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List of which calculations are completed at B3LYP /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 anion 2DKh
45 Ca+ Calcium atom cation 2SKh
46 Zn Zinc atom 1SKh
47 BeH beryllium monohydride 2ΣC∞v
48 BeH- berylium monohydride anion 1ΣC∞v
49 BeH+ beryllium monohydride cation 1ΣC∞v
50 MgH magnesium monohydride 2ΣC∞v
51 MgH- magnesium monohydride anion 1ΣC∞v
52 MgH+ magnesium monohydride cation 1ΣC∞v
53 CaH Calcium monohydride 2ΣC∞v
54 CaH+ Calcium monohydride cation 2ΣC∞v
55 TiH Titanium monohydride 4ΦC∞v
56 ZnH Zinc monohydride 2ΣC∞v
57 ZnH+ Zinc, protonated   
58 BeH2 beryllium dihydride 1ΣgD∞h
59 BeH2+ Beryllium dihydride cation 2ΣC∞v
60 BeH2+ Beryllium dihydride cation 2ΣuD∞h
61 BeH2+ Beryllium dihydride cation   
62 MgH2 magnesium dihydride 1ΣgD∞h
63 CaH2 Calcium Hydride 1ΣgD∞h
64 ZnH2 Zinc hydride 1A1C2v
65 B Boron atom 2PKh
66 B Boron atom 4PKh
67 B- Boron atom anion 3PKh
68 B+ Boron atom cation 1SKh
69 Al Aluminum atom 2PKh
70 Al- Aluminum atom anion 3PKh
71 Al+ Aluminum atom cation 1SKh
72 Sc Scandium atom 2DKh
73 Sc+ Scandium cation 3DKh
74 Ga Gallium atom 2P 
75 Ga- Gallium atom anion 3POh
76 Ga+ Gallium atom cation 1S 
77 BH Boron monohydride 1ΣC∞v
78 BH Boron monohydride 3ΠC∞v
79 BH- boron monohydride anion 2ΠC∞v
80 BH- boron monohydride anion 4ΣC∞v
81 BH+ boron monohydride cation 2ΣC∞v
82 AlH aluminum monohydride 1ΣC∞v
83 AlH- aluminum monohydride anion 2ΠC∞v
84 AlH+ aluminum monohydride cation 2ΣC∞v
85 ScH Scandium monohydride 1ΣC∞v
86 ScH+ Scandium monohydride cation 2ΣC∞v
87 GaH Gallium monohydride 1ΣC∞v
88 GaH+ Gallium monohydride cation 2ΣC∞v
89 BH2 boron dihydride 2A1C2v
90 BH2- boron dihydride anion 3B1C2v
91 BH2- boron dihydride anion 1A1C2v
92 BH2+ Boron dihydride cation 1ΣgD∞h
93 AlH2 aluminum dihydride 2A1C2v
94 AlH2- aluminum dihydride anion 1A1C2v
95 AlH2+ aluminum dihydride cation 1ΣgD∞h
96 BH3 boron trihydride 1A1'D3h
97 BH3- boron trihydride anion 2A2"D3h
98 BH3+ boron trihydride cation 2E'D3h
99 BH3+ boron trihydride cation 2B2C2v
100 BH3+ boron trihydride cation  C2v
101 AlH3 aluminum trihydride 1A1'D3h
102 AlH3- aluminum trihydride anion 2A2"D3h
103 AlH3- aluminum trihydride anion  C3v
104 AlH3+ aluminum trihydride cation 2ED3h
105 AlH3+ aluminum trihydride cation 2A1C2v
106 ScH3 Scandium trihydride 1A1'D3h
107 ScH3 Scandium trihydride 1A1C3v
108 GaH3 Gallium trihydride 1A1'D3h
109 BH4 borohydride 2B2C2v
110 BH4- borohydride anion 1A1Td
111 AlH4- Aluminum tetrahydride anion 1A1Td
112 C Carbon atom 3P0Kh
113 C Carbon atom 3P1Kh
114 C- Carbon atom anion 4SKh
115 C- Carbon atom anion 2DKh
116 C+ Carbon atom cation 2PKh
117 Si Silicon atom 3PKh
118 Si Silicon atom 1SKh
119 Si- Silicon atom anion 4SKh
120 Si+ Silicon atom cation 2PKh
121 Ti Titanium atom 3FKh
122 Ge Germanium atom 3PKh
123 Ge- Germanium anion 4SKh
124 Ge+ Germanium cation 2PKh
125 Sn Tin atom   
126 Sn+ Tin cation   
127 CH Methylidyne 2Π1/2C∞v
128 CH Methylidyne 4Σ-C∞v
129 CH- methylidyne anion 3ΣC∞v
130 CH+ Methylidyne cation 1ΣC∞v
131 SiH Silylidyne 2ΠC∞v
132 SiH- silicon monohydride anion 3ΣC∞v
133 SiH+ silicon monohydride cation 1ΣC∞v
134 GeH germylidene 2ΠC∞v
135 GeH+ Germaniun monohyrdide cation 1ΣC∞v
136 CH2 Methylene 3B1C2v
137 CH2 Methylene 3ΣGD∞h
138 CH2 Methylene 1A1C2v
139 CH2- methylene anion 2B1C2v
140 CH2+ methylene cation 2A1C2v
141 CH2+ methylene cation 2ΠD∞h
142 SiH2 silicon dihydride 1A1C2v
143 SiH2 silicon dihydride 3B1C2v
144 SiH2- silicon dihydride anion 2B1C2v
145 SiH2+ silicon dihydride cation 2A1C2v
146 GeH2 germylene 1A1C2v
147 GeH2- germylene anion 2B1C2v
148 CH3 Methyl radical 2A1D3h
149 CH3- methyl anion 1A1C3v
150 CH3+ methyl cation 1A1'D3h
151 SiH3 Silyl radical 2A1C3v
152 SiH3- Silyl anion 1A1C3v
153 SiH3+ Silyl cation 1A1'D3h
154 GeH3 Germyl radical 2A1C3v
155 GeH3+ germyl cation 1A1'D3h
156 CD4 methane-d4 1A1Td
157 CH2D2 methane-d2 1A1C2v
158 CH3D methane-d 1A1C3v
159 CH4 Methane 1A1Td
160 CH4- Methane anion 2A1Td
161 CH4+ Methane cation 2B1C2v
162 CH4+ Methane cation 2T2Td
163 CH4+ Methane cation 2B2D2d
164 CHD3 methane-d3 1A1C3v
165 SiH2D2 silane-d2   
166 SiH4 Silane 1A1Td
167 GeH4 Germane 1A1Td
168 SnH4 Stannane   
169 SiH5+ Silane, protonated   
170 N Nitrogen atom 4SKh
171 N- Nitrogen atom anion 3SKh
172 N+ Nitrogen atom cation 3PKh
173 P Phosphorus atom 4SKh
174 P- Phosphorus atom anion 3PKh
175 P+ Phosphorus atom cation 3PKh
176 V Vanadium atom 4FKh
177 V+ Vanadium atom cation 5DKh
178 As Arsenic atomic 4SKh
179 As- Arsenic anion 3PKh
180 As+ Arsenic cation 3PKh
181 Sb Antimony atom   
182 NH Imidogen 3Σ-C∞v
183 NH Imidogen 1Σ+C∞v
184 NH- Imidogen anion 2ΠC∞v
185 NH+ imidogen cation 2ΠC∞v
186 PH phosphorus monohydride 3Σ-C∞v
187 PH phosphorus monohydride 1ΔC∞v
188 PH- phosphorus monohydride anion 2ΠC∞v
189 PH+ phosphorus monohydride cation 2ΠC∞v
190 AsH Arsenic monohydride 3ΣC∞v
191 AsH Arsenic monohydride 1ΣC∞v
192 AsH+ Arsenic monohydride cation 2ΠC∞v
193 SbH Antimony monohydride   
194 ND2 Amidogen-d2 2B1C2v
195 NH2 Amino radical 2B1C2v
196 NH2- amino anion 1A1C2v
197 NH2+ Amino cation 3B1C2v
198 NH2+ Amino cation 1A1C2v
199 PH2 Phosphino radical 2B1C2v
200 PH2- Phosphino anion 1A1C2v
201 PH2+ Phosphino cation 1A1C2v
202 AsH2 Arsenic dihydride 2A1C2v
203 AsH2+ Arsenic dihydride cation 1A1C2v
204 ND3 Ammonia-d3 1A1C3v
205 NH3 Ammonia 1A1C3v
206 NH3- Ammonia anion 2A1C3v
207 NH3+ ammonia cation 2A2"D3h
208 PH3 Phosphine 1A1C3v
209 PH3+ Phosphine cation 2A1C3v
210 AsH3 Arsine 1A1C3v
211 AsH3+ Arsine cation 2A1C3v
212 SbH3 Stibine   
213 AsH4+ Arsonium   
214 NH4 Ammonium radical   
215 NH4+ ammonium cation 1A1Td
216 PH4 Phosphoranyl radical   
217 PH4+ phosphonium cation   
218 O Oxygen atom 3SKh
219 O- Oxygen atom anion 2PKh
220 O+ Oxygen atom cation 4SKh
221 S Sulfur atom 3PKh
222 S Sulfur atom   
223 S- Sulfur atom anion 2PKh
224 S+ Sulfur atom cation 4SKh
225 Se Selenium atom 3PKh
226 Se- Selenium atom anion 2PKh
227 Se+ Selenium atom cation 4SKh
228 Te Tellurium atom   
229 Te+ Tellurium atom cation   
230 DO Hydroxyl-d 2ΠC∞v
231 OH Hydroxyl radical 2ΠC∞v
232 OH- hydroxide anion 1ΣC∞v
233 OH+ hydoxyl cation 3ΣC∞v
234 OH+ hydoxyl cation 1ΣC∞v
235 DS Mercapto-d 2ΠC∞v
236 HS Mercapto radical 2ΠC∞v
237 HS- mercapto anion 1ΣC∞v
238 HS+ sulfur monohydride cation 3ΣC∞v
239 CrH Chromium hydride 6ΣC∞v
240 CrH+ Chromium hydride cation 5ΣC∞v
241 HSe Selenium monohydride 2ΠC∞v
242 HSe- selenium monohydride anion 1ΣC∞v
243 HSe+ selenium monohydride cation 3ΣC∞v
244 HSe+ selenium monohydride cation 1ΣC∞v
245 TeH Telluryl radical   
246 D2O Deuterium oxide 1A1C2v
247 H2O Water 1A1C2v
248 H2O- water anion 2A1C2v
249 H2O- water anion 2A'Cs
250 H2O+ water cation 2B1C2v
251 HDO Water-d1 1A1C2v
252 D2S Hydrogen sulfide-d2 1A1C2v
253 H2S Hydrogen sulfide 1A1C2v
254 H2S- Hydrogen sulfide anion 2A'Cs
255 H2S+ Hydrogen sulfide cation 2B1C2v
256 H2Se Hydrogen selenide 1A1C2v
257 H2Se+ Hydrogen selenide cation 2B1C2v
258 H2Te Hydrogen Telluride   
259 H3O+ hydronium cation 1A1C3v
260 H3S+ Sulfonium cation 1A1C3v
261 H3Se+ Hydrogen Selenide, protonated 1A1C3v
262 F Fluorine atom 2PKh
263 F- Fluorine atom anion 1SKh
264 F+ Fluorine atom cation 3SKh
265 F+ Fluorine atom cation 1DKh
266 Cl Chlorine atom 2PKh
267 Cl- Chlorine atom anion 1SKh
268 Cl+ Chlorine atom cation 3PKh
269 Cl+ Chlorine atom cation 1DKh
270 Br Bromine atom 2PKh
271 Br- Bromine atom anion 1SKh
272 Br+ Bromine atom cation 3PKh
273 I Iodine atom 2PKh
274 I- Iodine atom anion 1SKh
275 I+ Iodine atom cation 3PKh
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 Ge2 Germanium diatomic 1ΣGD∞h
392 C2H Ethynyl radical 2ΣC∞v
393 C2H- Ethynyl anion 1ΣC∞v
394 C2H+ Ethynyl cation 3ΠC∞v
395 C2H+ Ethynyl cation 1ΣC∞v
396 ZnCH2 Zinc methylene 3B1C2v
397 ZnCH2 Zinc methylene 1A1C2v
398 ZnCH2 Zinc methylene 1A'Cs
399 C2H2 Acetylene 1ΣgD∞h
400 C2H2+ acetylene cation 2ΠuD∞h
401 C2H2+ acetylene cation   
402 CCH2 vinylidene 1A1C2v
403 CCH2 vinylidene 3B2C2v
404 H2CC- vinylidene anion   
405 HCCH- acetylene anion   
406 HCCH- acetylene anion   
407 Si2H2 disilyne   
408 Si2H2 disilyne   
409 Si2H2 disilyne   
410 Si2H2 disilyne   
411 CH3Li methyl lithium 1A1C3v
412 CuCH3 monomethyl copper 1A1C3v
413 ZnCH3 Zinc monomethyl 2A1C3v
414 CH2BH methyleneborane 1A1C2v
415 C2H3 vinyl 2A'Cs
416 C2H3- vinyl anion 1A'Cs
417 C2H3+ vinyl cation 1A1C2V bridging H
418 C2H3+ vinyl cation 1A1C2V HCCH2
419 C2H4 Ethylene 1AgD2h
420 C2H4- Ethylene anion 2B2gD2h
421 C2H4- Ethylene anion 2AgC2h
422 C2H4+ Ethylene cation 2B3uD2h
423 C2H4+ Ethylene cation 2B3D2
424 CH3CH methylmethylene 3A"Cs
425 CH2SiH2 silaethylene 1A1C2v
426 Si2H4 Disilene   
427 Si2H4 Disilene   
428 Si2H4 Disilene   
429 CH3BH2 methylborane 1A'Cs
430 C2H5 Ethyl radical 2A'Cs
431 C2H5- Ethyl anion 1A'Cs
432 C2H5+ Ethyl cation 1A1C2v
433 C2H5+ Ethyl cation 1A'Cs
434 C2H6 Ethane 1A1gD3d
435 C2H6 Ethane 1A1'D3h
436 C2H6+ ethane cation 2BgC2h
437 C2H6+ ethane cation 2AgCi
438 CH3SiH3 methyl silane 1A1C3
439 Si2H6 disilane 1EuD3d
440 GeH3CH3 methyl germane 1A1C3v
441 C2H7+ Ethane, protonated 1AC2
442 C2H7+ Ethane, protonated 1A1gD3d
443 LiN Lithium Nitride 3ΣC∞v
444 LiN Lithium Nitride 1ΣC∞v
445 LiN+ Lithium Nitride cation 4ΣC∞v
446 LiP Lithium monophosphide   
447 LiP Lithium monophosphide   
448 BeN Beryllium mononitride 4ΣC∞v
449 BeN Beryllium mononitride 2ΠC∞v
450 BeN- Beryllium mononitride anion 1ΣC∞v
451 BeN+ Beryllium mononitride cation 3ΣC∞v
452 BeN+ Beryllium mononitride cation 1ΣC∞v
453 MgN Magnesium Nitride   
454 MgN Magnesium Nitride   
455 BN- boron nitride anion 2ΣC∞v
456 AlN- aluminum mononitride anion 2ΣC∞v
457 AlN+ aluminum mononitride cation 2ΠC∞v
458 BP Boron monophosphide 3ΠC∞v
459 BP Boron monophosphide 1ΣC∞v
460 AlP Aluminum monophosphide 3ΣC∞v
461 AlP Aluminum monophosphide 3ΠC∞v
462 AlP Aluminum monophosphide 1ΣC∞v
463 GaN Gallium mononitride 3ΠC∞v
464 GaN Gallium mononitride 1ΣC∞v
465 GaP Gallium monophosphide 3ΣC∞v
466 GaP Gallium monophosphide 1ΣC∞v
467 GaAs Gallium arsenide 3Π 
468 GaAs Gallium arsenide 1Σ 
469 BN boron nitride 3ΠC∞v
470 BN boron nitride 1ΣC∞v
471 BN+ boron nitride cation 2ΠC∞v
472 AlN Aluminum nitride 3ΠiC∞v
473 AlN Aluminum nitride 1ΣC∞v
474 CN Cyano radical 2ΣC∞v
475 CN- cyanide anion 1ΣC∞v
476 CN+ Cyano cation 1ΣC∞v
477 CP Carbon monophosphide 2ΣC∞v
478 CP- carbon monophosphide anion 1ΣC∞v
479 CP+ carbon monophosphide cation 3ΣC∞v
480 CP+ carbon monophosphide cation 1ΣC∞v
481 SiN Silicon nitride 2ΣC∞v
482 SiN- silicon mononitride anion 1ΣC∞v
483 SiN+ silicon mononitride cation 3ΠC∞v
484 SiP Silicon monophosphide 2ΠC∞v
485 SiP- Silicon monophosphide anion 1ΣC∞v
486 SiP+ Silicon monophosphide cation 3ΣC∞v
487 SiP+ Silicon monophosphide cation 1ΣC∞v
488 N2 Nitrogen diatomic 1ΣgD∞h
489 N2 Nitrogen diatomic   
490 N2- nitrogen diatomic anion 2ΠgD∞h
491 N2+ diatomic nitrogen cation 2ΣgD∞h
492 PN Phosphorus mononitride 1ΣC∞v
493 PN- phosphorus nitride anion 2ΠC∞v
494 PN+ phosphorus nitride cation 2ΠC∞v
495 P2 Phosphorus diatomic 1ΣgD∞h
496 P2- phosphorus diatomic anion 2ΠgD∞h
497 P2+ phosphorus diatomic cation 2ΠUD∞h
498 AsN Arsenic mononitride 1ΣC∞v
499 AsP Arsenic monophosphide 1ΣC∞v
500 As2 Arsenic diatomic 1ΣgD∞h
501 HNB hydrogen nitrogen boron 2ΣC∞v
502 HNC hydrogen isocyanide 1ΣC∞v
503 HCN Hydrogen cyanide 1ΣC∞v
504 HCN- Hydrogen cyanide anion 2A'Cs
505 HCN+ hydrogen cyanide cation 2ΠC∞v
506 HNC+ hydrogen isocyanide cation   
507 HCP Phosphaethyne 1ΣC∞v
508 HCP+ Phosphaethyne cation   
509 NNH Dinitrogen monohydride 2A'Cs
510 NNH+ Dinitrogen monohydride cation 1ΣC∞v
511 HPO Hydrogen phosphorus oxide 1A'Cs
512 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
513 LiNH2 lithium amide   
514 HBNH Boranimine 1ΣC∞v
515 CNH2 Aminomethylidyne radical 2B2C2v
516 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
517 H2CN Dihydrogen cyanide radical 2B2C2v
518 H2CN+ hydrocyanonium cation 1A1C2v
519 HCNH methyleneazane 2A'CS cis
520 HCNH methyleneazane 2A'CS trans
521 HCNH+ N-protonated HCN 1ΣC∞v
522 H2NN Isodiazene   
523 N2H2 (E)-diazene 1AgC2h
524 N2H2 (Z)-Diazene 1A1C2v
525 N2H2+ trans-diazene cation 2AGC2h
526 CH2NH Methanimine 1A'Cs
527 CH2NH+ Methanimine cation   
528 CHNH2 aminomethylene   
529 CHNH2+ Aminocarbene cation   
530 CH2PH Phosphaethene 1A'Cs
531 BH2NH2 Boranamine   
532 CH2NH2+ methyleneamine cation 1A1C2v
533 N2H4 Hydrazine 1AC2
534 N2H4+ hydrazine cation 2AGC2h
535 P2H4 Diphosphine 1AC2
536 CH3NH2 methyl amine 1A'Cs
537 CH3NH2+ methyl amine cation 2A'Cs
538 CH3PH2 Methyl phosphine 1A'Cs
539 SiH3NH2 Silane, amino   
540 N2H5+ protonated hydrazine 1A'Cs
541 BH3PH3 borane phosphine   
542 BH3NH3 borane ammonia 1A1C3v
543 CH3NH3 methyl ammonium radical 2A1C3v
544 CH3NH3+ protonated methylamine 1A1C3v
545 CH3PH3+ methyl phosphine, protonated 1A1C3v
546 NH3NH3 Ammonia Dimer 1AgC2h
547 NH3NH3 Ammonia Dimer 1A'Cs
548 N2H7+ ammonia ammonium dimer   
549 LiO lithium oxide 2ΣC∞v
550 LiO- lithium oxide anion 1ΣC∞v
551 LiO- lithium oxide anion 3ΣC∞v
552 LiO+ lithium oxide cation 3ΣC∞v
553 LiO+ lithium oxide cation 1ΣC∞v
554 LiS Lithium monosulfide 2ΠC∞v
555 LiS+ Lithium sulfide cation 3ΣC∞v
556 NaO sodium monoxide 2ΣC∞v
557 NaO- sodium oxide anion 1ΣC∞v
558 NaO+ sodium oxide cation 3ΣC∞v
559 KO Potassium monoxide 2ΣC∞v
560 KO+ Potassium monoxide cation 3ΣC∞v
561 NaS Sodium sulfide 2ΠC∞v
562 CuO Copper Monoxide 2ΠC∞v
563 LiSe Lithium monoselenide   
564 BeO beryllium oxide 1ΣC∞v
565 BeO- Beryllium monoxide anion 2ΣC∞v
566 BeO+ Beryllium monoxide cation 2ΠC∞v
567 BeS beryllium sulfide 1ΣC∞v
568 MgO magnesium oxide 1Σ+C∞v
569 MgO- magnesium oxide anion 2ΣC∞v
570 MgO+ magnesium oxide cation 2ΠC∞v
571 CaO Calcium monoxide 1ΣC∞v
572 MgS magnesium sulfide 1ΣC∞v
573 MgS- magnesium sulfide anion 2ΣC∞v
574 MgS+ magnesium sulfide cation 2ΠC∞v
575 CaS Calcium sulfide 1ΣC∞v
576 ZnO zinc monoxide 1ΣC∞v
577 ZnS Zinc sulfide 1Σ+C∞v
578 BeS- Beryllium monosulfide anion 2ΣC∞v
579 BeS+ Beryllium monosulfide cation 2ΠC∞v
580 BO boron monoxide 2ΣC∞v
581 BO- boron monoxide anion 1ΣC∞v
582 AlO Aluminum monoxide 2ΣC∞v
583 AlO- Aluminum monoxide anion 1ΣC∞v
584 AlO+ aluminum monoxide cation 1ΣC∞v
585 BS boron sulfide 2ΣC∞v
586 BS- boron monosulfide anion 1ΣC∞v
587 BS+ boron monosulfide cation 1ΣC∞v
588 AlS Aluminum sulfide 2ΣC∞v
589 AlS- aluminum monosulfide anion 1ΣC∞v
590 AlS+ aluminum monosulfide cation 1ΣC∞v
591 ScO Scandium monoxide 2ΣC∞v
592 GaO Gallium monoxide 2ΣC∞v
593 GaS Gallium monosulfide   
594 BO+ boron monoxide cation 1ΣC∞v
595 CO Carbon monoxide 1ΣC∞v
596 CO Carbon monoxide 3ΠC∞v
597 CO- carbon monoxide anion 2ΠC∞v
598 CO+ carbon monoxide cation 2ΣC∞v
599 CS carbon monosulfide 1ΣC∞v
600 CS- carbon monosulfide anion 2ΠC∞v
601 CS+ carbon monosulfide cation 2ΣC∞v
602 SiO Silicon monoxide 1ΣC∞v
603 SiO- silicon monoxide anion 2ΠC∞v
604 SiO+ silicon monoxide cation 2ΣC∞v
605 SiS silicon monosulfide 1ΣC∞v
606 SiS- silicon monosulfide anion 2ΠC∞v
607 SiS+ silicon monosulfide cation 2ΣC∞v
608 TiO Titanium monoxide 3ΔC∞v
609 CSe Carbon monoselenide 1ΣC∞v
610 CSe- Carbon monoselenide anion 2ΠC∞v
611 CSe+ Carbon monoselenide cation 2ΣC∞v
612 GeO Germanium monoxide 1ΣC∞v
613 GeO+ Germanium monoxide cation 2ΣC∞v
614 GeS Germanium monosulfide 1ΣC∞v
615 SiSe Silicon Monoselenide   
616 SiSe+ Silicon Monoselenide cation   
617 GeSe Germanium monoselenide   
618 NO Nitric oxide 2ΠC∞v
619 NO- nitric oxide anion 3ΣC∞v
620 NO- nitric oxide anion 1ΔC∞v
621 NO+ nitric oxide cation 1ΣC∞v
622 NS Mononitrogen monosulfide 2ΠC∞v
623 NS- nitrogen sulfide anion 3ΣC∞v
624 NS- nitrogen sulfide anion 1ΣC∞v
625 NS+ nitrogen sulfide cation 1ΣC∞v
626 PO Phosphorus monoxide 2ΠC∞v
627 PO- phosphorus monoxide anion 3ΣC∞v
628 PO+ phosphorus monoxide cation 1ΣC∞v
629 PS phosphorus sulfide 2ΣC∞v
630 PS- phosphorus monosulfide anion 3ΣC∞v
631 PS- phosphorus monosulfide anion 1ΣC∞v
632 PS+ phosphorus monosulfide cation 1ΣC∞v
633 VO Vanadium monoxide 4Σ- 
634 AsO Arsenic monoxide 2ΠC∞v
635 NSe Nitrogen monoselenide 2ΠC∞v
636 AsS Arsenic monosulfide 2ΠC∞v
637 PSe Phosphorus monoselenide 2ΠC∞v
638 AsSe Arsenic monoselenide 2ΠC∞v
639 O2 Oxygen diatomic 3ΣgD∞h
640 O2 Oxygen diatomic 1ΔgD∞h
641 O2- oxygen diatomic anion 2ΠD∞h
642 O2-- dioxygen dianion   
643 O2+ diatomic oxygen cation 2ΠgD∞h
644 SO Sulfur monoxide 3ΣC∞v
645 SO Sulfur monoxide 1ΣC∞v
646 SO- sulfur monoxide anion 2ΠC∞v
647 SO+ sulfur monoxide cation 2ΠC∞v
648 S2 Sulfur diatomic 3ΣgD∞h
649 S2 Sulfur diatomic 1ΣD∞h
650 S2- sulfur diatomic anion 2ΠD∞h
651 S2+ sulfur diatomic cation 2ΠD∞h
652 SeO Selenium monoxide 3ΣC∞v
653 SeO Selenium monoxide 1?C∞v
654 SeO- selenium monoxide anion 2ΠC∞v
655 SeO+ selenium monoxide cation 2ΠC∞v
656 SeS Selenium monosulfide 3ΣC∞v
657 SeS- selenium monosulfide anion 2ΠC∞v
658 SeS+ selenium monosulfide cation 2ΠC∞v
659 TeO Tellurium monoxide   
660 Se2 Selenium diatomic 3ΣgD∞h
661 Se2 Selenium diatomic 1Σg+D∞h
662 Se2- selenium diatomic anion 2ΠD∞h
663 Se2+ selenium diatomic cation 2ΠgD∞h
664 Te2 Tellurium diatomic   
665 LiOH lithium hydroxide 1ΣC∞v
666 NaOH sodium hydroxide 1ΣC∞v
667 KOH Potassium hydroxide 1ΣC∞v
668 BeOH beryllium monohydroxide 2A'Cs
669 BeOH beryllium monohydroxide 2ΣC∞v
670 MgOH magnesium hydroxide 2A'Cs
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 1A'Cs
692 HSO+ Sulfur Monoxide, S-protonated   
693 SOH Sulfur Hydroxide   
694 SOH+ Sulfur Monoxide, protonated   
695 HS2 Thiosulfeno radical 2A"Cs
696 H2CO Formaldehyde 1A1C2v
697 H2CO- formaldehyde anion 2A'Cs
698 H2CO- formaldehyde anion   
699 H2CO+ formaldehyde cation 2B2C2v
700 HOCH hydroxycarbene 1A'CS trans
701 HOCH hydroxycarbene 1A'CS cis
702 H2CS Thioformaldehyde 1A1C2v
703 H2CS- thioformaldehyde anion   
704 H2CS- thioformaldehyde anion   
705 H2CS+ thioformaldehyde cation 2B2C2v
706 H2CSe Selenoformaldehyde   
707 H2NO nitroxide 2B1C2v
708 H2NO nitroxide 2A'Cs
709 H2O2 Hydrogen peroxide 1AC2
710 H2O2 Hydrogen peroxide 1AgC2h
711 H2O2+ Hydrogen peroxide cation 2BgC2h
712 H2O2+ Hydrogen peroxide cation 2A1C2v
713 H2OO water oxide   
714 HOSH hydrogen thioperoxide   
715 H2S2 Disulfane 1AC2
716 H2S2+ hydrogen disulfide cation 2BgC2h
717 H2Se2 hydrogen diselenide   
718 CH2OH Hydroxymethyl radical 2AC1
719 CH2OH+ hydroxymethyl cation 1A'Cs
720 CH3O Methoxy radical 2A'C1
721 CH3O- methoxy anion 1A1C3v
722 CH3O+ Methoxy cation 3A1C3v
723 CH3S thiomethoxy 2A'C3v
724 H2CSH+ Thioformaldehyde, protonated 1A'Cs
725 NH2OH hydroxylamine 1A'Cs
726 NH2OH+ Hydroxylamine cation   
727 NH3O Ammonia Oxide 1A1C3v
728 H2POH Phosphinous acid 1A1'CS trans
729 H2POH Phosphinous acid 1A1'CS cis
730 H3PO Phosphine oxide 1A1C3v
731 NH2SH Thiohydroxylamine   
732 NH2SH Thiohydroxylamine   
733 NH3S sulfidoazane   
734 H3O2+ hydrogen peroxide, protonated 1A'Cs
735 CH3OH Methyl alcohol 1A'Cs
736 CH3OH- Methyl alcohol anion 2A'Cs
737 CH3OH- Methyl alcohol anion 2A'CS eclipsed
738 CH3OH+ Methyl alcohol cation 2A"Cs
739 CH3OH+ Methyl alcohol cation 2AC1
740 CH3SH Methanethiol 1A'Cs
741 CH3SH+ Methanethiol cation 2A"Cs
742 SiH3OH silanol   
743 CH3SeH Methane selenol 1A'Cs
744 NH2OH2+ protonated hydroxylamine   
745 NH3OH+ N-protonated hydroxylamine   
746 H2OH2O water dimer 1A'Cs
747 CH3OH2+ Methanol, protonated 1A'Cs
748 CH3SH2+ protonated methylsulfide 1A'Cs
749 H5O2+ Dihydroxonium ion 1AC2
750 LiF lithium fluoride 1ΣC∞v
751 LiCl lithium chloride 1ΣC∞v
752 LiCl- lithium chloride anion 2ΣC∞v
753 LiCl+ lithium chloride cation 2ΠC∞v
754 NaF sodium fluoride 1ΣC∞v
755 NaF- sodium fluoride anion 2ΣC∞v
756 NaF+ sodium fluoride cation 2ΣC∞v
757 KF Potassium Fluoride 1ΣC∞v
758 NaCl Sodium Chloride 1ΣC∞v
759 NaCl- sodium chloride anion 2ΣC∞v
760 NaCl+ sodium chloride cation 2ΠC∞v
761 KCl Potassium Chloride 1ΣC∞v
762 CuF Copper monofluoride 1ΣC∞v
763 LiBr Lithium Bromide 1ΣC∞v
764 LiBr- lithium bromide anion 2ΣC∞v
765 LiBr+ lithium bromide cation 2ΠC∞v
766 CuCl Copper monochloride 1ΣC∞v
767 NaBr- sodium bromide anion 2ΣC∞v
768 NaBr+ sodium bromide cation 2ΠC∞v
769 KBr Potassium Bromide 1ΣC∞v
770 LiI Lithium Iodide   
771 NaI Sodium Iodide   
772 LiF- lithium fluoride anion 2ΣC∞v
773 LiF+ lithium fluoride cation 2ΠC∞v
774 BeF Beryllium monofluoride 2ΣC∞v
775 BeF- Beryllium monofluoride anion 1ΣC∞v
776 BeF+ Beryllium monofluoride cation 1ΣC∞v
777 BeCl beryllium monochloride 2ΣC∞v
778 MgF Magnesium monofluoride 2ΣC∞v
779 MgF- magnesium fluoride anion 1ΣC∞v
780 MgF+ magnesium fluoride cation 1ΣC∞v
781 MgCl magnesium monochloride 2ΣC∞v
782 MgCl- magnesium monochloride anion 1ΣC∞v
783 MgCl+ magnesium monochloride cation 1ΣC∞v
784 TiCl Titanium Monochloride 4ΣC∞v
785 ZnF Zinc monofluoride 2ΣC∞v
786 ZnCl Zinc monochloride 2ΣC∞v
787 CaBr Calcium monobromide   
788 BeCl- beryllium monochloride anion 1ΣC∞v
789 BeCl+ beryllium monochloride cation 1ΣC∞v
790 BF Boron monofluoride 1ΣC∞v
791 BF- Boron monofluoride anion 2ΠC∞v
792 BF+ Boron monofluoride cation 2ΣC∞v
793 AlF Aluminum monofluoride 1Σ+C∞v
794 AlF- Aluminum monofluoride anion 2ΠC∞v
795 AlF+ Aluminum monofluoride cation 2ΣC∞v
796 BCl boron monochloride 1ΣC∞v
797 BCl- boron monochloride anion 2ΠC∞v
798 BCl+ boron monochloride cation 2ΣC∞v
799 AlCl Aluminum monochloride 1ΣC∞v
800 AlCl- aluminum monochloride anion 2ΠC∞v
801 AlCl+ aluminum monochloride cation 2ΣC∞v
802 ScF Scandium monofluoride 1ΣC∞v
803 BBr Boron monobromide 1ΣC∞v
804 GaF Gallium monofluoride 1ΣC∞v
805 GaF+ Gallium monofluoride cation 2ΣC∞v
806 AlBr Aluminum monobromide   
807 GaCl Gallium monochloride 1ΣGC∞v
808 GaCl+ Gallium monochloride cation 2ΣC∞v
809 AlI Aluminum monoiodide   
810 GaBr Gallium monobromide   
811 CF Fluoromethylidyne 2ΠC∞v
812 CF- carbon monofluoride anion 3ΣC∞v
813 CF- carbon monofluoride anion 1ΣC∞v
814 CF+ carbon monofluoride cation 1ΣC∞v
815 CCl carbon monochloride 2ΠC∞v
816 CCl- carbon monochloride anion 3ΣC∞v
817 CCl+ carbon monochloride cation 1ΣC∞v
818 SiF silicon monofluoride 2ΠC∞v
819 SiF- silicon monofluoride anion 3ΣC∞v
820 SiF+ silicon monofluoride cation 1ΣC∞v
821 SiCl Clorosilylidyne 2ΠC∞v
822 SiCl- silicon monochloride anion 3ΣC∞v
823 SiCl+ silicon monochloride cation 1ΣC∞v
824 CBr Carbon monobromide 2ΠC∞v
825 GeF Germanium monofluoride 2ΠC∞v
826 GeF+ Germanium monofluoride cation 1ΣC∞v
827 GeCl Germanium monochloride 2ΠC∞v
828 GeCl+ Germanium monochloride cation   
829 SiBr Silicon monobromide 2ΠC∞v
830 SiBr+ Silicon monobromide cation   
831 NF nitrogen fluoride 3ΣC∞v
832 NF nitrogen fluoride 1ΣC∞v
833 NF- nitrogen monofluorine anion 2ΠC∞v
834 NF+ nitrogen monofluoirde cation 2ΠC∞v
835 NCl nitrogen monochloride 3ΣC∞v
836 NCl nitrogen monochloride 1ΣC∞v
837 NCl- nitrogen monochloride anion 2ΠC∞v
838 NCl+ nitrogen monochloride cation 2ΠC∞v
839 PF phosphorus monofluoride 3ΣC∞v
840 PF phosphorus monofluoride 1ΔC∞v
841 PF- phosphorus monofluoride anion 2ΠC∞v
842 PF+ phosphorus monofluoride cation 2ΠC∞v
843 PCl phosphorus chloride 3ΣC∞v
844 PCl phosphorus chloride 1ΣC∞v
845 PCl- phosphorus monochloride anion 2ΠC∞v
846 PCl+ phosphorus monochloride cation 2ΠC∞v
847 AsF Arsenic monofluoride 3ΣC∞v
848 AsF Arsenic monofluoride 1ΔC∞v
849 NBr nitrogen monobromide 3Σ-C∞v
850 AsCl Arsenic monochloride 3ΣC∞v
851 PBr Phosphorus monobromide   
852 FO Oxygen monofluoride 2ΠC∞v
853 FO- flourine oxide anion 1ΣC∞v
854 FO+ fluorine monoxide cation 3ΣC∞v
855 ClO Monochlorine monoxide 2ΠC∞v
856 ClO- chlorine monoxide anion 1ΣC∞v
857 ClO+ chlorine monoxide cation 3ΣC∞v
858 ClO+ chlorine monoxide cation 1ΣC∞v
859 SF Monosulfur monofluoride 2ΠC∞v
860 SF- sulfur monofluoride anion 1ΣC∞v
861 SF+ sulfur monofluoride cation 3ΣC∞v
862 SF+ sulfur monofluoride cation 1ΣC∞v
863 SCl sulfur monochloride 2ΠC∞v
864 SCl- sulfur monochloride anion 1ΣC∞v
865 SCl+ sulfur monochloride cation 3ΣgC∞v
866 SCl+ sulfur monochloride cation 1ΣC∞v
867 BrO Bromine monoxide 2ΠC∞v
868 BrO- Bromine monoxide anion 1ΣC∞v
869 BrO+ Bromine monoxide cation   
870 SeF Selenium monofluoride 2ΠC∞v
871 SBr Sulfur monobromide radical   
872 SBr+ Sulfur monobromide cation   
873 SeCl Selenium monochloride 2ΠC∞v
874 IO Iodine monoxide   
875 SeBr Selenium monobromide   
876 BrCl Bromine monochloride 1ΣC∞v
877 F2 Fluorine diatomic 1ΣgD∞h
878 F2- flourine diatomic anion 2ΣuD∞h
879 F2+ flourine diatomic cation 2ΠgD∞h
880 ClF Chlorine monofluoride 1Σ+C∞v
881 ClF- clorine monofluoride anion 2ΣC∞v
882 ClF+ clorine monofluoride cation 2ΠC∞v
883 Cl2 Chlorine diatomic 1ΣgD∞h
884 Cl2- chlorine diatomic anion 2ΣuD∞h
885 Cl2+ chlorine diatomic cation 2ΠgD∞h
886 BrF Bromine monofluoride 1ΣC∞v
887 BrF- bromine fluoride anion 2ΣC∞v
888 BrF+ bromine fluoride cation 2ΠC∞v
889 BrCl- bromine chloride anion 2ΣC∞v
890 BrCl+ bromine chloride cation 2ΠC∞v
891 IF Iodine monofluoride 1ΣC∞v
892 Br2 Bromine diatomic 1ΣgD∞h
893 Br2- bromine diatomic anion 2ΣuD∞h
894 Br2+ bromine diatomic cation 2ΠgD∞h
895 ICl Iodine monochloride 1ΣC∞v
896 IBr Iodine monobromide 1ΣC∞v
897 I2 Iodine diatomic 1ΣgD∞h
898 I2+ Iodine diatomic cation 2ΠgD∞v
899 HCF Fluoromethylene 1A'Cs
900 HCF Fluoromethylene 3A"Cs
901 HCCl Chloromethylene 1A'Cs
902 HCCl Chloromethylene 3A"Cs
903 HSiF fluorosilylene   
904 HSiCl Chlorosilylene   
905 HSiBr monobromosilylene   
906 CHBr bromomethylene 1A'Cs
907 CHBr bromomethylene 3A"Cs
908 HOF Hypofluorous acid 1A'Cs
909 DOCl Hypochlorous acid-d 1A'Cs
910 HOCl hypochlorous acid 1A'Cs
911 HOCl+ hypochlorous acid cation   
912 HOBr Hypobromous acid 1A'Cs
913 HOBr+ Hypobromous acid cation 2A"Cs
914 HOI Hypoiodous acid   
915 F2H+ Fluorine, protonated 1A'Cs
916 FHF- Hydrogen difluoride anion 1ΣgD∞h
917 ClFH+ Chlorine fluoride, F-protonated   
918 FClH+ Chlorine fluoride, Cl-protonated   
919 Cl2H+ Chlorine, protonated 1A'Cs
920 CH2Br bromomethyl radical 2A'Cs
921 CH2Br bromomethyl radical   
922 CH2F fluoromethyl radical 2ACs
923 CH2F+ fluoromethyl cation   
924 CH2Cl+ chloromethyl cation   
925 CH2Cl chloromethyl radical 2A'Cs
926 CH2Cl chloromethyl radical 2B1C2v
927 NH2F monofluoroamine 1A'Cs
928 NH2Cl chloramine 1A'Cs
929 H2F2 Hydrogen fluoride dimer 1AgCs
930 CH3F+ methyl fluoride cation   
931 CD3F methylfluoride-d3 1A1C3v
932 CH3F Methyl fluoride 1A1C3v
933 CD3Cl methyl chloride d3 1A1C3v
934 CH3Cl Methyl chloride 1A1C3v
935 CH3Cl+ Methyl chloride cation   
936 SiH3F monofluorosilane 1A1C3v
937 SiH3Cl chlorosilane 1A1C1
938 CH3Br methyl bromide 1A1C3v
939 GeH3F monofluorogermane   
940 GeH3Cl monochlorogermane   
941 SiH3Br bromosilane 1A1C3v
942 CH3I methyl iodide 1A1C3v
943 SiH3I Silyl Iodide   
944 NH3Cl+ protonated monochloroammonia   
945 CH3ClH+ methyl chloride, protonated   
946 NH4Cl Ammonium chloride   
947 LiNe+ Lithium Neon cation   
948 Ne2 Neon diatomic 1ΣgD∞h
949 Ne2+ Neon diatomic cation 2ΣuD∞h
950 Ar2 Argon diatomic 1SgD∞h
951 Ar2+ Argon diatomic cation 2ΣuD∞h
952 Li3 Lithium trimer 2B2C2v
953 Li3+ Lithium trimer cation 1A1'D3h
954 C3 carbon trimer 1ΣgD∞h
955 C3 carbon trimer 1A1C2v
956 C3+ carbon trimer cation 2ΣuD∞h
957 SiC2 Silicon dicarbide   
958 C3H3 cyclopropenyl radical 2A'Cs
959 C3H3 Propargyl radical 2B1Cs
960 C3H3- Propargyl anion 1A'Cs
961 C3H3+ cyclopropenyl cation 1A1D3h
962 C3H3+ Propargyl cation 1A1C2v
963 C3H4 cyclopropene 1A1C2v
964 CH2CCH2 allene 1A1D2d
965 CH3CCH propyne 1A'C3v
966 C3H5 Allyl radical 2A2C2v
967 C3H5+ Allyl cation 1A1C2v
968 CH3CHCH 1-propenyl radical 2A'Cs
969 Zn(CH3)2 dimethyl zinc 1A1GD3d
970 C3H6 Cyclopropane 1A1'D3h
971 CH2CHCH3 Propene 1A'Cs
972 C3H7 n-Propyl radical 2A"C1
973 C3H7+ cyclopropane, protonated   
974 CH3CHCH3 Isopropyl radical 2AC2
975 CH3CHCH3+ Isopropyl cation 1AC2
976 C3H8 Propane 1A1C2v
977 SiH2(CH3)2 dimethylsilane 1A1C2v
978 Si3H8 trisilane   
979 LiCN lithium cyanide 1ΣC*V LiCN
980 LiCN lithium cyanide 1A'Cs
981 LiCN lithium cyanide 1ΣC*V LiNC
982 NaCN Sodium Cyanide 1ΣC∞v
983 NaCN Sodium Cyanide 1ACs
984 NaCN Sodium Cyanide 1ΣC∞v
985 KCN Potassium cyanide 1ΣC∞v
986 KCN Potassium cyanide 1ΣC∞v
987 KCN Potassium cyanide 1A'Cs
988 ZnCN Zinc monocyanide 2ΣC∞v
989 ZnNC Zinc isocyanide 2ΣC∞v
990 AlCN Aluminum monocyanide   
991 AlNC Aluminum isocyanide   
992 CN2 3H-Diazirin-3-ylidene 1A1C2v
993 CNN Diazocarbene   
994 NCN Cyanoimidogen 3ΣgD∞h
995 NCN Cyanoimidogen 1ΣgD∞h
996 N3 azide radical 2ΠgD∞h
997 N3- azide anion 1ΣGD∞h
998 N3+ azide cation 3ΣgD∞h
999 N3+ azide cation 3ΣC∞v
1000 HCCN cyanomethylene 3A"Cs
1001 HCCN cyanomethylene 3ΣC∞v
1002 HCCN cyanomethylene   
1003 HN3 hydrogen azide 1A'Cs
1004 HN3+ Hydrazoic acid cation   
1005 HNCNH diiminomethane 1AC2
1006 CH2N2 diazirine 1A1C2v
1007 NH2CN cyanamide 1A1C2v
1008 HNNNH+ 1,2-Triazadienium   
1009 NH2NN+ hydrazoic acid, protonated   
1010 CH3CN Acetonitrile 1A1C3v
1011 CH3CN- acetonitrile anion 2EC3v
1012 CH3CN- acetonitrile anion 2A'Cs
1013 CH3CN+ Acetonitrile cation 2EC3v
1014 CH3CN+ Acetonitrile cation 2A"Cs
1015 CH3NC methyl isocyanide 1A1C3v
1016 CHNCH2 2H-Azirine   
1017 CHNHCH 1H-Azirine   
1018 H2CCNH Ethenimine   
1019 H2CNCH methyleneaminomethylene   
1020 HCCNH2 Ethynamine   
1021 HCNCH2+ 2H-Azirine cation   
1022 HNCNH2+ diiminomethane, protonated 1A'Cs
1023 NCNH3+ Cyanamide, protonated 1A1C3v
1024 NH2CNH+ cyanamide, cn protonated   
1025 NH3CN+ cyanamide, amine protonated   
1026 CH2CHNH vinylazine 2A"CS cis
1027 CH2CHNH vinylazine 2A"CS trans
1028 CH3CHN methylmethaniminyl radical 2A'Cs
1029 NHCHNH2 aminomethanimine 1AC1
1030 C2H5N Aziridine 1A'C1
1031 CH2CHNH2 aminoethene 1AC1
1032 CH2NCH3 N-methylmethanimine 1A'Cs
1033 CH3CHNH ethanimine 1A'CS NH up
1034 CH3CHNH ethanimine 1A'CS NH down
1035 C2H5NH+ Protonated Aziridine 1A1C2v
1036 C2H6N+ aziridine, protonated 1A1C2v
1037 NH2CH2NH2 diaminomethane 1A1C2v
1038 CH3CH2NH2 Ethylamine 1A'Cs
1039 CH3CH2NH2 Ethylamine   
1040 CH3NHCH3 Dimethylamine 1A'Cs
1041 CH3PHCH3 dimethylphosphine 1A'Cs
1042 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1043 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1044 Li2O dilithium oxide 1ΣgD∞h
1045 Li2O+ dilithium oxide cation 2ΠD∞h
1046 Li2S dilithium sulfide 1ΣGD∞h
1047 Li2S dilithium sulfide 1A1C2v
1048 Na2O disodium monoxide 1ΣgLinear
1049 Na2O disodium monoxide 1A1C2v
1050 Na2S Sodium sulfide   
1051 Na2S Sodium sulfide   
1052 LiO2 Lithium dioxide   
1053 NaO2 Sodium superoxide   
1054 CCO Dicarbon monoxide 3ΣC∞v
1055 CCO Dicarbon monoxide 1ΠC∞v
1056 CNO- fulminate 1ΣC∞v
1057 NCO isocyanato radical 2ΠC∞v
1058 NCO- cyanate 1ΣC∞v
1059 SCN thiocyanato radical 2ΠC∞v
1060 SCN- thiocyanide anion 1ΣC∞v
1061 BO2 Boron dioxide 2A'D∞h
1062 BO2- Boron dioxide anion 1ΣgD∞h
1063 BO2+ Boron dioxide cation 3ΣgD∞h
1064 N2O Nitrous oxide 1ΣC∞v
1065 N2O- Nitrous oxide anion 2A'Cs
1066 N2O+ Nitrous oxide cation 2ΠC∞v
1067 NNS Nitrogen sulfide 1ΣC∞v
1068 PPO Phosphorus oxide phosphide 1ΣC∞v
1069 CO2 Carbon dioxide 1ΣgD∞h
1070 CO2- Carbon dioxide anion 2A1C2v
1071 CO2+ Carbon dioxide cation 2ΠgD∞h
1072 CO2+ Carbon dioxide cation 2ΠC∞v
1073 OCS Carbonyl sulfide 1ΣC∞v
1074 OCS+ Carbonyl sulfide cation 2ΠC∞v
1075 SiO2 silicon dioxide 1ΣgD∞h
1076 CS2 Carbon disulfide 1ΣgD∞h
1077 CS2- Carbon disulfide anion 2A1C2v
1078 CS2+ Carbon disulfide cation 2ΠD∞h
1079 TiO2 Titanium dioxide 1A1C2v
1080 SiS2 Silicon disulfide 1ΣGD∞h
1081 GeO2 Germanium dioxide 1ΣgD∞h
1082 OCSe Carbonyl selenide 1ΣC∞v
1083 SCSe Carbon sulfide selenide   
1084 GeS2 Germanium disulfide 1ΣGD∞h
1085 CSe2 Carbon diselenide 1A1D∞h
1086 SCTe Carbon sulfide Telluride   
1087 NO2 Nitrogen dioxide 2A1C2v
1088 NO2- Nitrogen dioxide anion 1A1C2v
1089 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1090 NSO sulfinyl amidogen   
1091 PO2 Phosphorus dioxide 2A1C2v
1092 PO2- Phosphorus dioxide anion 1A1C2v
1093 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1094 SNO Nitrogen oxide sulfide   
1095 AsO2 Aresenic dioxide 2A1C2v
1096 O3 Ozone 1A1Cs
1097 O3- Ozone anion 2B1C2v
1098 O3+ Ozone cation 2A1C2v
1099 SO2 Sulfur dioxide 1A1C2v
1100 SO2- Sulfur dioxide anion 2B1C2v
1101 SO2+ Sulfur dioxide cation 2A1C2v
1102 SSO Disulfur monoxide 1A'Cs
1103 S3 Sulfur trimer 1A1C2v
1104 S3 Sulfur trimer   
1105 S3- Sulfur trimer anion 2B1C2v
1106 S3+ Sulfur trimer cation 2B2C2v
1107 SeO2 Selenium dioxide 1A1C2v
1108 SeO2+ Selenium dioxide cation 2A1C2v
1109 TeO2 Tellurium Dioxide   
1110 HCCO ketenyl radical 2ΠC∞v
1111 HCCO ketenyl radical 2A"Cs
1112 HCNO fulminic acid 1ΣC∞v
1113 HCNO fulminic acid 1A'Cs
1114 HNCO Isocyanic acid 1A'Cs
1115 HOCN cyanic acid 1A'Cs
1116 HNCS Isothiocyanic acid   
1117 HNCS Isothiocyanic acid   
1118 HSCN thiocyanic acid 1A'Cs
1119 HCO2- formate anion 1A1C2v
1120 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1121 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1122 HCOO formate neutral radical 2A'Cs
1123 HOCO Hydrocarboxyl radical 1A'cis
1124 HOCO Hydrocarboxyl radical 1A'trans
1125 HOCO+ Hydrocarboxyl cation 1A'Cs
1126 HNO2 Nitrous acid 1A'Cs
1127 HNO2+ nitrous acid cation 2A'Cs
1128 O3H+ protonated ozone 1A'Cs
1129 O3H+ protonated ozone   
1130 SO2H+ protonated sulfur dioxide 1A'Cs
1131 C2H2O Oxirene 1A1C2v
1132 CH2CO Ketene 1A1C2v
1133 CH2CO+ Ketene cation 2B1C2v
1134 HCCOH ethynol 1A'Cs
1135 CH2CS Thioketene   
1136 Be(OH)2 Beryllium hydroxide   
1137 Be(OH)2 Beryllium hydroxide   
1138 Be(OH)2 Beryllium hydroxide   
1139 Mg(OH)2 Magnesium dihydroxide 1AC2
1140 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1141 NH2NO Nitrosamide 1AC1
1142 CH2O2 Dioxirane 1A1C2v
1143 H2COO Dioxymethyl radical 2A'Cs
1144 H2COO+ dioxymethyl cation 2A'Cs
1145 HCOOH Formic acid 1A'Cs
1146 HCOOH Formic acid   
1147 H2O3 Hydrogen trioxide 1AC2
1148 HSSSH trisulfane 1AC2
1149 HSSSH trisulfane 1A'Cs
1150 NaOCH3 Sodium methoxide 1A1C3v
1151 CH2BOH hydroxy(methylene)borane 1A'Cs
1152 BH3CO Borane carbonyl 1A1C3v
1153 CH3BO Borane, methyloxo- 1A1C3v
1154 CH2CHO Vinyloxy radical 2A"Cs
1155 CH2COH+ ketene, protonated   
1156 CH3CO Acetyl radical 2A'Cs
1157 CH3CO+ acetyl cation 1A1C3v
1158 CH2NOH formaldoxime 1A'Cs
1159 CH3NO nitrosomethane 1A'Cs
1160 CHONH2 formamide 1A'Planar
1161 CHONH2 formamide 1ANon-Planar
1162 CNOH3 1,2-oxaziridine 1AC1
1163 HOCHNH hydroxymethylimine 1A'CS H all up
1164 HOCHNH hydroxymethylimine 1A'CS OH down
1165 HOCHNH hydroxymethylimine 1A'CS CH up
1166 CHSNH2 thioformamide   
1167 NHCHSH Methanimidothioic acid   
1168 CH2OOH CH2OOH radical 2AC1
1169 CH3OO methylperoxy radical 2A"Cs
1170 CH3OO- methylperoxy anion 1A'Cs
1171 CH3OO+ methylperoxy cation 1A'Cs
1172 C2H4O Ethylene oxide 1A1C2v
1173 C2H4O+ ethylene oxide cation   
1174 CH2CHOH ethenol 1A'Cs
1175 CH3CHO Acetaldehyde 1A'Cs
1176 CH3CHO+ acetaldehyde cation   
1177 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1178 C2H4S Thiirane 1A1C2v
1179 CH2CHSH Ethenethiol   
1180 CH3CHS Thioacetaldehyde 1A'C1
1181 H2CONH2+ protonated formamide 1A'Cs
1182 NH2CHOH+ Formamide, O-protonated   
1183 CH2(OH)2 methanediol 1AC2
1184 CH3OOH Methyl peroxide 1AC1
1185 CH3SSH Hydrogen methyl disulfide   
1186 HSCH2SH Methanedithiol   
1187 H2OH2CO water formaldehyde dimer 1AC1
1188 C2H4OH+ ethylene oxide, protonated 1A'Cs
1189 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1190 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1191 CH3CH2O Ethoxy radical 2A'Cs
1192 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1193 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1194 CH3OCH2 methoxymethyl radical 2AC1
1195 NH2CH2OH aminomethanol   
1196 CH3CH2OH Ethanol 1A'Cs
1197 CH3OCH3 Dimethyl ether 1A1C2v
1198 CH3CH2SH ethanethiol 1A'Cs
1199 CH3CH2SH ethanethiol 1AC1
1200 CH3SCH3 Dimethyl sulfide 1A1C2v
1201 CH3SCH3+ dimethyl sulfide cation   
1202 CH3SeCH3 dimethylselenide 1A1C2v
1203 CH3OHH2O methanol water dimer 1A'C1
1204 H2OCH3OH water methanol dimer 1AC1
1205 CuF2 Copper difluoride 2ΠgD∞h
1206 ZnF2 Zinc difluoride 1ΣGD∞h
1207 CNF iso cyanogen fluoride 1ΣC∞v
1208 FCN Cyanogen fluoride 1ΣC∞v
1209 ClCN chlorocyanogen 1ΣC∞v
1210 BrCN Cyanogen bromide 1ΣC∞v
1211 ICN Cyanogen iodide 1ΣC∞v
1212 FBO Boron monofluoride monoxide   
1213 BeF2 Beryllium fluoride 1ΣgD∞h
1214 MgF2 Magnesium fluoride 1ΣgD∞h
1215 BeCl2 Beryllium chloride 1ΣgD∞h
1216 MgCl2 Magnesium dichloride 1ΣgC2v
1217 CaCl2 Calcium Chloride 1ΣgD∞h
1218 ZnCl2 Zinc dichloride 1ΣGD∞h
1219 ZnCl2 Zinc dichloride 1A1C2v
1220 BeBr2 Beryllium bromide   
1221 CaBr2 Calcium dibromide   
1222 FCO Carbonyl fluoride 2A'Cs
1223 FCO+ Carbonyl fluoride cation 1ΣC∞v
1224 ClCO carbonyl monochloride 2A'Cs
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 Cl3- trichloride anion 1ΣgD∞h
1281 Br3- tribromide anion   
1282 I3- triiodide   
1283 SFCl Sulfur chloride fluoride   
1284 HCCF Fluoroacetylene 1ΣC∞v
1285 HCCF+ fluoroacetylene cation 2ΠC∞v
1286 HCCCl Chloroacetylene 1ΣC∞v
1287 HCCBr bromoacetylene 1ΣC∞v
1288 HFCO formyl fluoride 1A'Cs
1289 HFCO+ formyl fluoride cation 2A'Cs
1290 COHCl Formyl chloride 1A'Cs
1291 COHBr Formyl bromide 1A'Cs
1292 BHF2 Difluoroborane 1A1C2v
1293 BHCl2 Borane, dichloro- 1A1C2v
1294 CHCl2 dichloromethyl radical 2B1C2v
1295 CHCl2 dichloromethyl radical 2A'Cs
1296 CHF2 difluoromethyl radical 2ACs
1297 CHF2+ difluoromethyl cation   
1298 CHFCl Chlorofluoromethyl radical   
1299 CHFCl+ Chlorofluoromethyl cation   
1300 CHCl2+ dichloromethyl cation   
1301 CHBr2 dibromomethyl radical   
1302 HOClO Chlorous acid 1AC1
1303 NHF2 difluoramine   
1304 NHCl2 dichloroamine   
1305 CH2F2 Methane, difluoro- 1A1C2v
1306 CH2FCl fluorochloromethane 1A'Cs
1307 SiH2F2 difluorosilane   
1308 CH2Cl2 Methylene chloride 1A1C2v
1309 CH2BrF Methane, bromofluoro- 1A'Cs
1310 CH2BrCl Methane, bromochloro- 1A'Cs
1311 CH2FI fluoroiodomethane   
1312 CH2Br2 dibromomethane 1A1C2v
1313 CH2ClI chloroiodomethane   
1314 CH2I2 Diiodomethane   
1315 SiH2Cl2 dichlorosilane 1A1C2v
1316 CH3MgBr Methyl Magnesium Bromide   
1317 CH2CHF Ethene, fluoro- 1A'Cs
1318 C2H3Cl Ethene, chloro- 1A'Cs
1319 C2H3I Vinyl iodide   
1320 CH2FOH fluoromethanol   
1321 CH3OCl methyl hypochlorite 1A'Cs
1322 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1323 CHClCH3 1-chloroethyl radical 2AC1
1324 C2H5F fluoroethane 1A'Cs
1325 CH3CH2Cl Ethyl chloride 1A'Cs
1326 C2H5Br Ethyl bromide 1A'Cs
1327 C2H5I Ethyl iodide   
1328 KrF2 Krypton difluoride 1ΣGD∞h
1329 XeF2 Xenon difluoride   
1330 B4H10 Tetraborane(10) 1A1C2v
1331 C4 Carbon tetramer 3ΣgD∞h
1332 C4 Carbon tetramer   
1333 C4+ Carbon tetramer cation 2ΠgD∞h
1334 C4H2 Diacetylene 1ΣgD∞h
1335 C4H2+ diacetlyene cation 2ΠgD∞h
1336 C2H3CCH 1-Buten-3-yne 1A'C1
1337 C4H4 cyclobutadiene 1AgD2h
1338 C4H4 Tetrahedrane   
1339 H2CCCCH2 Butatriene 1AgD2h
1340 C4H6 1-Methylcyclopropene 1AC1
1341 C4H6 Cyclobutene 1A1C2v
1342 C4H6 Methylenecyclopropane 1A1C2v
1343 CH2CCHCH3 1,2-Butadiene 1A'C1
1344 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1345 CH2CHCHCH2 1,3-Butadiene 1AC2
1346 CH3CCCH3 2-Butyne 1A1'D3h
1347 CHCCH2CH3 1-Butyne 1A'Cs
1348 CH3CHCHCH2 methylallyl radical 2A"Cs
1349 C4H8 methylcyclopropane 1A'Cs
1350 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1351 CH2CHCH2CH3 1-Butene 1AC1
1352 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1353 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1354 Al(CH3)3 trimethyl aluminum 1A'C3h
1355 C(CH3)3 Tert-butyl radical 2A"C3v
1356 CH2CH(CH3)2 Isobutyl radical 2A'C1
1357 CH3CHCH2CH3 2-Butyl radical 1AC1
1358 CH3CH(CH3)CH3 Isobutane 1A1C3v
1359 CH3CH2CH2CH3 Butane 1AgAnti
1360 CH3CH2CH2CH3 Butane 1AGauche
1361 Li3N trilithium nitride 1A'D3h
1362 Li3N trilithium nitride 1A1C3v
1363 C2N2 Cyanogen 1ΣgD∞h
1364 C2N2+ Cyanogen cation 2ΠgD∞h
1365 P4 Phosphorus tetramer 1A1Td
1366 As4 Arsenic tetramer 1A1Td
1367 HCCCN Cyanoacetylene 1ΣC∞v
1368 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1369 H2CNCN cyanamide, methylene   
1370 HNCCNH Ethenediimine   
1371 C3H3N acrylonitrile 1A'Cs
1372 C3H3N+ acrylonitrile cation 2A"Cs
1373 CH3N3 methyl azide 1A'Cs
1374 NH2CCNH2 Diaminoacetylene 1AC2
1375 NH2CCNH2 Diaminoacetylene 1A1D2d
1376 NH2CH2CN Aminoacetonitrile 1A'Cs
1377 CH3NHN2+ methyl azide, protonated 1AC1
1378 C2H5CN ethyl cyanide 1A'Cs
1379 CH5N3 Guanidine 1AC1
1380 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1381 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1382 H2NCHCHNH2 diaminoethylene   
1383 CH6N3+ guanidinium 1A1'D3h
1384 CH6N3+ guanidinium 1A1D3
1385 C3H7N Cyclopropylamine 1A'C1
1386 CH7N3 triaminomethane   
1387 C4H8 cyclobutane 1A1D2d
1388 C2H8N2 Ethylenediamine 1AgC2h
1389 CH3NHNHCH3 dimethyl hydrazine 1AC2
1390 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1391 N(CH3)3 Trimethylamine 1A1C3v
1392 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1393 P(CH3)3 trimethylphosphine 1A1C3v
1394 N(SiH3)3 trisilylamine   
1395 As(CH3)3 trimethyl arsine 1A1C3v
1396 (CH3)3NH+ protonated trimethyl amine   
1397 C3H7NH3+ n-propylamine, protonated 1A'Cs
1398 K2O2 dipotassium dioxide   
1399 C3O Tricarbon monoxide 1ΣC∞v
1400 B2O2 Diboron dioxide 1ΣgD∞h
1401 ONNO NO dimer 1Agtrans C2H
1402 ONNO NO dimer 1A1cis C2V
1403 S2N2 Disulfur dinitride 1AGD2h
1404 CO3 Carbon trioxide 1A1C2v
1405 CO3-- carbonate 1A1'D3h
1406 CS3-- Carbonotrithioate   
1407 NO3 Nitrogen trioxide 2B2one short, two long
1408 NO3- nitrate anion 1A1'D3h
1409 NO3+ nitrogen trioxide cation 1A1C2v
1410 NO3+ nitrogen trioxide cation 1A1'D3h
1411 SO3 Sulfur trioxide 1A1'D3h
1412 SO3- Sulfur trioxide anion 2A1pyramidal
1413 SO3- Sulfur trioxide anion 2A2"planar
1414 SO3-- Sulfate dianion   
1415 SO3+ Sulfur trioxide cation 2A2'D3h
1416 SeO3 selenium trioxide 1A1'D3h
1417 S4 Sulfur tetramer   
1418 S4 Sulfur tetramer   
1419 S4 Sulfur tetramer   
1420 TeO3 Tellurium trioxide   
1421 HCO3- bicarbonate anion   
1422 HNO3 Nitric acid 1A'Cs
1423 HSO3 Hydroxysulfonyl radical 2AC1
1424 NH2NO2 nitramide 1A'Cs
1425 C3H2O Propadienal   
1426 C3H2O Propadienal   
1427 C2H2O2 Ethanedial 1AgC2h
1428 H2CO3 Carbonic acid 1A1C2v
1429 H2NO3+ Nitric Acid, Protonated 1A1C2v
1430 H2SO3 Sulfurous acid 1A'Cs
1431 C2H3NO Nitrosoethylene   
1432 CH3NCO methylisocyante   
1433 HOCH2CN cyanomethanol   
1434 CH3COO- acetate anion 1A'eclipsed
1435 CH3NO2 Methane, nitro- 1A'Cs
1436 CH3ONO Methyl nitrite 1A'C1
1437 NH2COOH Carbamic acid 1A'Cs
1438 NH2COOH Carbamic acid 1AC1
1439 H3BO3 Boric acid 1A'C3h
1440 H3AlO3 Aluminum hydroxide   
1441 H3CO3+ carbonic acid, protonated 1A'C3h
1442 C3H4O 2-Propyn-1-ol 1A'Cs
1443 C3H4O allenol 1A'Cs
1444 C3H4O Cyclopropanone 1A1C2v
1445 C3H4O Methylketene 1A'Cs
1446 CH2CHCHO Acrolein 1A'Cs
1447 CH2CHCHO Acrolein   
1448 NH2CONH2 Urea 1AC2
1449 NH2CONH2 Urea 1A'Cs
1450 NH2CONH2 Urea 1A1C2v
1451 NH2CSNH2 Thiourea 1AC2
1452 C2H4O2 1,3-dioxetane 1AgD2h
1453 CH3COOH Acetic acid 1A'Cs
1454 CH3OCHO methyl formate 1A'Cs
1455 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1456 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1457 NH3COOH+ protonated Carbamic acid 1A'Cs
1458 H2OHCOOH Water formic acid dimer 1 1AC1
1459 H2OHCOOH Water formic acid dimer 2 1AC1
1460 HCOOHH2O Formic acid water dimer 1AC1
1461 CH3COCH2 Acetonyl radical 2A"Cs
1462 CH2C(OH)NH2 1-amino vinyl alchohol   
1463 CH3C(OH)=NH Ethaninidic acid   
1464 CH3CHNOH Acetaldoxime 1A'CS trans
1465 CH3CHNOH Acetaldoxime 1A'CS cis
1466 CH3CONH2 Acetamide 1A'C1
1467 HCONHCH3 N-methylformamide 1A'CS cis
1468 HCONHCH3 N-methylformamide 1A'CS trans
1469 CH3CSNH2 Ethanethioamide   
1470 CH5N2O+ urea, N-protonated 1A'Cs
1471 H2NCOHNH2+ urea, protonated 1A'Cs
1472 C2H5OO ethylperoxy radical 2A'Cs
1473 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1474 C3H5OH Cyclopropanol 1AC1
1475 C3H6O 2-Propen-1-ol 1AC1
1476 C3H6O Acetone enol 1A'Cs
1477 C3H6O Oxetane 1A1C2v
1478 C3H6O Oxetane 1A'Cs
1479 C3H6O Propylene oxide 1AC1
1480 CH3CH2CHO Propanal 1A'Cs
1481 CH3COCH3 Acetone 1A1C2v
1482 CH3COCH3- acetone anion 2A'Cs
1483 C3H6S Thietane 1A'Cs
1484 C3H6S Thiirane, methyl- 1AC1
1485 CH3CSCH3 Thioacetone 1A1C2v
1486 C2H6O2 1,2-Ethanediol 1AgC2h
1487 CH3OOCH3 dimethylperoxide 1AgC2h
1488 CH3OOCH3 dimethylperoxide 1AC2
1489 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1490 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1491 CH3SSCH3 Disulfide, dimethyl 1AC2
1492 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1493 C3H7OH 1-Propanol 1A'Cs
1494 C3H7OH 1-Propanol   
1495 CH3CHOHCH3 Isopropyl alcohol 1AC1
1496 CH3OC2H5 Ethane, methoxy- 1A'Cs
1497 C3H7SH 1-Propanethiol 1A'Cs
1498 CH3CHSHCH3 2-Propanethiol 1A'Cs
1499 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1500 H2OCH3OCH3 water dimethylether dimer 1AC1
1501 Li2F2 Lithium fluoride dimer   
1502 Na2Cl2 Disodium dichloride 1AgC2h
1503 C2F2 difluoroacetylene 1ΣgD∞h
1504 C2Cl2 dichloroacetylene 1ΣgC2h
1505 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1506 FNO2 Nitryl fluoride 1A1C2v
1507 FONO Nitrosyl hypofluorite 1A'CS cis
1508 ClNO2 Nitryl chloride 1A1C2v
1509 ClONO chlorine nitrite 1A'CS cis
1510 BrONO Bromine nitrite 1A'CS trans
1511 N2F2 (Z)-Difluorodiazene 1A1C2v
1512 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1513 CF2O Carbonic difluoride 1A1C2v
1514 CF2O+ Carbonic difluoride cation   
1515 COFCl Carbonic chloride fluoride 1A'Cs
1516 CCl2O Phosgene 1A1C2v
1517 Cl2CS Thiophosgene 1A1C2v
1518 COBr2 Carbonic dibromide 1A1C2v
1519 BF3 Borane, trifluoro- 1A'D3h
1520 BF3- Borane, trifluoro- anion 2A1D3h
1521 BF3- Borane, trifluoro- anion 2A1C3v
1522 BF3+ boron trifluoride cation 2A2'D3h
1523 BF3+ boron trifluoride cation 2B2C2v
1524 BF3+ boron trifluoride cation   
1525 AlF3 Aluminum trifluoride 1A1'D3h
1526 BClF2 Chlorodifluoroborane   
1527 AlF2Cl Aluminum chloride difluoride 1A1C2v
1528 ScF3 Scandium trifluoride 1A1'D3h
1529 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1530 BCl3 Borane, trichloro- 1A1'D3h
1531 BCl3+ Boron Trichloride cation   
1532 GaF3 Gallium trifluoride 1A1'D3h
1533 AlCl3 Aluminum trichloride 1A1'D3h
1534 GaCl3 Gallium trichloride 1A1'D3h
1535 BBr3 Boron tribromide 1A1'D3h
1536 ClO3- chlorate anion 1A1C3v
1537 CF3 Trifluoromethyl radical 2A1C3v
1538 CF3- Trifluoromethyl anion 1A1C3v
1539 CF3+ Trifluoromethyl cation 1A1'D3h
1540 CF2Cl difluorochloromethyl radical   
1541 SiF3 Silicon trifluoride radical 2A1C3v
1542 SiF3+ Silicon trifluoride cation 1A1'D3h
1543 CFCl2 dichlorofluoromethyl radical   
1544 CCl3 Trichloromethyl radical 2A1C3
1545 CCl3- Trichloromethyl anion 1A1C3v
1546 CCl3+ Trichloromethyl cation 1A1'D3h
1547 SiCl3 trichlorosilyl radical 2A1C3v
1548 SiCl3+ trichlorosilyl cation 1A1'D3h
1549 CBr3 tribromomethyl radical   
1550 FOOF Perfluoroperoxide 1AC2
1551 ClO2F Chloryl fluoride 1A'Cs
1552 F2SO Thionyl Fluoride 1A'Cs
1553 ClOOCl Dichlorine dioxide 1AC2
1554 FSSF Difluorodisulfane 1AC2
1555 S2F2 Thio-thionyl fluoride 1A'Cs
1556 SOCl2 thionyl chloride 1A'Cs
1557 SSCl2 Thiothionyl chloride   
1558 SeOCl2 selenium oxychloride 1A'Cs
1559 NF3 Nitrogen trifluoride 1A1C3v
1560 NF3- Nitrogen trifluoride anion 2A1C3v
1561 NF3- Nitrogen trifluoride anion 2ACs
1562 NF3+ Nitrogen trifluoride cation 2A1C3v
1563 PF3 Phosphorus trifluoride 1A1C3v
1564 NCl3 nitrogen trichloride 1A1C3v
1565 AsF3 Arsenic trifluoride 1A1C3v
1566 PCl3 Phosphorus trichloride 1A1C3v
1567 SbF3 Antimony Trifluoride   
1568 AsCl3 Arsenous trichloride 1A1C3v
1569 SbCl3 Antimony Trichloride   
1570 NBr3 Nitrogen Tribromide 1A1C3v
1571 PBr3 Phosphorus tribromide 1A1C3v
1572 NI3 Nitrogen triiodide   
1573 PI3 Phosphorus triiodide   
1574 ClSSCl Disulfur dichloride 1AC2
1575 SF3 Sulfur trifluoride 2A'Cs
1576 ClF3 Chlorine trifluoride 1A1'D3h
1577 ClF3 Chlorine trifluoride 1A1C2v
1578 BrF3 Bromine trifluoride 1A1C2v
1579 IF3 iodone trifluoride   
1580 HClO3 Chloric Acid 1A'Cs
1581 HClO3 Chloric Acid 1AC1
1582 CHF3 Methane, trifluoro- 1A1C3v
1583 CHF2Cl difluorochloromethane 1A'Cs
1584 SiHF3 trifluorosilane   
1585 CHFCl2 fluorodichloromethane 1A'Cs
1586 CDCl3 trichloromethane-d 1A1C3v
1587 CHCl3 Chloroform 1A1C3v
1588 CHBrF2 Methane, bromodifluoro- 1A'Cs
1589 SiHCl3 Trichlorosilane 1A1C3v
1590 CHFClBr fluorochlorobromomethane 1AC1
1591 CHBrCl2 Methane, bromodichloro- 1A'Cs
1592 CHF2I difluoroiodomethane   
1593 CHBr2F dibromofluoromethane   
1594 CHFClI fluorochloroiodomethane   
1595 CHClBr2 Methane, dibromochloro- 1A'Cs
1596 CHBr3 bromoform 1A1C3v
1597 NF3H+ protonated nitrogen trifluoride 1A1C3v
1598 AsF3H+ Arsenic trifluoride, protonated   
1599 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1600 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1601 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1602 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1603 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1604 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1605 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1606 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1607 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1608 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1609 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1610 CH3COF Acetyl fluoride 1A'NULL
1611 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1612 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1613 CH3COCl Acetyl Chloride 1A'Cs
1614 C2H4F2 1,2-difluoroethane 1AgC2H anti
1615 C2H4F2 1,2-difluoroethane 1AC2 gauche
1616 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1617 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1618 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1619 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1620 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1621 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1622 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1623 CH2BrCH2Cl 1-bromo-2-chloroethane   
1624 CH2BrCH2Cl 1-bromo-2-chloroethane   
1625 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1626 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1627 CH2CHCH2F Allyl Fluoride   
1628 CH2CHCH2F Allyl Fluoride   
1629 CH3CHCHF trans-1-Fluoro-1-propene   
1630 C3H5Cl 1-Propene, 3-chloro- 1AC1
1631 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1632 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1633 CH2FCH2OH 2-fluoroethanol   
1634 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1635 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1636 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1637 CH2FCH2CH3 1-Fluoropropane   
1638 CH3CHFCH3 2-Fluoropropane 1A'Cs
1639 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1640 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1641 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1642 CH3CH2CH2Br n-propyl bromide 1A'Cs
1643 CH3CHBrCH3 i-propyl bromide 1A'Cs
1644 B5H9 pentaborane9   
1645 C5H4 pentatetraene   
1646 C5H5 cyclopentadienyl radical 2B1C2v
1647 C5H5- cylopentadienyl anion 1A1'D5h
1648 C5H6 1,3-Cyclopentadiene 1A1C2v
1649 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1650 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1651 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1652 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1653 C5H6 Cyclopropylacetylene 1A'C1
1654 C5H6 Propellane 1A1D3h
1655 C5H7 cyclopentenyl radical 2A2C2v
1656 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1657 C5H8 1,2-Pentadiene 1A'C1
1658 C5H8 1,3-Pentadiene, (E)- 1A'C1
1659 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1660 C5H8 1,4-Pentadiene 1AC2
1661 C5H8 1-pentyne 1A'Cs
1662 C5H8 2,3-Pentadiene 1AC1
1663 C5H8 Bicyclo[1.1.1]pentane   
1664 C5H8 Cyclobutane, methylene- 1A'Cs
1665 C5H8 Cyclopentene 1A'Cs
1666 C5H8 Ethenylcyclopropane 1A'Cs
1667 C5H10 1-Butene, 2-methyl- 1AC1
1668 C5H10 2-Butene, 2-methyl- 1A'Cs
1669 C5H10 2-Pentene, (E)- 1A'Cs
1670 C5H10 2-Pentene, (Z)- 1AC1
1671 C5H10 Cyclopentane 1AC1
1672 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1673 CH2CHCH2CH2CH3 1-pentene 1AC1
1674 CH2CHCH2CH2CH3 1-pentene 1AC1
1675 C5H11 2-Methylbut-2-yl radical 1AC1
1676 C5H12 Butane, 2-methyl- 1AC1
1677 C5H12 Pentane 1A1C2v
1678 C5H12 Propane, 2,2-dimethyl- 1A1Td
1679 Si(CH3)4 tetramethylsilane 1A1Td
1680 C3H2N2 Malononitrile 1A1Cs
1681 CH2N4 1H-Tetrazole 1A'Cs
1682 C3H3N2 imidazolyl radical 2B1C2v
1683 C3H3N2- imidizolyl anion 1A1C2v
1684 C4H4N pyrrolide radical 2A2C2v
1685 C4H4N- pyrrolide anion 1A1C2v
1686 C3H4N2 1H-Imidazole 1A'Cs
1687 C3H4N2 1H-Pyrazole 1A'Cs
1688 C3H4N2 2H-Imidazole 1A1C2v
1689 C3H4N2 4H-Imidazole 1A'Cs
1690 C4H5N (E)-2-Butenenitrile 1A'Cs
1691 C4H5N (Z)-2-Butenenitrile 1A'Cs
1692 C4H5N Cyclopropanecarbonitrile 1A'Cs
1693 C4H5N Pyrrole 1A1C2v
1694 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1695 C4H6N+ pyrrole, beta-protonated 1A'Cs
1696 C4H6N+ pyrrole, protonated 1A1C2v
1697 C3H6N2 3-Aminopropionitrile 1A'Cs
1698 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1699 CH3CH2CH2CN Butanenitrile 1A'Cs
1700 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1701 C5H8 Spiropentane 1A1D2d
1702 C4H9N Cyclobutylamine 1A'Cs
1703 C4H9N Pyrrolidine 1A'Cs
1704 C3H10N2 1,2-Diaminopropane 1AC1
1705 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1706 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1707 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1708 NH(C2H5)2 diethylamine 1A'Cs
1709 NC4H12+ tetramethyl ammonium cation 1A1Td
1710 C3O2 Carbon suboxide 1ΣGD∞h
1711 C3O2+ Carbon suboxide cation 2ΠUD∞h
1712 B2O3 diboron trioxide   
1713 B2O3 diboron trioxide   
1714 MgCO3 Magnesium Carbonate 1A1C2v
1715 BeCO3 Beryllium Carbonate 1A1C2v
1716 CaCO3 Calcium Carbonate 1A1C2v
1717 CaCO3 Calcium Carbonate 1A'Cs
1718 ONONO Nitrosyl nitrite 1A1C2v
1719 PO4--- phosphate 1A1Td
1720 SO4-- sulfate 1A1Td
1721 HOONO2 peroxy nitric acid 1AC1
1722 HSO4- bisulfate anion 1A'Cs
1723 C3H2O2 Propiolic acid 1A'Cs
1724 CHOCOOH oxo acetic acid 1A'Cs
1725 CHOOCHO diformyl ether   
1726 H2SO4 Sulfuric acid 1AC1
1727 H2SeO4 Selenic acid 1AC2
1728 C3H3NO Isoxazole 1A'Cs
1729 C3H3NO Oxazole 1A'Cs
1730 C3H3NS Thiazole   
1731 CH3NO3 Methyl nitrate 1A'Cs
1732 H3PO4 Phosphoric Acid 1AC3
1733 C4H4O Furan 1A1C2
1734 CH3COCCH 3-butyn-2-one 1A'Cs
1735 C4H4S Thiophene 1A1C2v
1736 C4H4Se selenophene   
1737 C3H4O2 β–Propiolactone 1A'Cs
1738 C3H4O2 2-Propenoic acid 1A'Cs
1739 C3H4O2 Methyl glyoxal 1A'Cs
1740 C3H4O2 propanedial 1AC1
1741 C3H4O2 propenalol 1A'Cs
1742 HOCHCCHOH allenediol 1AC2
1743 C2H4O3 1,2,3-trioxolane 1A'Cs
1744 C2H4O3 trioxolane124 1AC2
1745 HOCH2COOH Hydroxyacetic acid 1ACs
1746 CH2CHCONH2 Acrylamide 1ACs
1747 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1748 CH3OCH2CN Methoxyacetonitrile 1AC1
1749 CH5N3S Hydrazinecarbothioamide 1AC1
1750 H2NCH2COOH Glycine 1A'Cs
1751 CH3SO2NH2 methanesulfonamide 1A'Cs
1752 C4H6O cis-2-butenal 1ACs
1753 C4H6O Cyclobutanone 1A1C2v
1754 C4H6O Furan, 2,3-dihydro- 1AC1
1755 C4H6O Furan, 2,5-dihydro- 1A1Cs
1756 CH2CHOCHCH2 Vinyl ether 1A1C2v
1757 CH2CHOCHCH2 Vinyl ether 1AC1
1758 CHOCHCHCH3 2-Butenal 1A'Cs
1759 C4H6S Thiophene, 2,3-dihydro- 1AC1
1760 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1761 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1762 CH2CHSCHCH2 Divinyl sulfide   
1763 C2H6N2O Urea, methyl- 1AC1
1764 C3H6O2 1,3-Dioxolane 1AC2
1765 CH3CH2COOH Propanoic Acid 1A'Cs
1766 CH3COOCH3 methyl acetate 1A'Cs
1767 HCOOC2H5 Ethyl formate 1A'Cs
1768 C2H6O2S Dimethyl sulfone 1A1C2v
1769 CH3SSSCH3 dimethyl trisulfide 1AC2
1770 C3H7NO dimethylformamide 1A'Cs
1771 C3H7NO Propanamide 1A'C1
1772 C2H3OC2H5 Ethene, ethoxy- 1AC1
1773 C4H8O Cyclobutanol 1A'C1
1774 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1775 CH3COCH2CH3 2-Butanone 1AC1
1776 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1777 CHOCH2CH2CH3 Butanal 1A'Cs
1778 C4H8S Thiophene, tetrahydro- 1AC1
1779 C3H8O2 1,3-Propanediol 1A1C1
1780 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1781 C3H8O2 Methane, dimethoxy- 1AC2
1782 C3H8O2 Methane, dimethoxy- 1A1C2v
1783 C3H8O2 Propylene glycol 1AC1
1784 C3H8S2 1,3-Propanedithiol 1A1C1
1785 C4H10O 1-Butanol 1A'Cs
1786 C4H10O 1-Propanol, 2-methyl- 1AC1
1787 C4H10O 2-Butanol, (.+/-.)- 1AC1
1788 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1789 C4H10O Ethoxy ethane 1A1C2v
1790 C4H10O Methyl propyl ether 1AC1
1791 C4H10O Propane, 2-methoxy- 1A'Cs
1792 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1793 C2H5SC2H5 Diethyl sulfide 1A1C2v
1794 C4H9SH 1-Butanethiol   
1795 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1796 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1797 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1798 FNO3 Fluorine nitrate 1A'Cs
1799 ClONO2 Chlorine nitrate 1A'Cs
1800 BrONO2 Bromine nitrate 1A'Cs
1801 TiCl4 Titanium tetrachloride 1A1Td
1802 ClO4- perchlorate anion 1A1Td
1803 BF4- tetrafluoroboron anion 1A1Td
1804 ClFO3 Perchloryl fluoride 1A1Cs
1805 SO2F2 Sulfuryl fluoride 1A1C2v
1806 SO2Cl2 Sulfuryl chloride 1A1C2v
1807 F3NO Nitrogen trifluoride oxide 1A1C3v
1808 F3PO Phosphoryl fluoride 1A1C3v
1809 Cl3PO Phosphoryl chloride 1A1C3v
1810 CF4 Carbon tetrafluoride 1A1Td
1811 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1812 SiF4 Silicon tetrafluoride 1A1Td
1813 CF2Cl2 difluorodichloromethane 1A1C2v
1814 TiF4 Titanium tetrafluoride 1A1Td
1815 CFCl3 Trichloromonofluoromethane 1A1C3v
1816 CF3Br Bromotrifluoromethane 1A1C3v
1817 GeF4 Germanium tetrafluoride 1A1Td
1818 CCl4 Carbon tetrachloride 1A1Td
1819 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1820 SiCl4 Silane, tetrachloro- 1A1Td
1821 CBrCl2F bromodichlorofluoromethane   
1822 CBrCl3 Methane, bromotrichloro- 1A1C3v
1823 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1824 GeCl4 Germanium Tetrachloride 1A1Td
1825 CBr2ClF dibromochlorofluoromethane   
1826 CBr2Cl2 dibromodichloromethane 1A1C2v
1827 CCl3I trichloroiodomethane   
1828 CFBr3 fluorotribromomethane 1A1C3v
1829 CFClBrI fluorochlorobromoiodomethane   
1830 CBr3Cl tribromochloromethane 1A1C3v
1831 CF2I2 difluorodiiodomethane   
1832 CBr4 Carbon tetrabromide 1A1Td
1833 CCl2I2 dichlorodiiodomethane   
1834 SiBr4 Silicon tetrabromide 1A1Td
1835 GeBr4 Germanium tetrabromide   
1836 CI4 tetraiodomethane   
1837 SiI4 silicon tetraiodide   
1838 ClOF3 Chlorine trifluoride oxide 1A'Cs
1839 SF4 Sulfur tetrafluoride 1A1C2v
1840 SeF4 Selenium tetrafluoride   
1841 SCl4 Sulfur tetrachloride   
1842 C2HF3 Trifluoroethylene 1A'Cs
1843 CHClCCl2 Trichloroethylene 1A'Cs
1844 HClO4 perchloric acid 1ACs
1845 HSO3F Fluorosulfonic acid 1AC1
1846 CF3OH trifluoromethanol 1A'Cs
1847 CH2ClCCCl 1,3-dichloropropyne   
1848 CHCl2CCH 3,3-dichloropropyne   
1849 CHCl2CHO dichloroacetaldehyde 1AC1
1850 CHCl2CHO dichloroacetaldehyde   
1851 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1852 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1853 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1854 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1855 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1856 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1857 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1858 SiCl3CH3 methyltrichlorosilane 1A1C3v
1859 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1860 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1861 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1862 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1863 CH2FCH2CH2F 1,3-difluoropropane   
1864 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1865 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1866 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1867 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1868 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1869 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1870 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1871 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1872 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1873 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1874 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1875 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1876 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1877 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1878 XeF4 Xenon tetrafluoride   
1879 C2H2N2O Furazan   
1880 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1881 NH3BF3 Amminetrifluoroboron 1A1C3v
1882 C6H2 hexatriyne 1ΣgD∞h
1883 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1884 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1885 C6H4 Benzyne 1A1C2v
1886 C6H5 phenyl 2A1C2v
1887 C6H5- phenyl anion 1A1C2v
1888 C6H6 Prismane   
1889 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1890 C6H6 2,4-Hexadiyne 1A1'D3h
1891 C6H6 Benzene 1A1gD6h
1892 C6H6 Benzvalene 1A1C2v
1893 C6H6 Dewar Benzene   
1894 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1895 C6H6 Trimethylenecycopropane 1A'D3h
1896 C6H7+ benzene, protonated 1A1C2v
1897 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1898 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1899 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1900 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1901 C6H8 1,4-Cyclohexadiene 1AgC2v
1902 C6H8 3-Methylenecyclopentene 1AC1
1903 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1904 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1905 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1906 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1907 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1908 C6H10 1,4-Hexadiene, (E)- 1AC1
1909 C6H10 1,4-Hexadiene, (Z)- 1AC1
1910 C6H10 1,5-Hexadiene 1AgC2
1911 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1912 C6H10 1-Hexyne 1A'Cs
1913 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1914 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1915 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1916 C6H10 2-Hexyne 1A'C1
1917 C6H10 3-Hexyne 1A1C2v
1918 C6H10 cyclohexene 1AC2
1919 C6H10 Cyclopentene, 1-methyl- 1AC1
1920 C6H10 Cyclopentene, 3-methyl- 1AC1
1921 C6H10 Cyclopentene, 4-methyl- 1AC1
1922 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1923 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1924 C6H12 (E)-2-Hexene 1AC1
1925 C6H12 (E)-3-methylpent-2-ene 1AC1
1926 C6H12 (E)-hex-3-ene 1AGCi
1927 C6H12 (Z)-3-methylpent-2-ene 1AC1
1928 C6H12 (Z)-hex-2-ene 1AC1
1929 C6H12 (Z)-hex-3-ene 1AC2
1930 C6H12 2,3-dimethylbut-1-ene 1A'C2
1931 C6H12 Cyclohexane 1A1gChair
1932 C6H12 Cyclohexane 1Atwist boat
1933 C6H12 Cyclopentane, methyl- 1AC1
1934 C6H12 Ethylcyclobutane 1AC1
1935 C6H12 hex-1-ene 1A'Cs
1936 C6H14 Butane, 2,2-dimethyl- 1A'C1
1937 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1938 C6H14 Hexane 1AgC2h
1939 C6H14 Pentane, 2-methyl- 1AC1
1940 C6H14 Pentane, 3-methyl- 1A'Cs
1941 C4N2 2-Butynedinitrile 1ΣgD∞h
1942 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1943 C4H2N2 Fumaronitrile 1AgC2h
1944 C2H2N4 sym-tetrazine 1AgD2h
1945 C3H3N3 1,3,5-Triazine 1A1'D3h
1946 CH3N5 5-Aminotetrazole 1AC1
1947 C4H4N2 1,3-Diazine 1A1C2v
1948 C4H4N2 Pyrazine 1AgD2h
1949 C4H4N2 Pyridazine 1A1C2v
1950 C4H4N2 Succinonitrile 1AgC2h
1951 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1952 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1953 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1954 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1955 C5H5N Pyridine 1A1C2v
1956 B3N3H6 borazine 1A1'D3h
1957 C5H6N+ Pyridinium 1A1C2v
1958 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1959 C5H7N (E)-2-Pentenenitrile 1A'Cs
1960 C5H7N (E)-3-Pentenenitrile 1AC1
1961 C5H7N (Z)-2-Pentenenitrile 1AC1
1962 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1963 C5H7N Cyclobutanecarbonitrile 1A'Cs
1964 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1965 C5H9N Butanenitrile, 2-methyl- 1AC1
1966 C5H9N Pentanenitrile 1A'Cs
1967 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1968 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1969 C5H11N Cyclopentanamine 1A'Cs
1970 C5H11N Piperidine 1A'NH equatorial
1971 C5H11N Piperidine 1A'NH axial
1972 C4H12N2 1,2-Butanediamine 1AC1
1973 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1974 Na2CO3 Sodium Carbonate 1A1C2v
1975 C2O4-- oxalate anion 1AgD2h
1976 C2O4-- oxalate anion 1A1D2d
1977 MgSO4 Magnesium Sulfate 1A1C2v
1978 N2O4 Dinitrogen tetroxide 1AgD2d
1979 C3H2O3 vinylene carbonate   
1980 C2H2O4 Oxalic Acid 1AgC2h
1981 C2H3NO3 Oxamic acid 1A'H out
1982 C2H3NO3 Oxamic acid 1A'H in
1983 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1984 C2H4N2O2 Oxalamide 1AgC2h
1985 C2H4N2S2 Ethanedithioamide 1AGC2h
1986 C2H4CO3 Ethylene carbonate 1A1C2v
1987 C2H4CO3 Ethylene carbonate 1AC2
1988 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1989 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1990 C2H4O4 Formic acid dimer 1AGC2h
1991 C4H5NO 3-Methylisoxazole 1AC1
1992 C4H5NO Isoxazole, 5-methyl- 1AC1
1993 C4H5NS 4-Methylthiazole 1AC1
1994 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1995 C5H6O 2H-Pyran   
1996 C5H6O 2-methylfuran 1A'Cs
1997 C5H6O 3-Methylfuran 1A'Cs
1998 C5H6O Pentadienal   
1999 C5H6S Thiophene, 2-methyl- 1A'Cs
2000 C5H6S Thiophene, 3-methyl- 1A'Cs
2001 C4H6O2 γ–Butyrolactone 1AC1
2002 C4H6O2 2,3-Butanedione 1AgC2h
2003 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2004 C4H6O2 Crotonic Acid 1A'Cs
2005 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
2006 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
2007 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
2008 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
2009 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2010 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2011 C4H6OS Vinyl sulfoxide 1A'Cs
2012 CH6N4S Carbonothioic dihydrazide 1AC2
2013 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2014 C2H6N2O2 Dimethylnitroamine 1AC1
2015 C3H6O3 1,3,5-Trioxane 1A1C1
2016 C3H6S3 1,3,5-Trithiane 1A1C3v
2017 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2018 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2019 C4H7NO 2-Pyrrolidinone 1AC1
2020 C4H7NO Ethoxyacetonitrile 1A'Cs
2021 C4H7NO Methacrylamide 1AC1
2022 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2023 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
2024 C3H7ONO Propyl nitrite 1A'Cs
2025 C3H7ONO Propyl nitrite 1AC1
2026 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2027 CH3CH(NH2)COOH Alanine 1AC1
2028 CH3NHCH2COOH Sarcosine 1AC1
2029 NH2CH2CH2COOH β–alanine 1AC1
2030 NH2COOC2H5 Urethane 1AC1
2031 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2032 C5H8O Cyclopentanone 1AC2
2033 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2034 C5H8O Methyl cyclopropyl ketone 1A'Cs
2035 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2036 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2037 NH2CONHC2H5 Urea, ethyl- 1AC1
2038 C4H8O2 1,3-Dioxane 1A'Cs
2039 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2040 C4H8O2 1,4-Dioxane 1AgC2h
2041 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2042 C4H8O2 Ethyl acetate 1A'Cs
2043 C4H8OS s-Ethyl thioacetate 1AC1
2044 C3H8O3 1,2,3-Propanetriol 1AC1
2045 C3H8O2S (Methylsulfonyl)ethane 1AC1
2046 C4H9NO Butanamide 1AC1
2047 C4H9NO Propanamide, 2-methyl- 1AC1
2048 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2049 C5H10O 2-methylbutyraldehyde 1AC1
2050 C5H10O 2-Pentanone 1AC1
2051 C5H10O 3-Pentanone 1A1C2v
2052 C5H10O Cyclopentanol 1AC1
2053 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2054 C5H10O Pentanal 1A'C1
2055 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2056 C5H10S 3-Ethylthio-1-propene 1A'C1
2057 C5H10S Cyclopentanethiol 1AC1
2058 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2059 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2060 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2061 C4H10O2 1,3-Butanediol 1AC1
2062 C4H10O2 1,4-Butanediol 1AgC2h
2063 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2064 C4H10OS Diethyl sulfoxide 1AC1
2065 C4H10S2 1,4-Butanedithiol 1AgC2h
2066 C4H11NO Diethylhydroxylamine 1A'Cs
2067 C5H12O 1-Butanol, 2-methyl- 1AC1
2068 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2069 C5H12O 1-Pentanol 1A'Cs
2070 C5H12O 2-Butanol, 3-methyl- 1AC1
2071 C5H12O 2-Pentanol 1AC1
2072 C5H12O 3-Pentanol 1AC1
2073 C5H12O Butane, 1-methoxy- 1A'Cs
2074 C5H12O Propane, 1-ethoxy- 1A'Cs
2075 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2076 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2077 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2078 C5H12S 1-Pentanethiol 1A'C1
2079 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2080 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2081 C5H12S Butane, 1-(methylthio)- 1A'Cs
2082 C5H12S Ethyl propyl sulfide 1A'Cs
2083 C5H12S Propane, 2-(ethylthio)- 1A'C1
2084 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2085 C4F2 difluorobutadiyne   
2086 ClCOClCO Oxalyl chloride 1AGC2h
2087 CF3CN Acetonitrile, trifluoro- 1A1C3v
2088 B2F4 Diboron tetrafluoride 1AGD2h
2089 B2Cl4 Diboron tetrachloride 1A1D2
2090 C2F4 Tetrafluoroethylene 1AgD2h
2091 C2ClF3 Ethene, chlorotrifluoro-   
2092 CF2CCl2 difluorodichloroethylene 1A1C2v
2093 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2094 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2095 C2Cl4 Tetrachloroethylene 1AgD2h
2096 C2Br4 tetrabromoethene   
2097 CF3OF Trifluoromethylhypofluorite 1A'Cs
2098 SiF5- silicon pentafluoride anion   
2099 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2100 PF5 Phosphorus pentafluoride 1A1'D3h
2101 AsF5 Arsenic pentafluoride 1A1'D3h
2102 SF5 Sulfur pentafluoride 2A1C4v
2103 SF5+ pentafluoro sulfur cation 1A1'D3h
2104 BrF5 bromine pentafluoride 1A1C4v
2105 ClF5 chlorinepentafluoride 1A1C4v
2106 IF5 pentafluoroiodine   
2107 CF3CHO trifluoroacetaldehyde 1A'Cs
2108 CCl3CHO trichloroacetaldehyde 1A'Cs
2109 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2110 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2111 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2112 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2113 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2114 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2115 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2116 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2117 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2118 CF3COOH trifluoroacetic acid 1A'Cs
2119 C4H3ClO Furan, 2-chloro 1A'Cs
2120 C4H3ClO Furan,3-chloro 1A'Cs
2121 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2122 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2123 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2124 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2125 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2126 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2127 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2128 C5H11Cl Pentane, 1-chloro- 1A'Cs
2129 C4H8O2 Butanoic acid 1AC1
2130 C7H7 cycloheptatrienyl radical 2A2C2v
2131 C7H7+ cycloheptatrienyl cation 1A1'D7h
2132 C6H5CH3 toluene 1A'Cs
2133 C7H8 Norbornadiene 1A1C2v
2134 C7H12 Norbornane 1A1C2v
2135 C7H14 cycloheptane 1AC2
2136 C7H16 2-methylhexane 1AC1
2137 C7H16 3-methylhexane 1AC1
2138 C7H16 heptane 1A1C2v
2139 CH(CN)3 tricyanomethane   
2140 HN=C=C(CN)2 Dicyanoketenimine   
2141 C6H5NH2 aniline 1A'Cs
2142 C6H13N cyclohexanamine 1AC1
2143 C6H15N triethylamine 1AC3
2144 N2O5 Dinitrogen pentoxide  C2
2145 C4H2O3 Maleic Anhydride 1A1C2v
2146 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2147 C5H4O2 furfural 1A'OCCO cis
2148 C5H4O2 furfural 1A'OCCO trans
2149 C6H5O phenoxy radical 2B1C2v
2150 C5H5NO 2(1H)-Pyridinone 1A'Cs
2151 C5H5NO 2(3H)-Pyridinone 1ACs
2152 C5H5NO 2(5H)-Pyridinone 1A'Cs
2153 C5H5NO 2-Pyridinol 1A'Cs
2154 C5H5NO 3(2H)-Pyridinone 1A'Cs
2155 C5H5NO 3(4H)-Pyridinone 1A'C1
2156 C5H5NO 3(6H)-Pyridinone 1A'Cs
2157 C5H5NO 3-Pyridinol 1A'Cs
2158 C5H5NO 4(1H)-Pryidinone 1A'Cs
2159 C5H5NO 4(3H)-Pryidinone 1A'Cs
2160 C5H5NO 4-Pyridinol 1A'Cs
2161 C6H5OH phenol 1A'Cs
2162 C6H6O 2,4-Cyclohexadienone 1ACs
2163 C6H6O 2,5-Cyclohexadienone 1A1C2v
2164 HO2CCHNH2CH2OH Serine 1AC1
2165 C5H8O2 Acetylacetone 1AC2
2166 C7H10 Norbornene   
2167 C6H10O cyclohexanone 1A'Cs
2168 C6H12O Oxepane   
2169 C3H7OC3H7 di-n-propyl ether 1A1C2v
2170 C3H7OC3H7 di-n-propyl ether 1AC2
2171 F2CCCF2 tetrafluoroallene   
2172 CF3COO- trifluoro acetate anion 1A'Cs
2173 CF3COF trifluoroacetyl fluoride 1A'Cs
2174 PF6 Hexafluorophosphate neutral 2B2C2v
2175 PF6- Hexafluorophosphate ion 1A1GOh
2176 SF6 Sulfur Hexafluoride 1A1GOh
2177 SeF6 Selenium hexafluoride 1A1GOh
2178 SF5Cl sulfur chloropentafluoride 1A1C4v
2179 CF3CHF2 pentafluoroethane 1A'Cs
2180 C6H5F Fluorobenzene 1A1C2v
2181 C6H5Cl chlorobenzene 1A1C2v
2182 C6H5Br bromobenzene 1A1C2v
2183 C8H6 Calicene 1A1C2v
2184 C6H5CCH phenylacetylene 1A1C2v
2185 C8H6 benzocyclobutadiene 1A1C2v
2186 C8H6 Pentalene 1AgC2h
2187 C6H5CHCH2 Styrene 1A'Cs
2188 C8H8 cubane 1A1GOh
2189 C8H8 cyclooctatetraene 1A1D2d
2190 C6H5CH2CH3 Ethylbenzene 1A'Cs
2191 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2192 C8H14 Bicyclo[2.2.2]octane 1A1D3
2193 C8H16 cyclooctane 1A1D4d
2194 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2195 C8H18 Octane 1AGC2h
2196 C6H5CN phenyl cyanide 1A1C2v
2197 C6H12N2 Triethylenediamine 1A1'D3h
2198 C6H12N2 Triethylenediamine 1A1D3
2199 S4N4 Tetrasulfur tetranitride   
2200 S8 Octasulfur 1A1D4d
2201 C6H4O2 parabenzoquinone 1AgD2h
2202 C6H5CHO benzaldehyde 1A'Cs
2203 C6H5OCH3 Anisole 1A'Cs
2204 C5H9NO2 Proline 1AC1
2205 C6H12O2 Methyl pivalate 1AC1
2206 C6H12O2 Hexanoic acid 1A1Cs
2207 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2208 C4F4 tetrafluorcyclobutadiene 1AGC2h
2209 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2210 CF3CF2Cl pentafluorochloroethane 1A'Cs
2211 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2212 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2213 C2F6 hexafluoroethane 1A1gD3d
2214 C2Cl6 hexachloroethane 1A1gD3d
2215 C6H4F2 orthodifluorobenzene 1A1C2v
2216 C6H4F2 1,4-difluorobenzene 1AgD2h
2217 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2218 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2219 C6H4Cl2 1,4-dichlorobenzene   
2220 C6H5NO nitrosobenzene 1A'Cs
2221 C9H8 Indene 1A'Cs
2222 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2223 C9H12 n-propyl benzene 1A'Cs
2224 C9H20 Nonane 1A1C2v
2225 C(CN)4 tetracyanomethane 1A1Td
2226 C5H4N4 purine 1ACs
2227 C8H7N Indole 1A'Cs
2228 C3H3N3O3 cyanuric acid 1A1'D3h
2229 C6H5NO2 Nitrobenzene 1A1C2v
2230 C6H5COOH benzoic acid 1A'Cs
2231 CH3COC6H5 acetophenone 1AC1
2232 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2233 C3F6 hexafluoropropene   
2234 C6H3F3 Benzene trifluoride 123 1A1C2v
2235 C8H18O 1-Octanol   
2236 C10H8 Azulene 1A1C2v
2237 C10H8 naphthalene 1AgD2h
2238 C10H10 bullvalene   
2239 C10H16 adamantane 1A1Td
2240 C6N4 Tetracyanoethylene 1AGD2h
2241 C10H22 Decane 1AGC2h
2242 C4F6 perfluorobutadiene 1AgC2h
2243 C4F6 perfluorobutadiene 1AC2
2244 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2245 C3F8 perfluoropropane 1A1C2v
2246 B12H12-- Dodecahydrododecaborate(2-)   
2247 C12H8 biphenylene 1AgD2h
2248 C12H10 Heptalene 1AC2
2249 C6H12O6 Inositol 1A1GD3d
2250 C6F6 hexafluorobenzene 1A1GD6h
2251 S2F10 disulphur decafluoride   
2252 C13H10 Fluorene   
2253 C14H10 Anthracene 1AgD2h
2254 C14H14 Bibenzyl 1AC2
2255 C12H10N2 azobenzene 1AGC2h
2256 C6H5COC6H5 benzophenone 1AC2
2257 C16H10 Pyrene 1AgD2h
2258 C19H16 Triphenylmethane 1AC3
2259 C24H12 Coronene 1A1GD6h
2260 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 Ca Calcium atom ca  
5 Zn- Zinc atom anion zn-  
6 Zn+ Zinc atom cation zn+  
7 Ti- Titanium atom anion ti-  
8 Ti+ Titanium atom cation ti+  
9 Cr Chromium atom cr  
10 Mn Manganese atom mn  
11 HI+ Hydrogen iodide cation hi+  
12 H2I+ Iodonium h2i+  
13 Fe Iron atom fe  
14 Co Cobalt atom cobalt  
15 Ni Nickel atom ni  
16 TiN Titanium mononitride tin  
17 SbN Antimony nitride sbn  
18 CaOH Calcium monohydroxide caoh  
19 NaBr Sodium Bromide nabr  
20 KI Potassium Iodide ki  
21 CaF Calcium monofluoride caf  
22 CaCl calcium monochloride cacl  
23 ZnF- Zinc monofluoride anion znf-  
24 ZnF+ Zinc monofluoride cation znf+  
25 SbF Antimony monofluoride sbf  
26 SbCl Antimony monochloride sbcl  
27 FHF Hydrogen difluoride fhf  
28 CuCN Copper cyanide cucn  
29 HCNN diazomethyl radical hcnn  
30 CH2NN diazomethane ch2nn  
31 NH2BHNH2 diaminoborane nh2bhnh2  
32 NH2CH2NH3+ diaminoethane, protonated pdam  
33 CS2H+ Carbon disulfide, protonated cs2h+  
34 HNNO nitrosoazane hnno  
35 CH3CO- Acetyl anion ch3co-  
36 NH3CHO+ Formamide, N-Protonated nh3cho+  
37 CaF2 Calcium difluoride caf2  
38 CH2BrI bromoiodomethane ch2bri  
39 CH2CHF+ fluoroethene cation ch2chf+  
40 C2H3Br vinyl bromide c2h3br  
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 NH2CONH2+ Urea cation urea+  
51 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
52 CH3COHCH3+ acetone, protonated acetoneh+  
53 Na2F2 Sodium Fluoride Dimer na2f2  
54 AlBr3 Aluminum Bromide albr3  
55 ClO3 Chlorine trioxide clo3  
56 BrO3- Bromate anion bro3-  
57 AsBr3 Arsenic tribromide asbr3  
58 CHCl2I dichloroiodomethane chcl2i  
59 CHI3 Iodoform chi3  
60 C2H2Br2 1,1-dibromoethene c2h2br2  
61 CH2FCHO Fluoroacetaldehyde ch2fcho  
62 CH2CFCH3 2-fluoropropene 2fpro  
63 C3H9O+ trimethyl oxonium cation c3h9o+  
64 C5H7 1,3-pentadienyl radical pdyl  
65 C5H8 1,3-Butadiene, 2-methyl- c78795  
66 CH3CCCH2CH3 2-Pentyne 2pentyne  
67 C2H3N3 1H-1,2,4-Triazole c288880  
68 C4H5N 2H-pyrrole pyrrole2  
69 C4H5N 3H-pyrrole pyrrole3  
70 CH2CHCH2CN Allylcyanide ch2chch2cn  
71 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
72 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
73 CH3C(O)OO acetyl peroxy radical ch3coo2  
74 C4H4O+ Furan cation furan+  
75 C4H8O Furan, tetrahydro- thf  
76 C4H10O+ 1-Butanol cation butanol1+  
77 CCl4+ Carbon tetrachloride cation ccl4+  
78 CF3I trifluoroiodomethane cf3i  
79 CBr3I tribromoiododmethane cbr3i  
80 C2HF3+ Trifluoroethylene cation c2hf3+  
81 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
82 CHClCCHCl 1,3-dichloroallene chclcchcl  
83 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
84 NH3BCl3 Amminetrichloroboron nh3bcl3  
85 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
86 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
87 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
88 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
89 C4H9F 1-fluorobutane butaf1  
90 CH3CHFCH2CH3 2-fluorobutane butaf2  
91 C6H6 3,4-Dimethylenecyclobutene cb34m  
92 C6H6+ Benzene cation c6h6+  
93 C6H8 1,3-Cyclohexadiene cyhexadiene13  
94 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
95 C6H12 2,3-dimethyl-but-2-ene tmeet  
96 C6H12 3-methylenepentane c760214  
97 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
98 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
99 C5H5N E-2,4-pentadienenitrile bdcn  
100 C6H6 Fulvene fulvene  
101 Li2CO3 Lithium Carbonate li2co3  
102 C4H4O2 2(5H)-Furanone furanone  
103 C5H10O 2-Butanone, 3-methyl- c563804  
104 C5H12S 2-Butanethiol, 2-methyl- c1679090  
105 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
106 C2F4+ Tetrafluoroethylene cation c2f4+  
107 C2FCl3 fluorotrichloroethene c2fcl3  
108 SbCl5 Antimony pentachloride sbcl5  
109 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
110 C6H5CH2 benzyl radical benzyl  
111 C7H8 cycloheptatriene cht  
112 C7H8 Quadricyclane qucy  
113 C6H7N 2-Methylpyridine mp  
114 C6H5SH Benzenethiol phsh  
115 C4H8O2S Sulfolane sulfolane  
116 CH(C2H3)3 trivinyl methane tvm  
117 C6H12O hexanal c6h12o  
118 CF3COCl trifluoroacetyl chloride cf3cocl  
119 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
120 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
121 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
122 CCl3CHCl2 pentachloroethane ccl3chcl2  
123 CH3C6H4CH3 meta-xylene mxylene  
124 CH3C6H4CH3 paraxylene pxylene  
125 C4O4-- squarate dianion c4o4--  
126 C4H4N2O2 Uracil uracil  
127 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
128 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
129 IF7 Iodine heptafluoride if7  
130 C6H4F2 metadifluorobenzene mdfb  
131 Fe(CO)5 Iron pentacarbonyl ipc  
132 Fe(C5H5)2 ferrocene fecp2  
133 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
134 C12H8 Acenaphthylene acenaph  
135 C12H10 biphenyl biphenyl  
136 C14H10 Phenanthrene phenanthrene  
137 C18H12 Tetracene tetracene