclopentanol 1AC1
2046 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2047 C5H10O Pentanal 1A'C1
2048 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2049 C5H10S 3-Ethylthio-1-propene 1A'C1
2050 C5H10S Cyclopentanethiol 1AC1
2051 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2052 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2053 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2054 C4H10O2 1,3-Butanediol 1AC1
2055 C4H10O2 1,4-Butanediol 1AgC2h
2056 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2057 C4H10OS Diethyl sulfoxide 1AC1
2058 C4H10S2 1,4-Butanedithiol 1AgC2h
2059 C4H11NO Diethylhydroxylamine 1A'Cs
2060 C5H12O 1-Butanol, 2-methyl- 1AC1
2061 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2062 C5H12O 1-Pentanol 1A'Cs
2063 C5H12O 2-Butanol, 3-methyl- 1AC1
2064 C5H12O 2-Pentanol 1AC1
2065 C5H12O 3-Pentanol 1AC1
2066 C5H12O Butane, 1-methoxy- 1A'Cs
2067 C5H12O Propane, 1-ethoxy- 1A'Cs
2068 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2069 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2070 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2071 C5H12S 1-Pentanethiol 1A'C1
2072 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2073 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2074 C5H12S Butane, 1-(methylthio)- 1A'Cs
2075 C5H12S Ethyl propyl sulfide 1A'Cs
2076 C5H12S Propane, 2-(ethylthio)- 1A'C1
2077 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2078 C4F2 difluorobutadiyne   
2079 ClCOClCO Oxalyl chloride 1AGC2h
2080 CF3CN Acetonitrile, trifluoro- 1A1C3v
2081 B2F4 Diboron tetrafluoride 1A1D2d
2082 B2Cl4 Diboron tetrachloride 1A1D2
2083 C2F4 Tetrafluoroethylene 1AgD2h
2084 C2ClF3 Ethene, chlorotrifluoro-   
2085 CF2CCl2 difluorodichloroethylene 1A1C2v
2086 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2087 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2088 C2Cl4 Tetrachloroethylene 1AgD2h
2089 C2Br4 tetrabromoethene   
2090 CF3OF Trifluoromethylhypofluorite 1A'Cs
2091 SiF5- silicon pentafluoride anion   
2092 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2093 PF5 Phosphorus pentafluoride 1A1'D3h
2094 AsF5 Arsenic pentafluoride 1A1'D3h
2095 PCl5 Phosphorus pentachloride 1A1'C4v
2096 SF5 Sulfur pentafluoride 2A1C4v
2097 SF5+ pentafluoro sulfur cation 1A1'D3h
2098 BrF5 bromine pentafluoride 1A1C4v
2099 ClF5 chlorinepentafluoride 1A1C4v
2100 IF5 pentafluoroiodine   
2101 CF3CHO trifluoroacetaldehyde 1A'Cs
2102 CCl3CHO trichloroacetaldehyde 1A'Cs
2103 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2104 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2105 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2106 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2107 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2108 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2109 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2110 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2111 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2112 CF3COOH trifluoroacetic acid 1A'Cs
2113 C4H3ClO Furan, 2-chloro 1A'Cs
2114 C4H3ClO Furan,3-chloro 1A'Cs
2115 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2116 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2117 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2118 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2119 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2120 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2121 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2122 C5H11Cl Pentane, 1-chloro- 1A'Cs
2123 C4H8O2 Butanoic acid 1AC1
2124 C6H5CH2 benzyl radical 2B1Cs
2125 C7H7 cycloheptatrienyl radical 2A2C2v
2126 C7H7+ cycloheptatrienyl cation 1A1'D7h
2127 C7H8 Norbornadiene 1A1C2v
2128 C7H12 Norbornane 1A1C2v
2129 C7H14 cycloheptane 1AC2
2130 C7H16 2-methylhexane 1AC1
2131 C7H16 heptane 1A1C2v
2132 CH(CN)3 tricyanomethane   
2133 HN=C=C(CN)2 Dicyanoketenimine   
2134 C6H5NH2 aniline 1A'Cs
2135 C6H13N cyclohexanamine 1AC1
2136 C6H15N triethylamine 1AC3
2137 C4H2O3 Maleic Anhydride 1A1C2v
2138 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2139 C5H4O2 furfural 1A'OCCO cis
2140 C5H4O2 furfural 1A'OCCO trans
2141 C6H5OH phenol 1A'Cs
2142 C6H6O 2,5-Cyclohexadienone 1A1C2v
2143 HO2CCHNH2CH2OH Serine 1AC1
2144 C5H8O2 Acetylacetone 1AC2
2145 C7H10 Norbornene   
2146 C6H10O cyclohexanone 1A'Cs
2147 C6H12O Oxepane   
2148 C3H7OC3H7 di-n-propyl ether 1A1C2v
2149 C3H7OC3H7 di-n-propyl ether 1AC2
2150 F2CCCF2 tetrafluoroallene   
2151 CF3COO- trifluoro acetate anion 1A'Cs
2152 CF3COF trifluoroacetyl fluoride 1A'Cs
2153 PF6 Hexafluorophosphate neutral 2B2C2v
2154 PF6- Hexafluorophosphate ion 1A1GOh
2155 SF6 Sulfur Hexafluoride 1A1GOh
2156 SeF6 Selenium hexafluoride 1A1GOh
2157 SF5Cl sulfur chloropentafluoride 1A1C4v
2158 CF3CHF2 pentafluoroethane 1A'Cs
2159 C6H5F Fluorobenzene 1A1C2v
2160 C6H5Cl chlorobenzene 1A1C2v
2161 C6H5Br bromobenzene 1A1C2v
2162 C8H6 Calicene 1A1C2v
2163 C6H5CCH phenylacetylene 1A1C2v
2164 C8H6 benzocyclobutadiene 1A1C2v
2165 C8H6 Pentalene 1AgC2h
2166 C6H5CHCH2 Styrene 1A'Cs
2167 C8H8 cubane 1A1GOh
2168 C8H8 cyclooctatetraene 1A1D2d
2169 C6H5CH2CH3 Ethylbenzene 1A'Cs
2170 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2171 C8H14 Bicyclo[2.2.2]octane 1A1D3
2172 C8H16 cyclooctane 1A1D4d
2173 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2174 C8H18 Octane 1AGC2h
2175 C6H5CN phenyl cyanide 1A1C2v
2176 C6H12N2 Triethylenediamine 1A1'D3h
2177 C6H12N2 Triethylenediamine 1A1D3
2178 S4N4 Tetrasulfur tetranitride   
2179 S8 Octasulfur 1A1D4d
2180 C6H4O2 parabenzoquinone 1AgD2h
2181 C6H5CHO benzaldehyde 1A'Cs
2182 C6H5OCH3 Anisole 1A'Cs
2183 C5H9NO2 Proline 1AC1
2184 C6H12O2 Methyl pivalate 1AC1
2185 C6H12O2 Hexanoic acid 1A1Cs
2186 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2187 C4F4 tetrafluorcyclobutadiene 1AGC2h
2188 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2189 CF3CF2Cl pentafluorochloroethane 1A'Cs
2190 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2191 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2192 C2F6 hexafluoroethane 1A1gD3d
2193 C2Cl6 hexachloroethane 1A1gD3d
2194 C6H4F2 orthodifluorobenzene 1A1C2v
2195 C6H4F2 1,4-difluorobenzene 1AgD2h
2196 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2197 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2198 C6H4Cl2 1,4-dichlorobenzene   
2199 C6H5NO nitrosobenzene 1A'Cs
2200 C9H8 Indene 1A'Cs
2201 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2202 C9H12 n-propyl benzene 1A'Cs
2203 C9H20 Nonane 1A1C2v
2204 C(CN)4 tetracyanomethane 1A1Td
2205 C5H4N4 purine 1ACs
2206 C8H7N Indole 1A'Cs
2207 C3H3N3O3 cyanuric acid 1A1'D3h
2208 C6H5NO2 Nitrobenzene 1A1C2v
2209 C6H5COOH benzoic acid 1A'Cs
2210 CH3COC6H5 acetophenone 1AC1
2211 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2212 C3F6 hexafluoropropene   
2213 C6H3F3 Benzene trifluoride 123 1A1C2v
2214 C8H18O 1-Octanol   
2215 C10H8 Azulene 1A1C2v
2216 C10H8 naphthalene 1AgD2h
2217 C10H10 bullvalene   
2218 C10H16 adamantane 1A1Td
2219 C6N4 Tetracyanoethylene 1AGD2h
2220 C10H22 Decane 1AGC2h
2221 C4F6 perfluorobutadiene 1AgC2h
2222 C4F6 perfluorobutadiene 1AC2
2223 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2224 C3F8 perfluoropropane 1A1C2v
2225 B12H12-- Dodecahydrododecaborate(2-)   
2226 C12H8 biphenylene 1AgD2h
2227 C12H10 biphenyl 1AD2
2228 C12H10 Heptalene 1AC2
2229 C6H12O6 Inositol 1A1GD3d
2230 C6F6 hexafluorobenzene 1A1GD6h
2231 S2F10 disulphur decafluoride   
2232 C13H10 Fluorene   
2233 C14H10 Anthracene 1AgD2h
2234 C14H14 Bibenzyl 1AC2
2235 C12H10N2 azobenzene 1AGC2h
2236 C6H5COC6H5 benzophenone 1AC2
2237 C16H10 Pyrene 1AgD2h
2238 C19H16 Triphenylmethane 1AC3
2239 C24H12 Coronene 1A1GD6h
2240 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 I- Iodine atom anion iodine-  
11 I+ Iodine atom cation iodine+  
12 HI+ Hydrogen iodide cation hi+  
13 H2I+ Iodonium h2i+  
14 Fe Iron atom fe  
15 Co Cobalt atom cobalt  
16 Ni Nickel atom ni  
17 TiN Titanium mononitride tin  
18 SbN Antimony nitride sbn  
19 H2ONH3 Water Ammonia Dimer h2onh3  
20 KI Potassium Iodide ki  
21 ZnF- Zinc monofluoride anion znf-  
22 ZnF+ Zinc monofluoride cation znf+  
23 SbF Antimony monofluoride sbf  
24 SbCl Antimony monochloride sbcl  
25 IO Iodine monoxide io  
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 HNO2+ nitrous acid cation hno2+  
34 CH3CO- Acetyl anion ch3co-  
35 NH3CHO+ Formamide, N-Protonated nh3cho+  
36 H2OH2CO water formaldehyde dimer h2oh2co  
37 CH3OHH2O methanol water dimer ch3ohh2o  
38 H2OCH3OH water methanol dimer h2och3oh  
39 ZnCl2 Zinc dichloride zncl2  
40 CH2CHF+ fluoroethene cation ch2chf+  
41 CH3SiFH2 fluoromethylsilane ch3sifh2  
42 C2H5I Ethyl iodide c2h5i  
43 B(CH3)3 trimethylborane bme3  
44 SiH(CH3)3 trimethylsilane trimsi  
45 C3H7N Azetidine azet  
46 Li2O2 dilithium dioxide li2o2  
47 C2H2CO cyclopropenone c2h2co  
48 HCCCHO 2-propynal hcccho  
49 C2H2O2+ Ethanedial cation c2h2o2+  
50 H2CS3 thiocarbonic acid h2cs3  
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 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
56 HCOOHH2O Formic acid water dimer hcoohh2o  
57 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
58 CH3COHCH3+ acetone, protonated acetoneh+  
59 H2OCH3OCH3 water dimethylether dimer h2och3och3  
60 Na2F2 Sodium Fluoride Dimer na2f2  
61 AlBr3 Aluminum Bromide albr3  
62 ClO3 Chlorine trioxide clo3  
63 BrO3- Bromate anion bro3-  
64 AsBr3 Arsenic tribromide asbr3  
65 CHCl2I dichloroiodomethane chcl2i  
66 CHI3 Iodoform chi3  
67 C2H2Br2 1,1-dibromoethene c2h2br2  
68 CH2FCHO Fluoroacetaldehyde ch2fcho  
69 CH2CFCH3 2-fluoropropene 2fpro  
70 C3H9O+ trimethyl oxonium cation c3h9o+  
71 C5H7 1,3-pentadienyl radical pdyl  
72 CH3CCCH2CH3 2-Pentyne 2pentyne  
73 C2H3N3 1H-1,2,4-Triazole c288880  
74 C4H5N 2H-pyrrole pyrrole2  
75 C4H5N 3H-pyrrole pyrrole3  
76 CH2CHCH2CN Allylcyanide ch2chch2cn  
77 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
78 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
79 CH3C(O)OO acetyl peroxy radical ch3coo2  
80 C4H4O+ Furan cation furan+  
81 C4H8O Furan, tetrahydro- thf  
82 C4H10O+ 1-Butanol cation butanol1+  
83 CCl4+ Carbon tetrachloride cation ccl4+  
84 CF3I trifluoroiodomethane cf3i  
85 CBr3I tribromoiododmethane cbr3i  
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 C5H12S 2-Butanethiol, 2-methyl- c1679090  
114 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
115 C2F4+ Tetrafluoroethylene cation c2f4+  
116 C2FCl3 fluorotrichloroethene c2fcl3  
117 SbCl5 Antimony pentachloride sbcl5  
118 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
119 C7H8 cycloheptatriene cht  
120 C7H8 Quadricyclane qucy  
121 C7H16 3-methylhexane hex3m  
122 C6H7N 2-Methylpyridine mp  
123 N2O5 Dinitrogen pentoxide n2o5  
124 C5H5NO 2(1H)-Pyridinone c72762006  
125 C5H5NO 2(3H)-Pyridinone c9000048  
126 C5H5NO 2(5H)-Pyridinone c9000037  
127 C5H5NO 2-Pyridinol c109104  
128 C5H5NO 3(2H)-Pyridinone c9000004  
129 C5H5NO 3(4H)-Pyridinone c9000026  
130 C5H5NO 3(6H)-Pyridinone c9000015  
131 C5H5NO 3-Pyridinol c109002  
132 C5H5NO 4(1H)-Pryidinone c9000060  
133 C5H5NO 4(3H)-Pryidinone c9000059  
134 C5H5NO 4-Pyridinol c626642  
135 C6H6O 2,4-Cyclohexadienone c24599573  
136 C6H5SH Benzenethiol phsh  
137 C4H8O2S Sulfolane sulfolane  
138 CH(C2H3)3 trivinyl methane tvm  
139 C6H12O hexanal c6h12o  
140 CF3COCl trifluoroacetyl chloride cf3cocl  
141 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
142 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
143 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
144 CCl3CHCl2 pentachloroethane ccl3chcl2  
145 CH3C6H4CH3 meta-xylene mxylene  
146 CH3C6H4CH3 paraxylene pxylene  
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(CO)5 Iron pentacarbonyl ipc  
154 Fe(C5H5)2 ferrocene fecp2  
155 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
156 C12H8 Acenaphthylene acenaph  
157 C14H10 Phenanthrene phenanthrene  
158 C18H12 Tetracene tetracene