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List of which calculations are completed at HF /6-31G*

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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 2ΣC∞v
16 HeH+ Helium hydride cation 1ΣC∞v
17 He2+ helium diatomic cation 2ΣuD∞h
18 Li Lithium atom 2SKh
19 Li- Lithium atom anion 1SKh
20 Li+ Lithium atom cation 1SKh
21 Na Sodium atom 2SKh
22 Na- Sodium atom anion 1SKh
23 Na+ Sodium atom cation 1SKh
24 K Potassium atom 2SKh
25 K- Potassium atom anion 1SKh
26 K+ Potassium atom cation 1SKh
27 Cu Copper atom 2SKh
28 Cu- Copper atom anion 1SKh
29 Cu+ Copper atom cation 1SKh
30 LiH Lithium Hydride 1ΣC∞v
31 LiH- lithium hydride anion 2ΣC∞v
32 LiH+ lithium hydride cation 2ΣC∞v
33 NaH sodium hydride 1ΣC∞v
34 NaH- sodium hydride anion 2ΣC∞v
35 NaH+ sodium hydride cation 2ΣC∞v
36 KH Potassium hydride 1ΣC∞v
37 KH+ Potassium hydrogen cation 2ΣC∞v
38 CuH Copper monohydride 1ΣC∞v
39 Be Beryllium atom 1SKh
40 Be- Beryllium atom anion 2PKh
41 Be+ Beryllium atom cation 2SKh
42 Mg Magnesium atom 1SKh
43 Mg- Magnesium atom anion 2PKh
44 Mg+ Magnesium atom cation 2SKh
45 Ca Calcium atom 1SKh
46 Ca- Calcium atom anion 2DKh
47 Ca+ Calcium atom cation 2SKh
48 Zn Zinc atom 1SKh
49 Zn- Zinc atom anion 2PKh
50 Zn+ Zinc atom cation 2SKh
51 BeH beryllium monohydride 2ΣC∞v
52 BeH- berylium monohydride anion 1ΣC∞v
53 BeH+ beryllium monohydride cation 1ΣC∞v
54 MgH magnesium monohydride 2ΣC∞v
55 MgH- magnesium monohydride anion 1ΣC∞v
56 MgH+ magnesium monohydride cation 1ΣC∞v
57 CaH Calcium monohydride 2ΣC∞v
58 CaH+ Calcium monohydride cation 2ΣC∞v
59 TiH Titanium monohydride 4ΦC∞v
60 ZnH Zinc monohydride 2ΣC∞v
61 ZnH+ Zinc, protonated   
62 BeH2 beryllium dihydride 1ΣgD∞h
63 BeH2+ Beryllium dihydride cation 2ΣC∞v
64 BeH2+ Beryllium dihydride cation 2ΣuD∞h
65 BeH2+ Beryllium dihydride cation   
66 MgH2 magnesium dihydride 1ΣgD∞h
67 CaH2 Calcium Hydride 1ΣgD∞h
68 ZnH2 Zinc hydride 1ΣgD∞h
69 B Boron atom 2PKh
70 B Boron atom 4PKh
71 B- Boron atom anion 3PKh
72 B+ Boron atom cation 1SKh
73 Al Aluminum atom 2PKh
74 Al- Aluminum atom anion 3PKh
75 Al- Aluminum atom anion 1DKh
76 Al+ Aluminum atom cation 1SKh
77 Sc Scandium atom 2DKh
78 Sc+ Scandium cation 3DKh
79 Ga Gallium atom 2P 
80 Ga- Gallium atom anion 3POh
81 Ga+ Gallium atom cation 1S 
82 BH Boron monohydride 1ΣC∞v
83 BH Boron monohydride 3ΠC∞v
84 BH- boron monohydride anion 2ΠC∞v
85 BH- boron monohydride anion 4ΣC∞v
86 BH+ boron monohydride cation 2ΣC∞v
87 AlH aluminum monohydride 1ΣC∞v
88 AlH- aluminum monohydride anion 2ΠC∞v
89 AlH+ aluminum monohydride cation 2ΣC∞v
90 ScH Scandium monohydride 1ΣC∞v
91 ScH+ Scandium monohydride cation 2ΣC∞v
92 GaH Gallium monohydride 1ΣC∞v
93 GaH+ Gallium monohydride cation 2ΣC∞v
94 BH2 boron dihydride 2A1C2v
95 BH2- boron dihydride anion 3B1C2v
96 BH2- boron dihydride anion 1A1C2v
97 BH2+ Boron dihydride cation 1ΣgD∞h
98 AlH2 aluminum dihydride 2A1C2v
99 AlH2- aluminum dihydride anion 1A1C2v
100 AlH2+ aluminum dihydride cation 1ΣgD∞h
101 BH3 boron trihydride 1A1'D3h
102 BH3- boron trihydride anion 2A2"D3h
103 BH3- boron trihydride anion 2A1C3v
104 BH3+ boron trihydride cation 2E'D3h
105 BH3+ boron trihydride cation 2B2C2v
106 BH3+ boron trihydride cation  C2v
107 AlH3 aluminum trihydride 1A1'D3h
108 AlH3- aluminum trihydride anion 2A2"D3h
109 AlH3- aluminum trihydride anion  C3v
110 AlH3+ aluminum trihydride cation 2ED3h
111 AlH3+ aluminum trihydride cation 2A1C2v
112 ScH3 Scandium trihydride 1A1'D3h
113 ScH3 Scandium trihydride 1A1C3v
114 GaH3 Gallium trihydride 1A1'D3h
115 BH4 borohydride 2B2C2v
116 BH4 borohydride 2B2D2d
117 BH4- borohydride anion 1A1Td
118 AlH4- Aluminum tetrahydride anion 1A1Td
119 C Carbon atom 3P0Kh
120 C Carbon atom 3P1Kh
121 C- Carbon atom anion 4SKh
122 C- Carbon atom anion 2DKh
123 C+ Carbon atom cation 2PKh
124 Si Silicon atom 3PKh
125 Si Silicon atom 1SKh
126 Si- Silicon atom anion 4SKh
127 Si+ Silicon atom cation 2PKh
128 Ti Titanium atom 3FKh
129 Ge Germanium atom 3PKh
130 Ge- Germanium anion 4SKh
131 Ge+ Germanium cation 2PKh
132 CH Methylidyne 2Π1/2C∞v
133 CH Methylidyne 4Σ-C∞v
134 CH- methylidyne anion 3ΣC∞v
135 CH+ Methylidyne cation 1ΣC∞v
136 SiH Silylidyne 2ΠC∞v
137 SiH- silicon monohydride anion 3ΣC∞v
138 SiH+ silicon monohydride cation 1ΣC∞v
139 GeH germylidene 2ΠC∞v
140 GeH+ Germaniun monohyrdide cation 1ΣC∞v
141 CH2 Methylene 3B1C2v
142 CH2 Methylene 3ΣGD∞h
143 CH2 Methylene 1A1C2v
144 CH2- methylene anion 2B1C2v
145 CH2+ methylene cation 2A1C2v
146 CH2+ methylene cation 2ΠD∞h
147 SiH2 silicon dihydride 1A1C2v
148 SiH2 silicon dihydride 3B1C2v
149 SiH2- silicon dihydride anion 2B1C2v
150 SiH2+ silicon dihydride cation 2A1C2v
151 GeH2 germylene 1A1C2v
152 GeH2- germylene anion 2B1C2v
153 CH3 Methyl radical 2A1D3h
154 CH3- methyl anion 1A1C3v
155 CH3+ methyl cation 1A1'D3h
156 SiH3 Silyl radical 2A1C3v
157 SiH3- Silyl anion 1A1C3v
158 SiH3+ Silyl cation 1A1'D3h
159 GeH3 Germyl radical 2A1C3v
160 GeH3+ germyl cation 1A1'D3h
161 CD4 methane-d4 1A1Td
162 CH2D2 methane-d2 1A1C2v
163 CH3D methane-d 1A1C3v
164 CH4 Methane 1A1Td
165 CH4- Methane anion 2A1Td
166 CH4- Methane anion 2A1C3v
167 CH4+ Methane cation 2B1C2v
168 CH4+ Methane cation 2T2Td
169 CHD3 methane-d3 1A1C3v
170 SiH2D2 silane-d2   
171 SiH4 Silane 1A1Td
172 SiH4+ Silane cation 2B1C2v
173 GeH4 Germane 1A1Td
174 SiH5+ Silane, protonated   
175 N Nitrogen atom 4SKh
176 N- Nitrogen atom anion 3SKh
177 N+ Nitrogen atom cation 3PKh
178 P Phosphorus atom 4SKh
179 P- Phosphorus atom anion 3PKh
180 P+ Phosphorus atom cation 3PKh
181 V Vanadium atom 4FKh
182 V+ Vanadium atom cation 5DKh
183 As Arsenic atomic 4SKh
184 As- Arsenic anion 3PKh
185 As+ Arsenic cation 3PKh
186 NH Imidogen 3Σ-C∞v
187 NH Imidogen 1Σ+C∞v
188 NH- Imidogen anion 2ΠC∞v
189 NH+ imidogen cation 2ΠC∞v
190 PH phosphorus monohydride 3Σ-C∞v
191 PH phosphorus monohydride 1ΔC∞v
192 PH- phosphorus monohydride anion 2ΠC∞v
193 PH+ phosphorus monohydride cation 2ΠC∞v
194 AsH Arsenic monohydride 3ΣC∞v
195 AsH Arsenic monohydride 1ΣC∞v
196 AsH+ Arsenic monohydride cation 2ΠC∞v
197 ND2 Amidogen-d2 2B1C2v
198 NH2 Amino radical 2B1C2v
199 NH2- amino anion 1A1C2v
200 NH2+ Amino cation 3B1C2v
201 NH2+ Amino cation 1A1C2v
202 PH2 Phosphino radical 2B1C2v
203 PH2- Phosphino anion 1A1C2v
204 PH2+ Phosphino cation 1A1C2v
205 AsH2 Arsenic dihydride 2A1C2v
206 AsH2+ Arsenic dihydride cation 1A1C2v
207 ND3 Ammonia-d3 1A1C3v
208 NH3 Ammonia 1A1C3v
209 NH3- Ammonia anion 2A1C3v
210 NH3+ ammonia cation 2A2"D3h
211 PH3 Phosphine 1A1C3v
212 PH3+ Phosphine cation 2A1C3v
213 AsH3 Arsine 1A1C3v
214 AsH3+ Arsine cation 2A1C3v
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 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 3ΠC∞v
235 OH+ hydoxyl cation 1ΣC∞v
236 DS Mercapto-d 2ΠC∞v
237 HS Mercapto radical 2ΠC∞v
238 HS- mercapto anion 1ΣC∞v
239 HS+ sulfur monohydride cation 3ΣC∞v
240 CrH Chromium hydride 6ΣC∞v
241 CrH+ Chromium hydride cation 5ΣC∞v
242 HSe Selenium monohydride 2ΠC∞v
243 HSe- selenium monohydride anion 1ΣC∞v
244 HSe+ selenium monohydride cation 3ΣC∞v
245 HSe+ selenium monohydride cation 1ΣC∞v
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 2B2C2v
255 H2S- Hydrogen sulfide anion 2A'Cs
256 H2S+ Hydrogen sulfide cation 2B1C2v
257 H2Se Hydrogen selenide 1A1C2v
258 H2Se+ Hydrogen selenide cation 2B1C2v
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 DF Hydrofluoric acid-d 1ΣC∞v
274 HF Hydrogen fluoride 1ΣC∞v
275 HF- hydrogen fluoride anion 2ΣC∞v
276 HF+ hydrogen fluoride cation 2ΠC∞v
277 DCl Hydrochloric acid-d 1ΣC∞v
278 HCl Hydrogen chloride 1ΣC∞v
279 HCl- hydrogen chloride anion 2ΣC∞v
280 HCl+ hydrogen chloride cation 2ΠC∞v
281 HBr hydrogen bromide 1ΣC∞v
282 HBr- hydrogen bromide anion 2ΣC∞v
283 HBr+ hydrogen bromide cation 2ΠC∞v
284 H2F+ dihydrogen fluoride cation 1A1C2v
285 H2Cl+ dihydrogen monochloride cation 1A1C2v
286 H2Br+ protonated hydrogen bromide 2A1C2v
287 Ne Neon atom 1SKh
288 Ne Neon atom   
289 Ne- Neon atom anion 2SKh
290 Ne+ Neon atom cation 2PKh
291 Ar Argon atom 1SKh
292 Ar- Argon atom anion 2SKh
293 Ar+ Argon atom cation 2PKh
294 Kr Krypton atom 1SKh
295 Kr+ Krypton cation 2PKh
296 HeLi+ Helium Lithium cation   
297 NeH neon hydrogen 2ΣC∞v
298 NeH+ neon hydrogen cation 1ΣC∞v
299 ArH+ Argon hydride cation 1ΣC∞v
300 KrH+ Protonated Krypton 1ΣC∞v
301 H2Ar H2 Ar dimer 1ΣC∞v
302 Li2 Lithium diatomic 1ΣgD∞v
303 Li2 Lithium diatomic 3ΣuD∞v
304 Li2- lithium diatomic anion 2ΣuD∞h
305 Li2+ lithium diatomic cation 2ΣgD∞h
306 NaLi lithium sodium 1ΣC∞v
307 NaLi- lithium sodium anion 2ΣC∞v
308 NaLi+ lithium sodium cation 2ΣC∞v
309 LiK Lithium Potassium 1ΣC∞v
310 Na2 Sodium diatomic 1ΣgD∞h
311 Na2- sodium diatomic anion 2ΣuD∞h
312 Na2+ sodium diatomic cation 2ΣgD∞h
313 NaK Sodium Potassium 1ΣC∞v
314 NaK+ Sodium Potassium diatomic cation 1
315 K2 Potassium diatomic 1ΣgD∞h
316 Cu2 Copper diatomic 1ΣgD∞h
317 LiBe Lithium Beryllium 2ΣC∞v
318 LiMg Lithium magnesium 2ΣC∞v
319 NaBe Sodium Beryllium 2ΣC∞v
320 NaMg Sodium Magnesium 2ΣC∞v
321 Be2 Beryllium diatomic 1ΣgD∞h
322 Be2 Beryllium diatomic 3ΠgD∞h
323 Be2- Beryllium diatomic anion 2ΠuD∞h
324 Be2+ Beryllium diatomic cation 2ΣuD∞h
325 BeMg Beryllium Magnesium 1ΣC∞v
326 Mg2 Magnesium diatomic 1ΣgD∞h
327 Mg2- magnesium diatomic anion 2ΠUD∞h
328 Mg2+ magnesium diatomic cation 2ΣuD∞h
329 Ca2 Calcium diatomic 1ΣGD∞h
330 LiB Lithium boride 3ΠC∞v
331 LiAl Lithium Aluminum   
332 NaAl Sodium aluminum 1ΣC∞v
333 BeB Beryllium monoboride 2ΠC∞v
334 B2 Boron diatomic 3ΣgD∞h
335 B2 Boron diatomic 1ΣgD∞h
336 B2 Boron diatomic 5ΣuD∞h
337 B2- Boron diatomic anion 4ΣgD∞h
338 B2+ Boron diatomic cation 2ΠD∞h
339 BAl Boron Aluminum 3ΣC∞v
340 Al2 Aluminum diatomic 3ΣgD∞h
341 Al2 Aluminum diatomic 1ΣgD∞h
342 Al2- aluminum diatomic anion 4ΣgD∞h
343 Al2+ aluminum diatomic cation 2ΣgD∞h
344 BGa Boron Gallium 3ΣC∞v
345 AlGa Aluminum Gallium 3ΣC∞v
346 AlGa Aluminum Gallium 1ΣC∞v
347 Ga2 Gallium diatomic 3Piu 
348 HBBH Diborane(2) 3ΣGD∞h
349 LiBH4 Lithium borohydride 1A1C3v
350 B2H4 Diborane(4) D2d 1A1D2d
351 HBHHBH Diborane(4) C2V 1A1C2v
352 B2H6 Diborane 1AgD2h
353 B2H6+ Diborane cation   
354 Al2H6 dialane 1AGD2h
355 Ga2H6 digallane 1AGD2h
356 LiC Lithium Carbide 4ΣC∞v
357 BeC Beryllium Carbide 3Σ-C∞v
358 BeC Beryllium Carbide   
359 CaC Calcium monocarbide   
360 BC boron monocarbide 4Σ-C∞v
361 BC boron monocarbide 2ΠC∞v
362 BC- boron monocarbide anion 3ΠuC∞v
363 BC- boron monocarbide anion 1Σg+C∞v
364 BC+ boron monocarbide cation 3ΣC∞v
365 BC+ boron monocarbide cation 1ΣC∞v
366 AlC Aluminum carbide 4ΣC∞v
367 BSi Boron silicide 4ΣC∞v
368 BSi Boron silicide 2ΣC∞v
369 C2 Carbon diatomic 1Σg+D∞h
370 C2 Carbon diatomic 3ΠuD∞h
371 C2- carbon diatomic anion 2ΣgD∞h
372 C2+ carbon diatomic cation 4ΣgD∞h
373 C2+ carbon diatomic cation 2ΠD∞h
374 SiC silicon monocarbide 3ΣC∞v
375 SiC silicon monocarbide 1ΣC∞v
376 SiC- silicon monocarbide anion 2ΣgC∞v
377 SiC+ silicon monocarbide cation 2ΠC∞v
378 Si2 Silicon diatomic 3ΣgD∞h
379 Si2 Silicon diatomic 1ΣgD∞h
380 Si2- silcon diatomic anion 2ΣgD∞h
381 Si2+ silcon diatomic cation 2ΠD∞h
382 GeC Germanium monocarbide   
383 SiGe Silicon Germanium   
384 Ge2 Germanium diatomic 3ΣgD∞h
385 Ge2 Germanium diatomic 1ΣGD∞h
386 C2H Ethynyl radical 2ΣC∞v
387 C2H Ethynyl radical   
388 C2H- Ethynyl anion 1ΣC∞v
389 C2H+ Ethynyl cation 3ΠC∞v
390 C2H+ Ethynyl cation 1ΣC∞v
391 ZnCH2 Zinc methylene 3B1C2v
392 ZnCH2 Zinc methylene 1A1C2v
393 ZnCH2 Zinc methylene 1A'Cs
394 C2H2 Acetylene 1ΣgD∞h
395 C2H2+ acetylene cation 2ΠuD∞h
396 C2H2+ acetylene cation   
397 CCH2 vinylidene 1A1C2v
398 CCH2 vinylidene 3B2C2v
399 H2CC- vinylidene anion   
400 HCCH- acetylene anion   
401 HCCH- acetylene anion   
402 Si2H2 disilyne   
403 Si2H2 disilyne   
404 Si2H2 disilyne   
405 Si2H2 disilyne   
406 CH3Li methyl lithium 1A1C3v
407 CuCH3 monomethyl copper 1A1C3v
408 ZnCH3 Zinc monomethyl 2A1C3v
409 CH2BH methyleneborane 1A1C2v
410 C2H3 vinyl 2A'Cs
411 C2H3- vinyl anion 1A'Cs
412 C2H3+ vinyl cation 1A1C2V bridging H
413 C2H3+ vinyl cation 1A1C2V HCCH2
414 C2H4 Ethylene 1AgD2h
415 C2H4- Ethylene anion 2B2gD2h
416 C2H4- Ethylene anion 2AgC2h
417 C2H4+ Ethylene cation 2B3uD2h
418 C2H4+ Ethylene cation 2B3D2
419 CH3CH methylmethylene 3A"Cs
420 CH2SiH2 silaethylene 1A1C2v
421 Si2H4 Disilene   
422 Si2H4 Disilene   
423 Si2H4 Disilene   
424 CH3BH2 methylborane 1A'Cs
425 C2H5 Ethyl radical 2A'Cs
426 C2H5- Ethyl anion 1A'Cs
427 C2H5+ Ethyl cation 1A1C2v
428 C2H5+ Ethyl cation 1A'Cs
429 C2H6 Ethane 1A1gD3d
430 C2H6 Ethane 1A1'D3h
431 C2H6+ ethane cation 2BgC2h
432 C2H6+ ethane cation 2AgCi
433 CH3SiH3 methyl silane 1A1C3
434 Si2H6 disilane 1EuD3d
435 GeH3CH3 methyl germane 1A1C3v
436 C2H7+ Ethane, protonated 1AC2
437 LiN Lithium Nitride 3ΣC∞v
438 LiN Lithium Nitride 1ΣC∞v
439 LiN+ Lithium Nitride cation 4ΣC∞v
440 LiP Lithium monophosphide   
441 LiP Lithium monophosphide   
442 BeN Beryllium mononitride 4ΣC∞v
443 BeN Beryllium mononitride 2ΠC∞v
444 BeN- Beryllium mononitride anion 1ΣC∞v
445 BeN+ Beryllium mononitride cation 3ΣC∞v
446 BeN+ Beryllium mononitride cation 1ΣC∞v
447 MgN Magnesium Nitride   
448 MgN Magnesium Nitride   
449 BN- boron nitride anion 2ΣC∞v
450 AlN- aluminum mononitride anion 2ΣC∞v
451 AlN+ aluminum mononitride cation 2ΠC∞v
452 BP Boron monophosphide 3ΠC∞v
453 BP Boron monophosphide 1ΣC∞v
454 AlP Aluminum monophosphide 3ΣC∞v
455 AlP Aluminum monophosphide 3ΠC∞v
456 AlP Aluminum monophosphide 1ΣC∞v
457 GaN Gallium mononitride 3ΠC∞v
458 GaN Gallium mononitride 1ΣC∞v
459 GaP Gallium monophosphide 3ΣC∞v
460 GaP Gallium monophosphide 1ΣC∞v
461 GaAs Gallium arsenide 3Π 
462 GaAs Gallium arsenide 1Σ 
463 BN boron nitride 3ΠC∞v
464 BN boron nitride 1ΣC∞v
465 BN+ boron nitride cation 2ΠC∞v
466 AlN Aluminum nitride 3ΠiC∞v
467 AlN Aluminum nitride 1ΣC∞v
468 CN Cyano radical 2ΣC∞v
469 CN- cyanide anion 1ΣC∞v
470 CN+ Cyano cation 1ΣC∞v
471 CP Carbon monophosphide 2ΣC∞v
472 CP- carbon monophosphide anion 1ΣC∞v
473 CP+ carbon monophosphide cation 3ΣC∞v
474 CP+ carbon monophosphide cation 1ΣC∞v
475 SiN Silicon nitride 2ΣC∞v
476 SiN- silicon mononitride anion 1ΣC∞v
477 SiN+ silicon mononitride cation 3ΠC∞v
478 SiP Silicon monophosphide 2ΠC∞v
479 SiP- Silicon monophosphide anion 1ΣC∞v
480 SiP+ Silicon monophosphide cation 3ΣC∞v
481 SiP+ Silicon monophosphide cation 1ΣC∞v
482 N2 Nitrogen diatomic 1ΣgD∞h
483 N2 Nitrogen diatomic   
484 N2- nitrogen diatomic anion 2ΠgD∞h
485 N2+ diatomic nitrogen cation 2ΣgD∞h
486 PN Phosphorus mononitride 1ΣC∞v
487 PN- phosphorus nitride anion 2ΠC∞v
488 PN+ phosphorus nitride cation 2ΠC∞v
489 P2 Phosphorus diatomic 1ΣgD∞h
490 P2- phosphorus diatomic anion 2ΠgD∞h
491 P2+ phosphorus diatomic cation 2ΠUD∞h
492 AsN Arsenic mononitride 1ΣC∞v
493 AsP Arsenic monophosphide 1ΣC∞v
494 As2 Arsenic diatomic 1ΣgD∞h
495 HNB hydrogen nitrogen boron 2ΣC∞v
496 HNC hydrogen isocyanide 1ΣC∞v
497 HCN Hydrogen cyanide 1ΣC∞v
498 HCN- Hydrogen cyanide anion 2A'Cs
499 HCN+ hydrogen cyanide cation 2ΠC∞v
500 HNC+ hydrogen isocyanide cation   
501 HCP Phosphaethyne 1ΣC∞v
502 HCP+ Phosphaethyne cation   
503 NNH Dinitrogen monohydride 2A'Cs
504 NNH+ Dinitrogen monohydride cation 1ΣC∞v
505 HPO Hydrogen phosphorus oxide 1A'Cs
506 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
507 LiNH2 lithium amide   
508 HBNH Boranimine 1ΣC∞v
509 CNH2 Aminomethylidyne radical 2B2C2v
510 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
511 H2CN Dihydrogen cyanide radical 2B2C2v
512 H2CN+ hydrocyanonium cation 1A1C2v
513 HCNH methyleneazane 2A'CS cis
514 HCNH methyleneazane 2A'CS trans
515 HCNH+ N-protonated HCN 1ΣC∞v
516 H2NN Isodiazene   
517 N2H2 (E)-diazene 1AgC2h
518 N2H2 (Z)-Diazene 1A1C2v
519 N2H2+ trans-diazene cation 2AGC2h
520 CH2NH Methanimine 1A'Cs
521 CH2NH+ Methanimine cation   
522 CHNH2 aminomethylene   
523 CHNH2+ Aminocarbene cation   
524 CH2PH Phosphaethene 1A'Cs
525 BH2NH2 Boranamine   
526 CH2NH2+ methyleneamine cation 1A1C2v
527 N2H4 Hydrazine 1AC2
528 N2H4+ hydrazine cation 2AGC2h
529 P2H4 Diphosphine 1AC2
530 CH3NH2 methyl amine 1A'Cs
531 CH3NH2+ methyl amine cation 2A'Cs
532 CH3PH2 Methyl phosphine 1A'Cs
533 SiH3NH2 Silane, amino   
534 N2H5+ protonated hydrazine 1A'Cs
535 BH3PH3 borane phosphine   
536 BH3NH3 borane ammonia 1A1C3v
537 CH3NH3 methyl ammonium radical 2A1C3v
538 CH3NH3+ protonated methylamine 1A1C3v
539 CH3PH3+ methyl phosphine, protonated 1A1C3v
540 NH3NH3 Ammonia Dimer 1AgC2h
541 NH3NH3 Ammonia Dimer 1A'Cs
542 LiO lithium oxide 2ΣC∞v
543 LiO- lithium oxide anion 1ΣC∞v
544 LiO- lithium oxide anion 3ΣC∞v
545 LiO+ lithium oxide cation 3ΣC∞v
546 LiO+ lithium oxide cation 1ΣC∞v
547 LiS Lithium monosulfide 2ΠC∞v
548 LiS+ Lithium sulfide cation 3ΣC∞v
549 NaO sodium monoxide 2ΣC∞v
550 NaO- sodium oxide anion 1ΣC∞v
551 NaO+ sodium oxide cation 3ΣC∞v
552 KO Potassium monoxide 2ΣC∞v
553 KO+ Potassium monoxide cation 3ΣC∞v
554 NaS Sodium sulfide 2ΠC∞v
555 CuO Copper Monoxide 2ΠC∞v
556 LiSe Lithium monoselenide   
557 BeO beryllium oxide 1ΣC∞v
558 BeO- Beryllium monoxide anion 2ΣC∞v
559 BeO+ Beryllium monoxide cation 2ΠC∞v
560 BeS beryllium sulfide 1ΣC∞v
561 MgO magnesium oxide 1Σ+C∞v
562 MgO- magnesium oxide anion 2ΣC∞v
563 MgO+ magnesium oxide cation 2ΠC∞v
564 CaO Calcium monoxide 1ΣC∞v
565 MgS magnesium sulfide 1ΣC∞v
566 MgS- magnesium sulfide anion 2ΣC∞v
567 MgS+ magnesium sulfide cation 2ΠC∞v
568 CaS Calcium sulfide 1ΣC∞v
569 ZnO zinc monoxide 1ΣC∞v
570 ZnS Zinc sulfide 1Σ+C∞v
571 BeS- Beryllium monosulfide anion 2ΣC∞v
572 BeS+ Beryllium monosulfide cation 2ΠC∞v
573 BO boron monoxide 2ΣC∞v
574 BO- boron monoxide anion 1ΣC∞v
575 AlO Aluminum monoxide 2ΣC∞v
576 AlO- Aluminum monoxide anion 1ΣC∞v
577 AlO+ aluminum monoxide cation 1ΣC∞v
578 BS boron sulfide 2ΣC∞v
579 BS- boron monosulfide anion 1ΣC∞v
580 BS+ boron monosulfide cation 1ΣC∞v
581 AlS Aluminum sulfide 2ΣC∞v
582 AlS- aluminum monosulfide anion 1ΣC∞v
583 AlS+ aluminum monosulfide cation 1ΣC∞v
584 ScO Scandium monoxide 2ΣC∞v
585 GaO Gallium monoxide 2ΣC∞v
586 GaS Gallium monosulfide   
587 BO+ boron monoxide cation 1ΣC∞v
588 CO Carbon monoxide 1ΣC∞v
589 CO Carbon monoxide 3ΠC∞v
590 CO- carbon monoxide anion 2ΠC∞v
591 CO+ carbon monoxide cation 2ΣC∞v
592 CS carbon monosulfide 1ΣC∞v
593 CS- carbon monosulfide anion 2ΠC∞v
594 CS+ carbon monosulfide cation 2ΣC∞v
595 SiO Silicon monoxide 1ΣC∞v
596 SiO- silicon monoxide anion 2ΠC∞v
597 SiO+ silicon monoxide cation 2ΣC∞v
598 SiS silicon monosulfide 1ΣC∞v
599 SiS- silicon monosulfide anion 2ΠC∞v
600 SiS+ silicon monosulfide cation 2ΣC∞v
601 TiO Titanium monoxide 3ΔC∞v
602 CSe Carbon monoselenide 1ΣC∞v
603 CSe- Carbon monoselenide anion 2ΠC∞v
604 CSe+ Carbon monoselenide cation 2ΣC∞v
605 GeO Germanium monoxide 1ΣC∞v
606 GeO+ Germanium monoxide cation 2ΣC∞v
607 GeS Germanium monosulfide 1ΣC∞v
608 SiSe Silicon Monoselenide   
609 SiSe+ Silicon Monoselenide cation   
610 GeSe Germanium monoselenide   
611 NO Nitric oxide 2ΠC∞v
612 NO- nitric oxide anion 3ΣC∞v
613 NO- nitric oxide anion 1ΔC∞v
614 NO+ nitric oxide cation 1ΣC∞v
615 NS Mononitrogen monosulfide 2ΠC∞v
616 NS- nitrogen sulfide anion 3ΣC∞v
617 NS- nitrogen sulfide anion 1ΣC∞v
618 NS+ nitrogen sulfide cation 1ΣC∞v
619 PO Phosphorus monoxide 2ΠC∞v
620 PO- phosphorus monoxide anion 3ΣC∞v
621 PO+ phosphorus monoxide cation 1ΣC∞v
622 PS phosphorus sulfide 2ΣC∞v
623 PS- phosphorus monosulfide anion 3ΣC∞v
624 PS- phosphorus monosulfide anion 1ΣC∞v
625 PS+ phosphorus monosulfide cation 1ΣC∞v
626 VO Vanadium monoxide 4Σ- 
627 AsO Arsenic monoxide 2ΠC∞v
628 NSe Nitrogen monoselenide 2ΠC∞v
629 AsS Arsenic monosulfide 2ΠC∞v
630 PSe Phosphorus monoselenide 2ΠC∞v
631 AsSe Arsenic monoselenide 2ΠC∞v
632 O2 Oxygen diatomic 3ΣgD∞h
633 O2 Oxygen diatomic 1ΔgD∞h
634 O2- oxygen diatomic anion 2ΠD∞h
635 O2-- dioxygen dianion   
636 O2+ diatomic oxygen cation 2ΠgD∞h
637 SO Sulfur monoxide 3ΣC∞v
638 SO Sulfur monoxide 1ΣC∞v
639 SO- sulfur monoxide anion 2ΠC∞v
640 SO+ sulfur monoxide cation 2ΠC∞v
641 S2 Sulfur diatomic 3ΣgD∞h
642 S2 Sulfur diatomic 1ΣD∞h
643 S2- sulfur diatomic anion 2ΠD∞h
644 S2+ sulfur diatomic cation 2ΠD∞h
645 SeO Selenium monoxide 3ΣC∞v
646 SeO Selenium monoxide 1?C∞v
647 SeO- selenium monoxide anion 2ΠC∞v
648 SeO+ selenium monoxide cation 2ΠC∞v
649 SeS Selenium monosulfide 3ΣC∞v
650 SeS- selenium monosulfide anion 2ΠC∞v
651 SeS+ selenium monosulfide cation 2ΠC∞v
652 Se2 Selenium diatomic 3ΣgD∞h
653 Se2 Selenium diatomic 1Σg+D∞h
654 Se2- selenium diatomic anion 2ΠD∞h
655 Se2+ selenium diatomic cation 2ΠgD∞h
656 LiOH lithium hydroxide 1ΣC∞v
657 NaOH sodium hydroxide 1ΣC∞v
658 KOH Potassium hydroxide 1ΣC∞v
659 BeOH beryllium monohydroxide 2A'Cs
660 BeOH beryllium monohydroxide 2ΣC∞v
661 MgOH magnesium hydroxide 2A'Cs
662 CaOH Calcium monohydroxide 2Σ+C∞v
663 HBO Boron hydride oxide 1ΣC∞v
664 HBS hydrogen boron sulfide 1ΣC∞v
665 COH Hydroxymethylidyne   
666 COH+ Carbon Monoxide, protonated 1ΣC∞v
667 HCO Formyl radical 2A'Cs
668 HCO- formyl anion 1A'Cs
669 HCO+ Formyl cation 1ΣC∞v
670 HCS Thioformyl radical 2A'Cs
671 HCS- Thioformyl anion 1A'Cs
672 HCS- Thioformyl anion 3A"Cs
673 HCS+ Thioformyl cation 1ΣC∞v
674 HNO Nitrosyl hydride 1A'Cs
675 HNO- Nitrosyl hydride anion 2A"Cs
676 HNO+ Nitrosyl hydride cation 2A'Cs
677 NOH Hydroxyimidogen 3A"Cs
678 NOH+ O-protonated nitric oxide 2A'Cs
679 HNS Sulfur imide 1A'Cs
680 HNS- Sulfur imide anion 2ACs
681 HO2 Hydroperoxy radical 2A"Cs
682 HO2- Hydroperoxy anion 1A'Cs
683 HO2+ Hydroperoxy cation 3A"Cs
684 HO2+ Hydroperoxy cation 1A'Cs
685 HSO+ Sulfur Monoxide, S-protonated   
686 SOH Sulfur Hydroxide   
687 SOH+ Sulfur Monoxide, protonated   
688 HS2 Thiosulfeno radical 2A"Cs
689 H2CO Formaldehyde 1A1C2v
690 H2CO- formaldehyde anion 2A'Cs
691 H2CO- formaldehyde anion   
692 H2CO+ formaldehyde cation 2B2C2v
693 HOCH hydroxycarbene 1A'CS trans
694 HOCH hydroxycarbene 1A'CS cis
695 H2CS Thioformaldehyde 1A1C2v
696 H2CS- thioformaldehyde anion   
697 H2CS- thioformaldehyde anion   
698 H2CS+ thioformaldehyde cation 2B2C2v
699 H2CSe Selenoformaldehyde   
700 H2NO nitroxide 2B1C2v
701 H2O2 Hydrogen peroxide 1AC2
702 H2O2 Hydrogen peroxide 1AgC2h
703 H2O2+ Hydrogen peroxide cation 2BgC2h
704 H2O2+ Hydrogen peroxide cation 2A1C2v
705 H2OO water oxide   
706 HOSH hydrogen thioperoxide   
707 H2S2 Disulfane 1AC2
708 H2S2+ hydrogen disulfide cation 2BgC2h
709 H2Se2 hydrogen diselenide   
710 CH2OH Hydroxymethyl radical 2AC1
711 CH2OH+ hydroxymethyl cation 1A'Cs
712 CH3O Methoxy radical 2A'C1
713 CH3O- methoxy anion 1A1C3v
714 CH3O+ Methoxy cation 3A1C3v
715 CH3S thiomethoxy 2A'C3v
716 H2CSH+ Thioformaldehyde, protonated 1A'Cs
717 NH2OH hydroxylamine 1A'Cs
718 NH2OH+ Hydroxylamine cation   
719 NH3O Ammonia Oxide 1A1C3v
720 H2POH Phosphinous acid 1A1'CS trans
721 H2POH Phosphinous acid 1A1'CS cis
722 H3PO Phosphine oxide 1A1C3v
723 NH2SH Thiohydroxylamine   
724 NH2SH Thiohydroxylamine   
725 NH3S sulfidoazane   
726 H3O2+ hydrogen peroxide, protonated 1A'Cs
727 CH3OH Methyl alcohol 1A'Cs
728 CH3OH- Methyl alcohol anion 2A'Cs
729 CH3OH- Methyl alcohol anion 2A'CS eclipsed
730 CH3OH+ Methyl alcohol cation 2A"Cs
731 CH3OH+ Methyl alcohol cation 2AC1
732 CH3SH Methanethiol 1A'Cs
733 CH3SH+ Methanethiol cation 2A"Cs
734 SiH3OH silanol   
735 CH3SeH Methane selenol 1A'Cs
736 NH2OH2+ protonated hydroxylamine   
737 NH3OH+ N-protonated hydroxylamine   
738 H2OH2O water dimer 1A'Cs
739 CH3OH2+ Methanol, protonated 1A'Cs
740 CH3SH2+ protonated methylsulfide 1A'Cs
741 H2ONH3 Water Ammonia Dimer 1A'C1
742 H5O2+ Dihydroxonium ion 1AC2
743 LiF lithium fluoride 1ΣC∞v
744 LiCl lithium chloride 1ΣC∞v
745 LiCl- lithium chloride anion 2ΣC∞v
746 LiCl+ lithium chloride cation 2ΠC∞v
747 NaF sodium fluoride 1ΣC∞v
748 NaF- sodium fluoride anion 2ΣC∞v
749 NaF+ sodium fluoride cation 2ΣC∞v
750 KF Potassium Fluoride 1ΣC∞v
751 NaCl Sodium Chloride 1ΣC∞v
752 NaCl- sodium chloride anion 2ΣC∞v
753 NaCl+ sodium chloride cation 2ΠC∞v
754 KCl Potassium Chloride 1ΣC∞v
755 CuF Copper monofluoride 1ΣC∞v
756 LiBr Lithium Bromide 1ΣC∞v
757 LiBr- lithium bromide anion 2ΣC∞v
758 LiBr+ lithium bromide cation 2ΠC∞v
759 CuCl Copper monochloride 1ΣC∞v
760 NaBr Sodium Bromide 1ΣC∞v
761 NaBr- sodium bromide anion 2ΣC∞v
762 NaBr+ sodium bromide cation 2ΠC∞v
763 KBr Potassium Bromide 1ΣC∞v
764 LiF- lithium fluoride anion 2ΣC∞v
765 LiF+ lithium fluoride cation 2ΠC∞v
766 BeF Beryllium monofluoride 2ΣC∞v
767 BeF- Beryllium monofluoride anion 1ΣC∞v
768 BeF+ Beryllium monofluoride cation 1ΣC∞v
769 BeCl beryllium monochloride 2ΣC∞v
770 MgF Magnesium monofluoride 2ΣC∞v
771 MgF- magnesium fluoride anion 1ΣC∞v
772 MgF+ magnesium fluoride cation 1ΣC∞v
773 CaF Calcium monofluoride 2ΣC∞v
774 MgCl magnesium monochloride 2ΣC∞v
775 MgCl- magnesium monochloride anion 1ΣC∞v
776 MgCl+ magnesium monochloride cation 1ΣC∞v
777 CaCl calcium monochloride 2ΣC∞v
778 TiCl Titanium Monochloride 4ΣC∞v
779 ZnF Zinc monofluoride 2ΣC∞v
780 ZnF- Zinc monofluoride anion 1ΣC∞v
781 ZnCl Zinc monochloride 2ΣC∞v
782 CaBr Calcium monobromide   
783 BeCl- beryllium monochloride anion 1ΣC∞v
784 BeCl+ beryllium monochloride cation 1ΣC∞v
785 BF Boron monofluoride 1ΣC∞v
786 BF- Boron monofluoride anion 2ΠC∞v
787 BF+ Boron monofluoride cation 2ΣC∞v
788 AlF Aluminum monofluoride 1Σ+C∞v
789 AlF- Aluminum monofluoride anion 2ΠC∞v
790 AlF+ Aluminum monofluoride cation 2ΣC∞v
791 BCl boron monochloride 1ΣC∞v
792 BCl- boron monochloride anion 2ΠC∞v
793 BCl+ boron monochloride cation 2ΣC∞v
794 AlCl Aluminum monochloride 1ΣC∞v
795 AlCl- aluminum monochloride anion 2ΠC∞v
796 AlCl+ aluminum monochloride cation 2ΣC∞v
797 ScF Scandium monofluoride 1ΣC∞v
798 BBr Boron monobromide 1ΣC∞v
799 GaF Gallium monofluoride 1ΣC∞v
800 GaF+ Gallium monofluoride cation 2ΣC∞v
801 AlBr Aluminum monobromide   
802 GaCl Gallium monochloride 1ΣGC∞v
803 GaCl+ Gallium monochloride cation 2ΣC∞v
804 GaBr Gallium monobromide   
805 CF Fluoromethylidyne 2ΠC∞v
806 CF- carbon monofluoride anion 3ΣC∞v
807 CF- carbon monofluoride anion 1ΣC∞v
808 CF+ carbon monofluoride cation 1ΣC∞v
809 CCl carbon monochloride 2ΠC∞v
810 CCl- carbon monochloride anion 3ΣC∞v
811 CCl+ carbon monochloride cation 1ΣC∞v
812 SiF silicon monofluoride 2ΠC∞v
813 SiF- silicon monofluoride anion 3ΣC∞v
814 SiF- silicon monofluoride anion 1ΣC∞v
815 SiF+ silicon monofluoride cation 1ΣC∞v
816 SiCl Clorosilylidyne 2ΠC∞v
817 SiCl- silicon monochloride anion 3ΣC∞v
818 SiCl+ silicon monochloride cation 1ΣC∞v
819 CBr Carbon monobromide 2ΠC∞v
820 GeF Germanium monofluoride 2ΠC∞v
821 GeF+ Germanium monofluoride cation 1ΣC∞v
822 GeCl Germanium monochloride 2ΠC∞v
823 GeCl+ Germanium monochloride cation   
824 SiBr Silicon monobromide 2ΠC∞v
825 SiBr+ Silicon monobromide cation   
826 NF nitrogen fluoride 3ΣC∞v
827 NF nitrogen fluoride 1ΣC∞v
828 NF- nitrogen monofluorine anion 2ΠC∞v
829 NF+ nitrogen monofluoirde cation 2ΠC∞v
830 NCl nitrogen monochloride 3ΣC∞v
831 NCl nitrogen monochloride 1ΣC∞v
832 NCl- nitrogen monochloride anion 2ΠC∞v
833 NCl+ nitrogen monochloride cation 2ΠC∞v
834 PF phosphorus monofluoride 3ΣC∞v
835 PF phosphorus monofluoride 1ΔC∞v
836 PF- phosphorus monofluoride anion 2ΠC∞v
837 PF+ phosphorus monofluoride cation 2ΠC∞v
838 PCl phosphorus chloride 3ΣC∞v
839 PCl phosphorus chloride 1ΣC∞v
840 PCl- phosphorus monochloride anion 2ΠC∞v
841 PCl+ phosphorus monochloride cation 2ΠC∞v
842 AsF Arsenic monofluoride 3ΣC∞v
843 AsF Arsenic monofluoride 1ΔC∞v
844 NBr nitrogen monobromide 3Σ-C∞v
845 AsCl Arsenic monochloride 3ΣC∞v
846 PBr Phosphorus monobromide   
847 FO Oxygen monofluoride 2ΠC∞v
848 FO- flourine oxide anion 1ΣC∞v
849 FO+ fluorine monoxide cation 3ΣC∞v
850 ClO Monochlorine monoxide 2ΠC∞v
851 ClO- chlorine monoxide anion 1ΣC∞v
852 ClO+ chlorine monoxide cation 3ΣC∞v
853 ClO+ chlorine monoxide cation 1ΣC∞v
854 SF Monosulfur monofluoride 2ΠC∞v
855 SF- sulfur monofluoride anion 1ΣC∞v
856 SF+ sulfur monofluoride cation 3ΣC∞v
857 SF+ sulfur monofluoride cation 1ΣC∞v
858 SCl sulfur monochloride 2ΠC∞v
859 SCl- sulfur monochloride anion 1ΣC∞v
860 SCl+ sulfur monochloride cation 3ΣgC∞v
861 SCl+ sulfur monochloride cation 1ΣC∞v
862 BrO Bromine monoxide 2ΠC∞v
863 BrO- Bromine monoxide anion 1ΣC∞v
864 BrO+ Bromine monoxide cation   
865 SeF Selenium monofluoride 2ΠC∞v
866 SBr Sulfur monobromide radical   
867 SBr+ Sulfur monobromide cation   
868 SeCl Selenium monochloride 2ΠC∞v
869 SeBr Selenium monobromide   
870 BrCl Bromine monochloride 1ΣC∞v
871 F2 Fluorine diatomic 1ΣgD∞h
872 F2- flourine diatomic anion 2ΣuD∞h
873 F2+ flourine diatomic cation 2ΠgD∞h
874 ClF Chlorine monofluoride 1Σ+C∞v
875 ClF- clorine monofluoride anion 2ΣC∞v
876 ClF+ clorine monofluoride cation 2ΠC∞v
877 Cl2 Chlorine diatomic 1ΣgD∞h
878 Cl2- chlorine diatomic anion 2ΣuD∞h
879 Cl2+ chlorine diatomic cation 2ΠgD∞h
880 BrF Bromine monofluoride 1ΣC∞v
881 BrF- bromine fluoride anion 2ΣC∞v
882 BrF+ bromine fluoride cation 2ΠC∞v
883 BrCl- bromine chloride anion 2ΣC∞v
884 BrCl+ bromine chloride cation 2ΠC∞v
885 Br2 Bromine diatomic 1ΣgD∞h
886 Br2- bromine diatomic anion 2ΣuD∞h
887 Br2+ bromine diatomic cation 2ΠgD∞h
888 HCF Fluoromethylene 1A'Cs
889 HCF Fluoromethylene 3A"Cs
890 HCCl Chloromethylene 1A'Cs
891 HCCl Chloromethylene 3A"Cs
892 HSiF fluorosilylene   
893 HSiCl Chlorosilylene   
894 HSiBr monobromosilylene   
895 CHBr bromomethylene 1A'Cs
896 CHBr bromomethylene 3A"Cs
897 HOF Hypofluorous acid 1A'Cs
898 DOCl Hypochlorous acid-d 1A'Cs
899 HOCl hypochlorous acid 1A'Cs
900 HOCl+ hypochlorous acid cation   
901 HOBr Hypobromous acid 1A'Cs
902 HOBr+ Hypobromous acid cation 2A"Cs
903 F2H+ Fluorine, protonated 1A'Cs
904 FHF- Hydrogen difluoride anion 1ΣgD∞h
905 ClFH+ Chlorine fluoride, F-protonated   
906 FClH+ Chlorine fluoride, Cl-protonated   
907 Cl2H+ Chlorine, protonated 1A'Cs
908 CH2Br bromomethyl radical 2A'Cs
909 CH2Br bromomethyl radical   
910 CH2F fluoromethyl radical 2ACs
911 CH2F+ fluoromethyl cation   
912 CH2Cl+ chloromethyl cation   
913 CH2Cl chloromethyl radical 2A'Cs
914 CH2Cl chloromethyl radical 2B1C2v
915 NH2F monofluoroamine 1A'Cs
916 NH2Cl chloramine 1A'Cs
917 H2F2 Hydrogen fluoride dimer 1AgCs
918 CH3F+ methyl fluoride cation   
919 CD3F methylfluoride-d3 1A1C3v
920 CH3F Methyl fluoride 1A1C3v
921 CD3Cl methyl chloride d3 1A1C3v
922 CH3Cl Methyl chloride 1A1C3v
923 CH3Cl+ Methyl chloride cation   
924 SiH3F monofluorosilane 1A1C3v
925 SiH3Cl chlorosilane 1A1C1
926 CH3Br methyl bromide 1A1C3v
927 GeH3F monofluorogermane   
928 GeH3Cl monochlorogermane   
929 SiH3Br bromosilane 1A1C3v
930 NH3Cl+ protonated monochloroammonia   
931 CH3ClH+ methyl chloride, protonated   
932 NH4Cl Ammonium chloride   
933 LiNe+ Lithium Neon cation   
934 Ne2 Neon diatomic 1ΣgD∞h
935 Ne2+ Neon diatomic cation 2ΣuD∞h
936 Ar2 Argon diatomic 1SgD∞h
937 Ar2+ Argon diatomic cation 2ΣuD∞h
938 Li3 Lithium trimer 2B2C2v
939 Li3+ Lithium trimer cation 1A1'D3h
940 C3 carbon trimer 1ΣgD∞h
941 C3 carbon trimer 1A1C2v
942 C3+ carbon trimer cation 2ΣuD∞h
943 SiC2 Silicon dicarbide   
944 C3H3 cyclopropenyl radical 2A'Cs
945 C3H3 Propargyl radical 2B1Cs
946 C3H3- Propargyl anion 1A'Cs
947 C3H3+ cyclopropenyl cation 1A1D3h
948 C3H3+ Propargyl cation 1A1C2v
949 C3H4 cyclopropene 1A1C2v
950 CH2CCH2 allene 1A1D2d
951 CH3CCH propyne 1A'C3v
952 C3H5 Allyl radical 2A2C2v
953 C3H5+ Allyl cation 1A1C2v
954 CH3CHCH 1-propenyl radical 2A'Cs
955 Zn(CH3)2 dimethyl zinc 1A1'D3h
956 C3H6 Cyclopropane 1A1'D3h
957 CH2CHCH3 Propene 1A'Cs
958 C3H7 n-Propyl radical 2A"C1
959 C3H7+ cyclopropane, protonated   
960 CH3CHCH3 Isopropyl radical 2AC2
961 CH3CHCH3+ Isopropyl cation 1AC2
962 C3H8 Propane 1A1C2v
963 SiH2(CH3)2 dimethylsilane 1A1C2v
964 Si3H8 trisilane   
965 LiCN lithium cyanide 1ΣC*V LiCN
966 LiCN lithium cyanide 1A'Cs
967 LiCN lithium cyanide 1ΣC*V LiNC
968 NaCN Sodium Cyanide 1ΣC∞v
969 NaCN Sodium Cyanide 1ACs
970 NaCN Sodium Cyanide 1ΣC∞v
971 KCN Potassium cyanide 1ΣC∞v
972 KCN Potassium cyanide 1ΣC∞v
973 KCN Potassium cyanide 1A'Cs
974 ZnCN Zinc monocyanide 2ΣC∞v
975 ZnNC Zinc isocyanide 2ΣC∞v
976 AlCN Aluminum monocyanide   
977 AlNC Aluminum isocyanide   
978 CN2 3H-Diazirin-3-ylidene 1A1C2v
979 CNN Diazocarbene   
980 NCN Cyanoimidogen 3ΣgD∞h
981 NCN Cyanoimidogen 1ΣgD∞h
982 N3 azide radical 2ΠgD∞h
983 N3- azide anion 1ΣGD∞h
984 N3+ azide cation 3ΣgD∞h
985 N3+ azide cation 3ΣC∞v
986 HCCN cyanomethylene 3A"Cs
987 HCCN cyanomethylene 3ΣC∞v
988 HCCN cyanomethylene   
989 HN3 hydrogen azide 1A'Cs
990 HN3+ Hydrazoic acid cation   
991 HNCNH diiminomethane 1AC2
992 CH2N2 diazirine 1A1C2v
993 CH2NN diazomethane 1A1C2v
994 NH2CN cyanamide 1A'Cs
995 NH2CN cyanamide 1A1C2v
996 HNNNH+ 1,2-Triazadienium   
997 NH2NN+ hydrazoic acid, protonated   
998 CH3CN Acetonitrile 1A1C3v
999 CH3CN- acetonitrile anion 2EC3v
1000 CH3CN- acetonitrile anion 2A'Cs
1001 CH3CN+ Acetonitrile cation 2EC3v
1002 CH3CN+ Acetonitrile cation 2A"Cs
1003 CH3NC methyl isocyanide 1A1C3v
1004 CHNCH2 2H-Azirine   
1005 CHNHCH 1H-Azirine   
1006 H2CCNH Ethenimine   
1007 H2CNCH methyleneaminomethylene   
1008 HCCNH2 Ethynamine   
1009 HCNCH2+ 2H-Azirine cation   
1010 HNCNH2+ diiminomethane, protonated 1A'Cs
1011 NCNH3+ Cyanamide, protonated 1A1C3v
1012 NH2CNH+ cyanamide, cn protonated   
1013 NH3CN+ cyanamide, amine protonated   
1014 CH2CHNH vinylazine 2A"CS cis
1015 CH2CHNH vinylazine 2A"CS trans
1016 CH3CHN methylmethaniminyl radical 2A'Cs
1017 NHCHNH2 aminomethanimine 1AC1
1018 C2H5N Aziridine 1A'C1
1019 CH2CHNH2 aminoethene 1AC1
1020 CH2NCH3 N-methylmethanimine 1A'Cs
1021 CH3CHNH ethanimine 1A'CS NH up
1022 CH3CHNH ethanimine 1A'CS NH down
1023 NH2BHNH2 diaminoborane   
1024 C2H5NH+ Protonated Aziridine 1A1C2v
1025 C2H6N+ aziridine, protonated 1A1C2v
1026 NH2CH2NH2 diaminomethane 1A1C2v
1027 NH2CH2NH2 diaminomethane 1AC2
1028 CH3CH2NH2 Ethylamine 1A'Cs
1029 CH3CH2NH2 Ethylamine   
1030 CH3NHCH3 Dimethylamine 1A'Cs
1031 CH3PHCH3 dimethylphosphine 1A'Cs
1032 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1033 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1034 Li2O dilithium oxide 1ΣgD∞h
1035 Li2O+ dilithium oxide cation 2ΠD∞h
1036 Li2S dilithium sulfide 1A1C2v
1037 Li2S dilithium sulfide   
1038 Na2O disodium monoxide 1ΣgLinear
1039 Na2O disodium monoxide 1A1C2v
1040 Na2S Sodium sulfide   
1041 Na2S Sodium sulfide   
1042 LiO2 Lithium dioxide   
1043 NaO2 Sodium superoxide   
1044 CCO Dicarbon monoxide 3ΣC∞v
1045 CCO Dicarbon monoxide 1ΠC∞v
1046 CNO- fulminate 1ΣC∞v
1047 NCO isocyanato radical 2ΠC∞v
1048 NCO- cyanate 1ΣC∞v
1049 SCN thiocyanato radical 2ΠC∞v
1050 SCN- thiocyanide anion 1ΣC∞v
1051 BO2 Boron dioxide 2A'D∞h
1052 BO2- Boron dioxide anion 1ΣgD∞h
1053 BO2+ Boron dioxide cation 3ΣgD∞h
1054 BO2+ Boron dioxide cation 1ΠgD∞h
1055 N2O Nitrous oxide 1ΣC∞v
1056 N2O- Nitrous oxide anion 2A'Cs
1057 N2O+ Nitrous oxide cation 2ΠC∞v
1058 NNS Nitrogen sulfide 1ΣC∞v
1059 PPO Phosphorus oxide phosphide 1ΣC∞v
1060 CO2 Carbon dioxide 1ΣgD∞h
1061 CO2- Carbon dioxide anion 2A1C2v
1062 CO2- Carbon dioxide anion 2ΠuD∞h
1063 CO2+ Carbon dioxide cation 2ΠgD∞h
1064 CO2+ Carbon dioxide cation 2ΠC∞v
1065 OCS Carbonyl sulfide 1ΣC∞v
1066 OCS+ Carbonyl sulfide cation 2ΠC∞v
1067 SiO2 silicon dioxide 1ΣgD∞h
1068 CS2 Carbon disulfide 1ΣgD∞h
1069 CS2- Carbon disulfide anion 2A1C2v
1070 CS2+ Carbon disulfide cation 2ΠD∞h
1071 TiO2 Titanium dioxide 1A1C2v
1072 SiS2 Silicon disulfide 1ΣGD∞h
1073 GeO2 Germanium dioxide 1ΣgD∞h
1074 OCSe Carbonyl selenide 1ΣC∞v
1075 SCSe Carbon sulfide selenide   
1076 GeS2 Germanium disulfide 1ΣGD∞h
1077 CSe2 Carbon diselenide 1A1D∞h
1078 NO2 Nitrogen dioxide 2A1C2v
1079 NO2- Nitrogen dioxide anion 1A1C2v
1080 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1081 NSO sulfinyl amidogen   
1082 PO2 Phosphorus dioxide 2A1C2v
1083 PO2- Phosphorus dioxide anion 1A1C2v
1084 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1085 SNO Nitrogen oxide sulfide   
1086 AsO2 Aresenic dioxide 2A1C2v
1087 O3 Ozone 1A1Cs
1088 O3- Ozone anion 2B1C2v
1089 O3+ Ozone cation 2A1C2v
1090 SO2 Sulfur dioxide 1A1C2v
1091 SO2- Sulfur dioxide anion 2B1C2v
1092 SO2+ Sulfur dioxide cation 2A1C2v
1093 SSO Disulfur monoxide 1A'Cs
1094 S3 Sulfur trimer 1A1C2v
1095 S3 Sulfur trimer   
1096 S3- Sulfur trimer anion 2B1C2v
1097 S3+ Sulfur trimer cation 2B2C2v
1098 SeO2 Selenium dioxide 1A1C2v
1099 SeO2+ Selenium dioxide cation 2A1C2v
1100 HCCO ketenyl radical 2ΠC∞v
1101 HCCO ketenyl radical 2A"Cs
1102 HCNO fulminic acid 1ΣC∞v
1103 HCNO fulminic acid 1A'Cs
1104 HNCO Isocyanic acid 1A'Cs
1105 HOCN cyanic acid 1A'Cs
1106 HNCS Isothiocyanic acid   
1107 HNCS Isothiocyanic acid   
1108 HSCN thiocyanic acid 1A'Cs
1109 HCO2- formate anion 1A1C2v
1110 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1111 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1112 HCOO formate neutral radical 2A'Cs
1113 HOCO Hydrocarboxyl radical 1A'cis
1114 HOCO Hydrocarboxyl radical 1A'trans
1115 HOCO+ Hydrocarboxyl cation 1A'Cs
1116 HNO2 Nitrous acid 1A'Cs
1117 HNO2+ nitrous acid cation 2A'Cs
1118 O3H+ protonated ozone 1A'Cs
1119 O3H+ protonated ozone   
1120 SO2H+ protonated sulfur dioxide 1A'Cs
1121 C2H2O Oxirene 1A1C2v
1122 CH2CO Ketene 1A1C2v
1123 CH2CO+ Ketene cation 2B1C2v
1124 HCCOH ethynol 1A'Cs
1125 CH2CS Thioketene   
1126 Be(OH)2 Beryllium hydroxide   
1127 Be(OH)2 Beryllium hydroxide   
1128 Be(OH)2 Beryllium hydroxide   
1129 Mg(OH)2 Magnesium dihydroxide 1AC2
1130 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1131 NH2NO Nitrosamide 1AC1
1132 CH2O2 Dioxirane 1A1C2v
1133 H2COO Dioxymethyl radical 2A'Cs
1134 H2COO+ dioxymethyl cation 2A'Cs
1135 HCOOH Formic acid 1A'Cs
1136 HCOOH Formic acid   
1137 H2O3 Hydrogen trioxide 1AC2
1138 HSSSH trisulfane 1AC2
1139 HSSSH trisulfane 1A'Cs
1140 NaOCH3 Sodium methoxide 1A1C3v
1141 CH2BOH hydroxy(methylene)borane 1A'Cs
1142 BH3CO Borane carbonyl 1A1C3v
1143 CH3BO Borane, methyloxo- 1A1C3v
1144 CH2CHO Vinyloxy radical 2A"Cs
1145 CH2COH+ ketene, protonated   
1146 CH3CO Acetyl radical 2A'Cs
1147 CH3CO- Acetyl anion 1A'Cs
1148 CH3CO+ acetyl cation 1A1C3v
1149 CH2NOH formaldoxime 1A'Cs
1150 CH3NO nitrosomethane 1A'Cs
1151 CHONH2 formamide 1A'Planar
1152 CHONH2 formamide 1ANon-Planar
1153 CNOH3 1,2-oxaziridine 1AC1
1154 HOCHNH hydroxymethylimine 1A'CS OH down
1155 HOCHNH hydroxymethylimine 1A'CS CH up
1156 CHSNH2 thioformamide   
1157 NHCHSH Methanimidothioic acid   
1158 CH2OOH CH2OOH radical 2AC1
1159 CH3OO methylperoxy radical 2A"Cs
1160 CH3OO- methylperoxy anion 1A'Cs
1161 CH3OO+ methylperoxy cation 1A'Cs
1162 C2H4O Ethylene oxide 1A1C2v
1163 C2H4O+ ethylene oxide cation   
1164 CH2CHOH ethenol 1A'Cs
1165 CH3CHO Acetaldehyde 1A'Cs
1166 CH3CHO+ acetaldehyde cation   
1167 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1168 C2H4S Thiirane 1A1C2v
1169 CH2CHSH Ethenethiol   
1170 CH3CHS Thioacetaldehyde 1A'C1
1171 H2CONH2+ protonated formamide 1A'Cs
1172 NH2CHOH+ Formamide, O-protonated   
1173 CH2(OH)2 methanediol 1AC2
1174 CH3OOH Methyl peroxide 1AC1
1175 CH3SSH Hydrogen methyl disulfide   
1176 HSCH2SH Methanedithiol   
1177 H2OH2CO water formaldehyde dimer 1AC1
1178 C2H4OH+ ethylene oxide, protonated 1A'Cs
1179 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1180 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1181 CH3CH2O Ethoxy radical 2A'Cs
1182 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1183 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1184 CH3OCH2 methoxymethyl radical 2AC1
1185 NH2CH2OH aminomethanol   
1186 CH3CH2OH Ethanol 1A'Cs
1187 CH3CH2OH Ethanol   
1188 CH3OCH3 Dimethyl ether 1A1C2v
1189 CH3CH2SH ethanethiol 1A'Cs
1190 CH3CH2SH ethanethiol 1AC1
1191 CH3SCH3 Dimethyl sulfide 1A1C2v
1192 CH3SCH3+ dimethyl sulfide cation   
1193 CH3SeCH3 dimethylselenide 1A1C2v
1194 CH3OHH2O methanol water dimer 1A'C1
1195 H2OCH3OH water methanol dimer 1AC1
1196 CuF2 Copper difluoride 2ΠgD∞h
1197 ZnF2 Zinc difluoride 1ΣGD∞h
1198 FCN Cyanogen fluoride 1ΣC∞v
1199 ClCN chlorocyanogen 1ΣC∞v
1200 BrCN Cyanogen bromide 1ΣC∞v
1201 FBO Boron monofluoride monoxide   
1202 BeF2 Beryllium fluoride 1ΣgD∞h
1203 MgF2 Magnesium fluoride 1ΣgD∞h
1204 BeCl2 Beryllium chloride 1ΣgD∞h
1205 MgCl2 Magnesium dichloride 1ΣgC2v
1206 CaCl2 Calcium Chloride 1ΣgD∞h
1207 ZnCl2 Zinc dichloride 1ΣGD∞h
1208 BeBr2 Beryllium bromide   
1209 CaBr2 Calcium dibromide   
1210 CaF2 Calcium difluoride 1ΣgC2v
1211 FCO Carbonyl fluoride 2A'Cs
1212 FCO+ Carbonyl fluoride cation 1ΣC∞v
1213 ClCO carbonyl monochloride 2A'Cs
1214 BF2 Boron difluoride radical 2A1C2v
1215 FNO Nitrosyl fluoride 1A'Cs
1216 ClNO Nitrosyl chloride 1A'Cs
1217 FNS Thionitrosyl fluoride 1A'Cs
1218 FSN Thiazyl fluoride 1A'Cs
1219 OPCl Phosphorus oxychloride   
1220 BrNO Nitrosyl bromide 1A'Cs
1221 CF2 Difluoromethylene 1A1D∞h
1222 CF2 Difluoromethylene 3B1C2v
1223 CF2- Difluoromethylene anion 2B1C2v
1224 CF2+ Difluoromethylene cation 2A1C2v
1225 CFCl chlorofluoromethylene 1A'Cs
1226 SiF2 Silicon difluoride 1A1C2v
1227 SiF2 Silicon difluoride 3B1C2v
1228 SiF2+ Silicon difluoride cation 2A1C2v
1229 CCl2 dichloromethylene 1A1C2v
1230 CCl2- dichloromethylene anion 2B1C2v
1231 CCl2+ dichloromethylene cation 2A1C2v
1232 SiCl2 Dichlorosilylene 1A1C2v
1233 GeF2 Germanium difluoride 1A1C2v
1234 GeCl2 Germanium dichloride 1A1C2v
1235 CBr2 dibromomethylene 1A1C2v
1236 CBr2 dibromomethylene 3B1C2v
1237 FOO Dioxygen monofluoride radical 2A"Cs
1238 FOO+ Fluorine dioxide cation   
1239 ClOO chloroperoxy radical 2A"Cs
1240 ClOO+ chloroperoxy cation 1A'Cs
1241 OClO Chlorine dioxide 2B1D∞h
1242 OClO- Chlorine dioxide anion 1A'Cs
1243 OClO+ Chlorine dioxide cation 1A1C2v
1244 ClSO Sulfur chloride oxide 2A"Cs
1245 ClS2 Sulfur chloride 2A"Cs
1246 BrOO Bromine dioxide   
1247 OBrO Bromine dioxide radical 2B1C2v
1248 NF2 Difluoroamino radical 2B1C2v
1249 NF2+ Difluoroamino cation 1A1C2v
1250 PF2 Phosphorus difluoride   
1251 PF2+ Phosphorus difluoride cation   
1252 FClO chlorosyl fluoride 1A'Cs
1253 F2O Difluorine monoxide 1A1C2v
1254 ClOF Chlorine hypofluorite 1A'Cs
1255 SF2 sulfur difluoride 1A1C2v
1256 SF2- sulfur difluoride anion 2A'Cs
1257 SF2- sulfur difluoride anion 2ΠD∞h
1258 SF2+ sulfur difluoride cation 2B1C2v
1259 Cl2O Dichlorine monoxide 1A1C2v
1260 SCl2 Sulfur dichloride 1A1C2v
1261 SeF2 Selenium difluoride   
1262 BrOCl Bromine hypochlorite 1A'Cs
1263 SeCl2 Selenium Dichloride   
1264 SBr2 Sulfur dibromide   
1265 SeBr2 Selenium dibromide   
1266 BrOBr Bromine oxide 1A1C2v
1267 F3- trifluoride anion 1ΣgD∞h
1268 F3- trifluoride anion 1ΣC∞v
1269 Cl3- trichloride anion 1ΣgD∞h
1270 Br3- tribromide anion   
1271 SFCl Sulfur chloride fluoride   
1272 HCCF Fluoroacetylene 1ΣC∞v
1273 HCCF+ fluoroacetylene cation 2ΠC∞v
1274 HCCCl Chloroacetylene 1ΣC∞v
1275 HCCBr bromoacetylene 1ΣC∞v
1276 HFCO formyl fluoride 1A'Cs
1277 HFCO+ formyl fluoride cation 2A'Cs
1278 COHCl Formyl chloride 1A'Cs
1279 COHBr Formyl bromide 1A'Cs
1280 BHF2 Difluoroborane 1A1C2v
1281 BHCl2 Borane, dichloro- 1A1C2v
1282 CHCl2 dichloromethyl radical 2B1C2v
1283 CHCl2 dichloromethyl radical 2A'Cs
1284 CHF2 difluoromethyl radical 2ACs
1285 CHF2+ difluoromethyl cation   
1286 CHFCl Chlorofluoromethyl radical   
1287 CHFCl+ Chlorofluoromethyl cation   
1288 CHCl2+ dichloromethyl cation   
1289 CHBr2 dibromomethyl radical   
1290 HOClO Chlorous acid 1AC1
1291 HOClO Chlorous acid 1A'Cs
1292 NHF2 difluoramine   
1293 NHCl2 dichloroamine   
1294 CH2F2 Methane, difluoro- 1A1C2v
1295 CH2FCl fluorochloromethane 1A'Cs
1296 SiH2F2 difluorosilane   
1297 CH2Cl2 Methylene chloride 1A1C2v
1298 CH2BrF Methane, bromofluoro- 1A'Cs
1299 CH2BrCl Methane, bromochloro- 1A'Cs
1300 CH2Br2 dibromomethane 1A1C2v
1301 SiH2Cl2 dichlorosilane 1A1C2v
1302 CH2CHF Ethene, fluoro- 1A'Cs
1303 CH2CHF+ fluoroethene cation 2A"Cs
1304 C2H3Cl Ethene, chloro- 1A'Cs
1305 C2H3Br vinyl bromide 1A'Cs
1306 CH2FOH fluoromethanol   
1307 CH3OCl methyl hypochlorite 1A'Cs
1308 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1309 CHClCH3 1-chloroethyl radical 2AC1
1310 C2H5F fluoroethane 1A'Cs
1311 CH3CH2Cl Ethyl chloride 1A'Cs
1312 C2H5Br Ethyl bromide 1A'Cs
1313 KrF2 Krypton difluoride 1ΣGD∞h
1314 B4H10 Tetraborane(10) 1A1C2v
1315 C4 Carbon tetramer 3ΣgD∞h
1316 C4 Carbon tetramer   
1317 C4+ Carbon tetramer cation 2ΠgD∞h
1318 C4H2 Diacetylene 1ΣgD∞h
1319 C4H2+ diacetlyene cation 2ΠgD∞h
1320 C4H2+ diacetlyene cation   
1321 C2H3CCH 1-Buten-3-yne 1A'C1
1322 C4H4 cyclobutadiene 1AgD2h
1323 C4H4 cyclobutadiene 1A1gD4h
1324 C4H4 Tetrahedrane   
1325 H2CCCCH2 Butatriene 1AgD2h
1326 C4H6 1-Methylcyclopropene 1AC1
1327 C4H6 Cyclobutene 1A1C2v
1328 C4H6 Methylenecyclopropane 1A1C2v
1329 CH2CCHCH3 1,2-Butadiene 1A'C1
1330 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1331 CH2CHCHCH2 1,3-Butadiene 1AC2
1332 CH3CCCH3 2-Butyne 1A1'D3h
1333 CHCCH2CH3 1-Butyne 1A'Cs
1334 CH3CHCHCH2 methylallyl radical 2A"Cs
1335 C4H8 methylcyclopropane 1A'Cs
1336 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1337 CH2CHCH2CH3 1-Butene 1AC1
1338 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1339 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1340 Al(CH3)3 trimethyl aluminum 1A'C3h
1341 C(CH3)3 Tert-butyl radical 2A"C3v
1342 CH2CH(CH3)2 Isobutyl radical 2A'C1
1343 CH3CHCH2CH3 2-Butyl radical 1AC1
1344 CH3CH(CH3)CH3 Isobutane 1A1C3v
1345 CH3CH2CH2CH3 Butane 1AgAnti
1346 CH3CH2CH2CH3 Butane 1AGauche
1347 SiH(CH3)3 trimethylsilane 1A1C3v
1348 Li3N trilithium nitride 1A'D3h
1349 Li3N trilithium nitride 1A1C3v
1350 C2N2 Cyanogen 1ΣgD∞h
1351 C2N2+ Cyanogen cation 2ΠgD∞h
1352 P4 Phosphorus tetramer 1A1Td
1353 As4 Arsenic tetramer 1A1Td
1354 HCCCN Cyanoacetylene 1ΣC∞v
1355 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1356 H2CNCN cyanamide, methylene   
1357 HNCCNH Ethenediimine   
1358 C3H3N acrylonitrile 1A'Cs
1359 C3H3N+ acrylonitrile cation 2A"Cs
1360 CH3N3 methyl azide 1A'Cs
1361 NH2CCNH2 Diaminoacetylene 1AC2
1362 NH2CH2CN Aminoacetonitrile 1A'Cs
1363 CH3NHN2+ methyl azide, protonated 1AC1
1364 C2H5CN ethyl cyanide 1A'Cs
1365 CH5N3 Guanidine 1AC1
1366 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1367 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1368 H2NCHCHNH2 diaminoethylene   
1369 CH6N3+ guanidinium 1A1'D3h
1370 CH6N3+ guanidinium 1A1D3
1371 C3H7N Cyclopropylamine 1A'C1
1372 C4H8 cyclobutane 1A1D2d
1373 C2H8N2 Ethylenediamine 1AgC2h
1374 CH3NHNHCH3 dimethyl hydrazine 1AC2
1375 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1376 N(CH3)3 Trimethylamine 1A1C3v
1377 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1378 P(CH3)3 trimethylphosphine 1A1C3v
1379 N(SiH3)3 trisilylamine   
1380 As(CH3)3 trimethyl arsine 1A1C3v
1381 (CH3)3NH+ protonated trimethyl amine   
1382 C3H7NH3+ n-propylamine, protonated 1A'Cs
1383 Na2O2 disodium dioxide   
1384 K2O2 dipotassium dioxide   
1385 C3O Tricarbon monoxide 1ΣC∞v
1386 B2O2 Diboron dioxide 1ΣgD∞h
1387 ONNO NO dimer 1Agtrans C2H
1388 ONNO NO dimer 1A1cis C2V
1389 S2N2 Disulfur dinitride 1AGD2h
1390 CO3-- carbonate 1A1'D3h
1391 CS3-- Carbonotrithioate   
1392 NO3 Nitrogen trioxide 2A1'all bonds equal
1393 NO3 Nitrogen trioxide 2B2one long, two short
1394 NO3- nitrate anion 1A1'D3h
1395 NO3+ nitrogen trioxide cation 1A1C2v
1396 NO3+ nitrogen trioxide cation 1A1'D3h
1397 SO3 Sulfur trioxide 1A1'D3h
1398 SO3- Sulfur trioxide anion 2A1pyramidal
1399 SO3- Sulfur trioxide anion 2A2"planar
1400 SO3-- Sulfate dianion   
1401 SO3+ Sulfur trioxide cation 2A2'D3h
1402 SeO3 selenium trioxide 1A1'D3h
1403 S4 Sulfur tetramer   
1404 S4 Sulfur tetramer   
1405 S4 Sulfur tetramer   
1406 HCO3- bicarbonate anion 1A'Cs
1407 HNO3 Nitric acid 1A'Cs
1408 HSO3 Hydroxysulfonyl radical 2AC1
1409 NH2NO2 nitramide 1A'Cs
1410 C3H2O Propadienal   
1411 C3H2O Propadienal   
1412 C2H2O2 Ethanedial 1AgC2h
1413 C2H2O2+ Ethanedial cation 2AGC2h
1414 H2CO3 Carbonic acid 1A1C2v
1415 H2CO3 Carbonic acid   
1416 H2NO3+ Nitric Acid, Protonated 1A1C2v
1417 H2SO3 Sulfurous acid 1A'Cs
1418 C2H3NO Nitrosoethylene   
1419 CH3NCO methylisocyante   
1420 HOCH2CN cyanomethanol   
1421 HOCH2CN cyanomethanol   
1422 CH3COO- acetate anion 1A'eclipsed
1423 CH3NO2 Methane, nitro- 1A'Cs
1424 CH3ONO Methyl nitrite 1A'C1
1425 CH3ONO Methyl nitrite   
1426 NH2COOH Carbamic acid 1A'Cs
1427 NH2COOH Carbamic acid 1AC1
1428 H3BO3 Boric acid 1A'C3h
1429 H3AlO3 Aluminum hydroxide   
1430 H3CO3+ carbonic acid, protonated 1A'C3h
1431 C3H4O 2-Propyn-1-ol 1A'Cs
1432 C3H4O allenol 1A'Cs
1433 C3H4O Cyclopropanone 1A1C2v
1434 C3H4O Methylketene 1A'Cs
1435 CH2CHCHO Acrolein 1A'Cs
1436 CH2CHCHO Acrolein   
1437 NH2CONH2 Urea 1AC2
1438 NH2CONH2 Urea 1A'Cs
1439 NH2CONH2 Urea 1A1C2v
1440 NH2CONH2+ Urea cation 2A2C2
1441 NH2CSNH2 Thiourea 1AC2
1442 C2H4O2 1,3-dioxetane 1AgD2h
1443 CH3COOH Acetic acid 1A'Cs
1444 CH3OCHO methyl formate 1A'Cs
1445 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1446 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1447 NH3COOH+ protonated Carbamic acid 1A'Cs
1448 H2OHCOOH Water formic acid dimer 1 1AC1
1449 H2OHCOOH Water formic acid dimer 2 1AC1
1450 HCOOHH2O Formic acid water dimer 1AC1
1451 HOCH2OOH hydroxy methyl peroxide 1AC1
1452 CH3COCH2 Acetonyl radical 2A"Cs
1453 CH2C(OH)NH2 1-amino vinyl alchohol   
1454 CH3C(OH)=NH Ethaninidic acid   
1455 CH3CHNOH Acetaldoxime 1A'CS trans
1456 CH3CHNOH Acetaldoxime 1A'CS cis
1457 CH3CONH2 Acetamide 1A'C1
1458 HCONHCH3 N-methylformamide 1A'CS cis
1459 HCONHCH3 N-methylformamide 1A'CS trans
1460 CH3CSNH2 Ethanethioamide   
1461 CH5N2O+ urea, N-protonated 1A'Cs
1462 H2NCOHNH2+ urea, protonated 1A'Cs
1463 C2H5OO ethylperoxy radical 2A'Cs
1464 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1465 C3H5OH Cyclopropanol 1AC1
1466 C3H6O 2-Propen-1-ol 1AC1
1467 C3H6O Acetone enol 1A'Cs
1468 C3H6O Oxetane 1A1C2v
1469 C3H6O Oxetane 1A'Cs
1470 C3H6O Propylene oxide 1AC1
1471 CH3CH2CHO Propanal 1A'Cs
1472 CH3COCH3 Acetone 1A1C2v
1473 CH3COCH3 Acetone 3A"Cs
1474 CH3COCH3- acetone anion 2A'Cs
1475 C3H6S Thietane 1A'Cs
1476 C3H6S Thiirane, methyl- 1AC1
1477 CH3CSCH3 Thioacetone 1A1C2v
1478 C2H6O2 1,2-Ethanediol 1AgC2h
1479 CH3OOCH3 dimethylperoxide 1AgC2h
1480 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1481 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1482 CH3SSCH3 Disulfide, dimethyl 1AC2
1483 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1484 C3H7OH 1-Propanol 1A'Cs
1485 C3H7OH 1-Propanol   
1486 CH3CHOHCH3 Isopropyl alcohol 1AC1
1487 CH3OC2H5 Ethane, methoxy- 1A'Cs
1488 C3H7SH 1-Propanethiol 1A'Cs
1489 CH3CHSHCH3 2-Propanethiol 1A'Cs
1490 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1491 H2OCH3OCH3 water dimethylether dimer 1AC1
1492 Li2F2 Lithium fluoride dimer   
1493 Na2Cl2 Disodium dichloride 1AgC2h
1494 C2F2 difluoroacetylene 1ΣgD∞h
1495 C2Cl2 dichloroacetylene 1ΣgC2h
1496 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1497 FNO2 Nitryl fluoride 1A1C2v
1498 FONO Nitrosyl hypofluorite 1A'CS cis
1499 ClNO2 Nitryl chloride 1A1C2v
1500 ClONO chlorine nitrite 1A'CS cis
1501 ClONO chlorine nitrite   
1502 BrONO Bromine nitrite 1A'CS cis
1503 N2F2 (Z)-Difluorodiazene 1A1C2v
1504 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1505 CF2O Carbonic difluoride 1A1C2v
1506 CF2O+ Carbonic difluoride cation   
1507 COFCl Carbonic chloride fluoride 1A'Cs
1508 CCl2O Phosgene 1A1C2v
1509 Cl2CS Thiophosgene 1A1C2v
1510 COBr2 Carbonic dibromide 1A1C2v
1511 BF3 Borane, trifluoro- 1A'D3h
1512 BF3- Borane, trifluoro- anion 2A1D3h
1513 BF3- Borane, trifluoro- anion 2A1C3v
1514 BF3+ boron trifluoride cation 2A2'D3h
1515 BF3+ boron trifluoride cation 2B2C2v
1516 BF3+ boron trifluoride cation   
1517 AlF3 Aluminum trifluoride 1A1'D3h
1518 BClF2 Chlorodifluoroborane   
1519 AlF2Cl Aluminum chloride difluoride 1A1C2v
1520 ScF3 Scandium trifluoride 1A1'D3h
1521 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1522 BCl3 Borane, trichloro- 1A1'D3h
1523 BCl3+ Boron Trichloride cation   
1524 GaF3 Gallium trifluoride 1A1'D3h
1525 AlCl3 Aluminum trichloride 1A1'D3h
1526 GaCl3 Gallium trichloride 1A1'D3h
1527 BBr3 Boron tribromide 1A1'D3h
1528 ClO3- chlorate anion 1A1C3v
1529 CF3 Trifluoromethyl radical 2A1C3v
1530 CF3- Trifluoromethyl anion 1A1C3v
1531 CF3+ Trifluoromethyl cation 1A1'D3h
1532 CF2Cl difluorochloromethyl radical   
1533 SiF3 Silicon trifluoride radical 2A1C3v
1534 SiF3+ Silicon trifluoride cation 1A1'D3h
1535 CFCl2 dichlorofluoromethyl radical   
1536 CCl3 Trichloromethyl radical 2A1C3
1537 CCl3- Trichloromethyl anion 1A1C3v
1538 CCl3+ Trichloromethyl cation 1A1'D3h
1539 SiCl3 trichlorosilyl radical 2A1C3v
1540 SiCl3+ trichlorosilyl cation 1A1'D3h
1541 CBr3 tribromomethyl radical   
1542 FOOF Perfluoroperoxide 1AC2
1543 ClO2F Chloryl fluoride 1A'Cs
1544 F2SO Thionyl Fluoride 1A'Cs
1545 ClOOCl Dichlorine dioxide 1AC2
1546 FSSF Difluorodisulfane 1AC2
1547 S2F2 Thio-thionyl fluoride 1A'Cs
1548 SOCl2 thionyl chloride 1A'Cs
1549 SSCl2 Thiothionyl chloride   
1550 SeOCl2 selenium oxychloride 1A'Cs
1551 NF3 Nitrogen trifluoride 1A1C3v
1552 NF3- Nitrogen trifluoride anion 2A1C3v
1553 NF3- Nitrogen trifluoride anion 2ACs
1554 NF3+ Nitrogen trifluoride cation 2A1C3v
1555 PF3 Phosphorus trifluoride 1A1C3v
1556 NCl3 nitrogen trichloride 1A1C3v
1557 AsF3 Arsenic trifluoride 1A1C3v
1558 PCl3 Phosphorus trichloride 1A1C3v
1559 AsCl3 Arsenous trichloride 1A1C3v
1560 NBr3 Nitrogen Tribromide 1A1C3v
1561 PBr3 Phosphorus tribromide 1A1C3v
1562 ClSSCl Disulfur dichloride 1AC2
1563 SF3 Sulfur trifluoride 2A'Cs
1564 ClF3 Chlorine trifluoride 1A1'D3h
1565 ClF3 Chlorine trifluoride 1A1C2v
1566 BrF3 Bromine trifluoride 1A1C2v
1567 HClO3 Chloric Acid 1A'Cs
1568 HClO3 Chloric Acid 1AC1
1569 CHF3 Methane, trifluoro- 1A1C3v
1570 CHF2Cl difluorochloromethane 1A'Cs
1571 SiHF3 trifluorosilane   
1572 CHFCl2 fluorodichloromethane 1A'Cs
1573 CDCl3 trichloromethane-d 1A1C3v
1574 CHCl3 Chloroform 1A1C3v
1575 CHBrF2 Methane, bromodifluoro- 1A'Cs
1576 SiHCl3 Trichlorosilane 1A1C3v
1577 CHFClBr fluorochlorobromomethane 1AC1
1578 CHBrCl2 Methane, bromodichloro- 1A'Cs
1579 CHBr2F dibromofluoromethane   
1580 CHClBr2 Methane, dibromochloro- 1A'Cs
1581 CHBr3 bromoform 1A1C3v
1582 NF3H+ protonated nitrogen trifluoride 1A1C3v
1583 AsF3H+ Arsenic trifluoride, protonated   
1584 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1585 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1586 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1587 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1588 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1589 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1590 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1591 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1592 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1593 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1594 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1595 CH2FCHO Fluoroacetaldehyde   
1596 CH2FCHO Fluoroacetaldehyde   
1597 CH3COF Acetyl fluoride 1A'NULL
1598 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1599 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1600 CH3COCl Acetyl Chloride 1A'Cs
1601 C2H4F2 1,2-difluoroethane 1AgC2H anti
1602 C2H4F2 1,2-difluoroethane 1AC2 gauche
1603 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1604 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1605 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1606 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1607 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1608 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1609 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1610 CH2BrCH2Cl 1-bromo-2-chloroethane   
1611 CH2BrCH2Cl 1-bromo-2-chloroethane   
1612 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1613 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1614 CH2CHCH2F Allyl Fluoride   
1615 CH2CHCH2F Allyl Fluoride   
1616 CH3CHCHF trans-1-Fluoro-1-propene   
1617 C3H5Cl 1-Propene, 3-chloro- 1AC1
1618 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1619 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1620 CH2FCH2OH 2-fluoroethanol   
1621 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1622 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1623 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1624 CH2FCH2CH3 1-Fluoropropane   
1625 CH3CHFCH3 2-Fluoropropane 1A'Cs
1626 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1627 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1628 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1629 CH3CH2CH2Br n-propyl bromide 1A'Cs
1630 CH3CHBrCH3 i-propyl bromide 1A'Cs
1631 B5H9 pentaborane9   
1632 C5H4 pentatetraene   
1633 C5H5 cyclopentadienyl radical 2E1"D5h
1634 C5H5 cyclopentadienyl radical 2B1C2v
1635 C5H5- cylopentadienyl anion 1A1'D5h
1636 C5H6 1,3-Cyclopentadiene 1A1C2v
1637 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1638 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1639 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1640 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1641 C5H6 Cyclopropylacetylene 1A'C1
1642 C5H6 Propellane 1A1D3h
1643 C5H7 1,3-pentadienyl radical 2B1C2v
1644 C5H7 cyclopentenyl radical 2A2C2v
1645 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1646 C5H8 1,2-Pentadiene 1A'C1
1647 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1648 C5H8 1,3-Pentadiene, (E)- 1A'C1
1649 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1650 C5H8 1,4-Pentadiene 1AC2
1651 C5H8 1-pentyne 1A'Cs
1652 C5H8 2,3-Pentadiene 1AC1
1653 C5H8 Bicyclo[1.1.1]pentane   
1654 C5H8 Cyclobutane, methylene- 1A'Cs
1655 C5H8 Cyclopentene 1A'Cs
1656 C5H8 Ethenylcyclopropane 1A'Cs
1657 C5H10 1-Butene, 2-methyl- 1AC1
1658 C5H10 2-Butene, 2-methyl- 1A'Cs
1659 C5H10 2-Pentene, (E)- 1A'Cs
1660 C5H10 2-Pentene, (Z)- 1AC1
1661 C5H10 Cyclopentane 1AC1
1662 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1663 CH2CHCH2CH2CH3 1-pentene 1AC1
1664 CH2CHCH2CH2CH3 1-pentene 1AC1
1665 C5H11 2-Methylbut-2-yl radical 1AC1
1666 C5H12 Butane, 2-methyl- 1AC1
1667 C5H12 Pentane 1A1C2v
1668 C5H12 Propane, 2,2-dimethyl- 1A1Td
1669 Si(CH3)4 tetramethylsilane 1A1Td
1670 N2O3 Dinitrogen trioxide 1A'Cs
1671 C3H2N2 Malononitrile 1A1Cs
1672 CH2N4 1H-Tetrazole 1A'Cs
1673 C3H3N2 imidazolyl radical 2B1C2v
1674 C3H3N2- imidizolyl anion 1A1C2v
1675 C4H4N pyrrolide radical 2A2C2v
1676 C4H4N- pyrrolide anion 1A1C2v
1677 C3H4N2 1H-Imidazole 1A'Cs
1678 C3H4N2 1H-Pyrazole 1A'Cs
1679 C3H4N2 2H-Imidazole 1A1C2v
1680 C3H4N2 4H-Imidazole 1A'Cs
1681 C4H5N (E)-2-Butenenitrile 1A'Cs
1682 C4H5N (Z)-2-Butenenitrile 1A'Cs
1683 C4H5N 2H-pyrrole 1A'Cs
1684 C4H5N 3H-pyrrole 1A'Cs
1685 C4H5N Cyclopropanecarbonitrile 1A'Cs
1686 C4H5N Pyrrole 1A1C2v
1687 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1688 C4H6N+ pyrrole, beta-protonated 1A'Cs
1689 C4H6N+ pyrrole, protonated 1A1C2v
1690 C3H6N2 3-Aminopropionitrile 1A'Cs
1691 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1692 CH3CH2CH2CN Butanenitrile 1A'Cs
1693 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1694 C5H8 Spiropentane 1A1D2d
1695 C4H9N Cyclobutylamine 1A'Cs
1696 C4H9N Pyrrolidine 1A'Cs
1697 C3H10N2 1,2-Diaminopropane 1AC1
1698 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1699 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1700 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1701 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1702 NH(C2H5)2 diethylamine 1A'Cs
1703 NC4H12+ tetramethyl ammonium cation 1A1Td
1704 C3O2 Carbon suboxide 1ΣGD∞h
1705 C3O2+ Carbon suboxide cation 2ΠUD∞h
1706 B2O3 diboron trioxide   
1707 B2O3 diboron trioxide   
1708 MgCO3 Magnesium Carbonate 1A1C2v
1709 BeCO3 Beryllium Carbonate 1A1C2v
1710 CaCO3 Calcium Carbonate 1A1C2v
1711 ONONO Nitrosyl nitrite 1A1C2v
1712 PO4--- phosphate 1A1Td
1713 SO4-- sulfate 1A1Td
1714 HOONO2 peroxy nitric acid 1AC1
1715 HSO4- bisulfate anion 1A'Cs
1716 C3H2O2 Propiolic acid 1A'Cs
1717 CHOCOOH oxo acetic acid 1A'Cs
1718 CHOOCHO diformyl ether   
1719 H2SO4 Sulfuric acid 1AC1
1720 H2SeO4 Selenic acid 1AC2
1721 C3H3NO Isoxazole 1A'Cs
1722 C3H3NO Oxazole 1A'Cs
1723 C3H3NS Thiazole   
1724 CH3C(O)OO acetyl peroxy radical 1A'Cs
1725 CH3NO3 Methyl nitrate 1A'Cs
1726 H3PO4 Phosphoric Acid 1AC3
1727 C4H4O Furan 1A1C2
1728 CH3COCCH 3-butyn-2-one 1A'Cs
1729 C4H4S Thiophene 1A1C2v
1730 C4H4Se selenophene   
1731 C3H4O2 β–Propiolactone 1A'Cs
1732 C3H4O2 2-Propenoic acid 1A'Cs
1733 C3H4O2 Methyl glyoxal 1A'Cs
1734 C3H4O2 propanedial 1AC1
1735 C3H4O2 propenalol 1A'Cs
1736 HOCHCCHOH allenediol 1AC2
1737 C2H4O3 1,2,3-trioxolane 1A'Cs
1738 C2H4O3 trioxolane124 1AC2
1739 HOCH2COOH Hydroxyacetic acid 1ACs
1740 CH2CHCONH2 Acrylamide 1ACs
1741 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1742 CH3OCH2CN Methoxyacetonitrile 1AC1
1743 CH5N3S Hydrazinecarbothioamide 1AC1
1744 H2NCH2COOH Glycine 1A'Cs
1745 CH3SO2NH2 methanesulfonamide 1A'Cs
1746 C4H6O cis-2-butenal 1ACs
1747 C4H6O Cyclobutanone 1A1C2v
1748 C4H6O Furan, 2,3-dihydro- 1AC1
1749 C4H6O Furan, 2,5-dihydro- 1A1Cs
1750 CH2CHOCHCH2 Vinyl ether 1A1C2v
1751 CH2CHOCHCH2 Vinyl ether 1AC1
1752 CHOCHCHCH3 2-Butenal 1A'Cs
1753 C4H6S Thiophene, 2,3-dihydro- 1AC1
1754 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1755 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1756 CH2CHSCHCH2 Divinyl sulfide   
1757 C2H6N2O Urea, methyl- 1AC1
1758 C3H6O2 1,3-Dioxolane 1AC2
1759 CH3CH2COOH Propanoic Acid 1A'Cs
1760 CH3COOCH3 methyl acetate 1A'Cs
1761 HCOOC2H5 Ethyl formate 1A'Cs
1762 C2H6O2S Dimethyl sulfone 1A1C2v
1763 CH3SSSCH3 dimethyl trisulfide 1AC2
1764 C3H7NO dimethylformamide 1A'Cs
1765 C3H7NO dimethylformamide 1AC1
1766 C3H7NO dimethylformamide 1A'CS methyls geared
1767 C3H7NO Propanamide 1A'C1
1768 C2H3OC2H5 Ethene, ethoxy- 1AC1
1769 C4H8O Cyclobutanol 1A'C1
1770 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1771 CH3COCH2CH3 2-Butanone 1A'Cs
1772 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1773 CHOCH2CH2CH3 Butanal 1A'Cs
1774 C4H8S Thiophene, tetrahydro- 1AC1
1775 C3H8O2 1,3-Propanediol 1A1C1
1776 C3H8O2 1,3-Propanediol 1AC1
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- 1A'Cs
1786 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1787 C4H10O Ethoxy ethane 1A1C2v
1788 C4H10O Methyl propyl ether 1AC1
1789 C4H10O Propane, 2-methoxy- 1A'Cs
1790 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1791 C2H5SC2H5 Diethyl sulfide 1A1C2v
1792 C4H9SH 1-Butanethiol   
1793 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1794 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1795 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1796 FNO3 Fluorine nitrate 1A'Cs
1797 ClONO2 Chlorine nitrate 1A'Cs
1798 BrONO2 Bromine nitrate 1A'Cs
1799 TiCl4 Titanium tetrachloride 1A1Td
1800 ClO4- perchlorate anion 1A1Td
1801 BF4- tetrafluoroboron anion 1A1Td
1802 ClFO3 Perchloryl fluoride 1A1Cs
1803 SO2F2 Sulfuryl fluoride 1A1C2v
1804 SO2Cl2 Sulfuryl chloride 1A1C2v
1805 F3NO Nitrogen trifluoride oxide 1A1C3v
1806 F3PO Phosphoryl fluoride 1A1C3v
1807 Cl3PO Phosphoryl chloride 1A1C3v
1808 CF4 Carbon tetrafluoride 1A1Td
1809 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1810 SiF4 Silicon tetrafluoride 1A1Td
1811 CF2Cl2 difluorodichloromethane 1A1C2v
1812 TiF4 Titanium tetrafluoride 1A1Td
1813 CFCl3 Trichloromonofluoromethane 1A1C3v
1814 CF3Br Bromotrifluoromethane 1A1C3v
1815 GeF4 Germanium tetrafluoride 1A1Td
1816 CCl4 Carbon tetrachloride 1A1Td
1817 CCl4+ Carbon tetrachloride cation 2B1C2v
1818 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1819 SiCl4 Silane, tetrachloro- 1A1Td
1820 CBrCl2F bromodichlorofluoromethane   
1821 CBrCl3 Methane, bromotrichloro- 1A1C3v
1822 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1823 GeCl4 Germanium Tetrachloride 1A1Td
1824 CBr2ClF dibromochlorofluoromethane   
1825 CBr2Cl2 dibromodichloromethane 1A1C2v
1826 CFBr3 fluorotribromomethane 1A1C3v
1827 CBr3Cl tribromochloromethane 1A1C3v
1828 CBr4 Carbon tetrabromide 1A1Td
1829 SiBr4 Silicon tetrabromide 1A1Td
1830 GeBr4 Germanium tetrabromide   
1831 ClOF3 Chlorine trifluoride oxide 1A'Cs
1832 SF4 Sulfur tetrafluoride 1A1C2v
1833 SeF4 Selenium tetrafluoride   
1834 SCl4 Sulfur tetrachloride   
1835 C2HF3 Trifluoroethylene 1A'Cs
1836 C2HF3+ Trifluoroethylene cation 2A"Cs
1837 CHClCCl2 Trichloroethylene 1A'Cs
1838 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1839 HClO4 perchloric acid 1ACs
1840 HSO3F Fluorosulfonic acid 1AC1
1841 CF3OH trifluoromethanol 1A'Cs
1842 CH2ClCCCl 1,3-dichloropropyne   
1843 CHCl2CCH 3,3-dichloropropyne   
1844 CHCl2CHO dichloroacetaldehyde 1AC1
1845 CHCl2CHO dichloroacetaldehyde   
1846 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1847 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1848 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1849 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1850 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1851 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1852 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1853 CH2ClCHCl2 1,1,2-trichloroethane   
1854 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1855 SiCl3CH3 methyltrichlorosilane 1A1C3v
1856 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1857 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1858 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1859 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1860 CH2FCH2CH2F 1,3-difluoropropane   
1861 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1862 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1863 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1864 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1865 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1866 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1867 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1868 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1869 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1870 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1871 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1872 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1873 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1874 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1875 C2H2N2O Furazan   
1876 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1877 NH3BF3 Amminetrifluoroboron 1A1C3v
1878 C6H2 hexatriyne 1ΣgD∞h
1879 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1880 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1881 C6H4 Benzyne 1A1C2v
1882 C6H5 phenyl 2A1C2v
1883 C6H5- phenyl anion 1A1C2v
1884 C6H6 Prismane   
1885 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1886 C6H6 2,4-Hexadiyne 1A1'D3h
1887 C6H6 Benzene 1A1gD6h
1888 C6H6 Benzvalene 1A1C2v
1889 C6H6 Dewar Benzene   
1890 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1891 C6H6 Trimethylenecycopropane 1A'D3h
1892 C6H7+ benzene, protonated 1A1C2v
1893 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1894 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1895 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1896 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1897 C6H8 1,4-Cyclohexadiene 1AgC2v
1898 C6H8 3-Methylenecyclopentene 1AC1
1899 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1900 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1901 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1902 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1903 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1904 C6H10 1,4-Hexadiene, (E)- 1AC1
1905 C6H10 1,4-Hexadiene, (Z)- 1AC1
1906 C6H10 1,5-Hexadiene 1AgC2
1907 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1908 C6H10 1-Hexyne 1A'Cs
1909 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1910 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1911 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1912 C6H10 2-Hexyne 1A'C1
1913 C6H10 3-Hexyne 1A1C2v
1914 C6H10 cyclohexene 1AC2
1915 C6H10 Cyclopentene, 1-methyl- 1AC1
1916 C6H10 Cyclopentene, 3-methyl- 1AC1
1917 C6H10 Cyclopentene, 4-methyl- 1AC1
1918 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1919 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1920 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1921 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1922 C6H12 (E)-2-Hexene 1A'Cs
1923 C6H12 (E)-2-Hexene 1AC1
1924 C6H12 (E)-2-Hexene 1A'Cs
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-2-ene 1AC1
1930 C6H12 (Z)-hex-3-ene 1AC2
1931 C6H12 2,3-dimethylbut-1-ene 1A'C2
1932 C6H12 3-methylenepentane 1AC1
1933 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1934 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1935 C6H12 Cyclohexane 1A1gChair
1936 C6H12 Cyclohexane 1Atwist boat
1937 C6H12 Cyclopentane, methyl- 1AC1
1938 C6H12 Ethylcyclobutane 1AC1
1939 C6H12 hex-1-ene 1A'Cs
1940 C6H14 Butane, 2,2-dimethyl- 1A'C1
1941 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1942 C6H14 Hexane 1AgC2h
1943 C6H14 Pentane, 2-methyl- 1AC1
1944 C6H14 Pentane, 3-methyl- 1A'Cs
1945 C4N2 2-Butynedinitrile 1ΣgD∞h
1946 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1947 C4H2N2 Fumaronitrile 1AgC2h
1948 C2H2N4 sym-tetrazine 1AgD2h
1949 C3H3N3 1,3,5-Triazine 1A1'D3h
1950 CH3N5 5-Aminotetrazole 1AC1
1951 C4H4N2 1,3-Diazine 1A1C2v
1952 C4H4N2 Pyrazine 1AgD2h
1953 C4H4N2 Pyridazine 1A1C2v
1954 C4H4N2 Succinonitrile 1AgC2h
1955 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1956 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1957 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1958 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1959 C5H5N Pyridine 1A1C2v
1960 B3N3H6 borazine 1A1'D3h
1961 C6H6 Fulvene 1A1C2v
1962 C5H6N+ Pyridinium 1A1C2v
1963 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1964 C5H7N (E)-2-Pentenenitrile 1A'Cs
1965 C5H7N (E)-3-Pentenenitrile 1AC1
1966 C5H7N (Z)-2-Pentenenitrile 1AC1
1967 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1968 C5H7N Cyclobutanecarbonitrile 1A'Cs
1969 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1970 C5H9N Butanenitrile, 2-methyl- 1AC1
1971 C5H9N Pentanenitrile 1A'Cs
1972 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1973 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1974 C5H11N Cyclopentanamine 1A'Cs
1975 C5H11N Piperidine 1A'NH equatorial
1976 C5H11N Piperidine 1A'NH axial
1977 C4H12N2 1,2-Butanediamine 1AC1
1978 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1979 Na2CO3 Sodium Carbonate 1A1C2v
1980 C2O4-- oxalate anion 1AgD2h
1981 C2O4-- oxalate anion 1A1D2d
1982 MgSO4 Magnesium Sulfate 1A1C2v
1983 N2O4 Dinitrogen tetroxide 1AgD2d
1984 C3H2O3 vinylene carbonate   
1985 C2H2O4 Oxalic Acid 1AgC2h
1986 C2H3NO3 Oxamic acid 1A'H out
1987 C2H3NO3 Oxamic acid 1A'H in
1988 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1989 C2H4N2O2 Oxalamide 1AgC2h
1990 C2H4N2S2 Ethanedithioamide 1AGC2h
1991 C2H4CO3 Ethylene carbonate 1A1C2v
1992 C2H4CO3 Ethylene carbonate 1AC2
1993 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1994 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1995 C2H4O4 Formic acid dimer 1AGC2h
1996 C4H5NO 3-Methylisoxazole 1AC1
1997 C4H5NO Isoxazole, 5-methyl- 1AC1
1998 C4H5NS 4-Methylthiazole 1AC1
1999 C2H5NO3 Nitric acid, ethyl ester 1A'C1
2000 C5H6O 2H-Pyran   
2001 C5H6O 2-methylfuran 1AC1
2002 C5H6O 2-methylfuran 1A'Cs
2003 C5H6O 3-Methylfuran 1A'Cs
2004 C5H6O Pentadienal   
2005 C5H6S Thiophene, 2-methyl- 1A'Cs
2006 C5H6S Thiophene, 3-methyl- 1A'Cs
2007 C4H6O2 γ–Butyrolactone 1AC1
2008 C4H6O2 2,3-Butanedione 1AgC2h
2009 C4H6O2 2,3-Butanedione 1AC2
2010 C4H6O2 2,3-Butanedione 1AgCi
2011 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2012 C4H6O2 Crotonic Acid 1A'Cs
2013 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
2014 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
2015 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
2016 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
2017 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2018 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2019 C4H6OS Vinyl sulfoxide 1A'Cs
2020 CH6N4S Carbonothioic dihydrazide 1AC2
2021 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2022 C2H6N2O2 Dimethylnitroamine 1AC1
2023 C3H6O3 1,3,5-Trioxane 1A1C1
2024 C3H6S3 1,3,5-Trithiane 1A1C3v
2025 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2026 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2027 C4H7NO 2-Pyrrolidinone 1AC1
2028 C4H7NO Ethoxyacetonitrile 1A'Cs
2029 C4H7NO Methacrylamide 1AC1
2030 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2031 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
2032 C3H7ONO Propyl nitrite 1A'Cs
2033 C3H7ONO Propyl nitrite 1AC1
2034 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2035 CH3CH(NH2)COOH Alanine 1AC1
2036 CH3NHCH2COOH Sarcosine 1AC1
2037 NH2CH2CH2COOH β–alanine 1AC1
2038 NH2COOC2H5 Urethane 1AC1
2039 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2040 C5H8O Cyclopentanone 1AC2
2041 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2042 C5H8O Methyl cyclopropyl ketone 1A'Cs
2043 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2044 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2045 NH2CONHC2H5 Urea, ethyl- 1AC1
2046 C4H8O2 1,3-Dioxane 1A'Cs
2047 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2048 C4H8O2 1,4-Dioxane 1AgC2h
2049 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2050 C4H8O2 Ethyl acetate 1A'Cs
2051 C4H8OS s-Ethyl thioacetate 1AC1
2052 C3H8O3 1,2,3-Propanetriol 1AC1
2053 C3H8O2S (Methylsulfonyl)ethane 1AC1
2054 C4H9NO Butanamide 1AC1
2055 C4H9NO Propanamide, 2-methyl- 1AC1
2056 C5H10O 2-Butanone, 3-methyl- 1AC1
2057 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2058 C5H10O 2-methylbutyraldehyde 1AC1
2059 C5H10O 2-Pentanone 1A'Cs
2060 C5H10O 2-Pentanone 1AC1
2061 C5H10O 3-Pentanone 1A1C2v
2062 C5H10O Cyclopentanol 1AC1
2063 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2064 C5H10O Pentanal 1A'C1
2065 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2066 C5H10S 3-Ethylthio-1-propene 1A'C1
2067 C5H10S Cyclopentanethiol 1AC1
2068 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2069 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2070 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2071 C4H10O2 1,3-Butanediol 1AC1
2072 C4H10O2 1,4-Butanediol 1AgC2h
2073 C4H10O2 1,4-Butanediol   
2074 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2075 C4H10OS Diethyl sulfoxide 1AC1
2076 C4H10S2 1,4-Butanedithiol 1AgC2h
2077 C4H11NO Diethylhydroxylamine 1A'Cs
2078 C5H12O 1-Butanol, 2-methyl- 1AC1
2079 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2080 C5H12O 1-Pentanol 1A'Cs
2081 C5H12O 2-Butanol, 3-methyl- 1AC1
2082 C5H12O 2-Pentanol 1AC1
2083 C5H12O 3-Pentanol 1AC1
2084 C5H12O Butane, 1-methoxy- 1A'Cs
2085 C5H12O Propane, 1-ethoxy- 1A'Cs
2086 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2087 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2088 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2089 C5H12S 1-Pentanethiol 1A'C1
2090 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2091 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2092 C5H12S Butane, 1-(methylthio)- 1A'Cs
2093 C5H12S Ethyl propyl sulfide 1A'Cs
2094 C5H12S Propane, 2-(ethylthio)- 1A'C1
2095 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2096 C4F2 difluorobutadiyne   
2097 ClCOClCO Oxalyl chloride 1AGC2h
2098 CF3CN Acetonitrile, trifluoro- 1A1C3v
2099 B2F4 Diboron tetrafluoride 1A1D2d
2100 B2Cl4 Diboron tetrachloride 1A1D2
2101 C2F4 Tetrafluoroethylene 1AgD2h
2102 C2ClF3 Ethene, chlorotrifluoro-   
2103 CF2CCl2 difluorodichloroethylene 1A1C2v
2104 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2105 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2106 C2Cl4 Tetrachloroethylene 1AgD2h
2107 C2Br4 tetrabromoethene   
2108 CF3OF Trifluoromethylhypofluorite 1A'Cs
2109 SiF5- silicon pentafluoride anion   
2110 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2111 PF5 Phosphorus pentafluoride 1A1'D3h
2112 AsF5 Arsenic pentafluoride 1A1'D3h
2113 PCl5 Phosphorus pentachloride 1A1'C4v
2114 SF5 Sulfur pentafluoride 2A1C4v
2115 SF5+ pentafluoro sulfur cation 1A1'D3h
2116 BrF5 bromine pentafluoride 1A1C4v
2117 ClF5 chlorinepentafluoride 1A1C4v
2118 CF3CHO trifluoroacetaldehyde 1A'Cs
2119 CCl3CHO trichloroacetaldehyde 1A'Cs
2120 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2121 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro-   
2122 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2123 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2124 CHF2CHF2 1,1,2,2-tetrafluoroethane   
2125 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2126 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2127 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR   
2128 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR   
2129 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2130 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2131 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2132 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2133 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2134 CF3COOH trifluoroacetic acid 1A'Cs
2135 C4H3ClO Furan, 2-chloro 1A'Cs
2136 C4H3ClO Furan,3-chloro 1A'Cs
2137 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2138 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2139 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2140 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2141 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2142 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2143 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2144 C5H11Cl Pentane, 1-chloro- 1A'Cs
2145 C4H8O2 Butanoic acid 1AC1
2146 C6H5CH2 benzyl radical 2B1Cs
2147 C7H7 cycloheptatrienyl radical 2A2C2v
2148 C7H7+ cycloheptatrienyl cation 1A1'D7h
2149 C6H5CH3 toluene 1A'Cs
2150 C7H8 Norbornadiene 1A1C2v
2151 C7H12 Norbornane 1A1C2v
2152 C7H14 cycloheptane 1AC2
2153 C7H14 cycloheptane   
2154 C7H16 2-methylhexane 1AC1
2155 C7H16 3-methylhexane 1AC1
2156 C7H16 3-methylhexane   
2157 C7H16 heptane 1A1C2v
2158 CH(CN)3 tricyanomethane   
2159 HN=C=C(CN)2 Dicyanoketenimine   
2160 C6H7N 2-Methylpyridine 1A'Cs
2161 C6H5NH2 aniline 1A'Cs
2162 C6H15N triethylamine 1AC3
2163 N2O5 Dinitrogen pentoxide 1A'Cs
2164 N2O5 Dinitrogen pentoxide  C2
2165 C4H2O3 Maleic Anhydride 1A1C2v
2166 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2167 C5H4O2 furfural 1A'OCCO cis
2168 C5H4O2 furfural 1A'OCCO trans
2169 C6H5O phenoxy radical 2B1C2v
2170 C5H5NO 2(1H)-Pyridinone 1A'Cs
2171 C5H5NO 2(3H)-Pyridinone 1ACs
2172 C5H5NO 2(5H)-Pyridinone 1A'Cs
2173 C5H5NO 2-Pyridinol 1A'Cs
2174 C5H5NO 3(2H)-Pyridinone 1A'Cs
2175 C5H5NO 3(4H)-Pyridinone 1A'C1
2176 C5H5NO 3(6H)-Pyridinone 1A'Cs
2177 C5H5NO 3-Pyridinol 1A'Cs
2178 C5H5NO 4(1H)-Pryidinone 1A'Cs
2179 C5H5NO 4(3H)-Pryidinone 1A'Cs
2180 C5H5NO 4-Pyridinol 1A'Cs
2181 C6H5OH phenol 1A'Cs
2182 C6H6O 2,4-Cyclohexadienone 1ACs
2183 C6H6O 2,5-Cyclohexadienone 1A1C2v
2184 HO2CCHNH2CH2OH Serine 1AC1
2185 C5H8O2 Acetylacetone 1AC2
2186 C7H10 Norbornene   
2187 C6H10O cyclohexanone 1A'Cs
2188 C6H12O Oxepane   
2189 C3H7OC3H7 di-n-propyl ether 1A1C2v
2190 C3H7OC3H7 di-n-propyl ether 1AC2
2191 F2CCCF2 tetrafluoroallene   
2192 CF3COO- trifluoro acetate anion 1A'Cs
2193 CF3COF trifluoroacetyl fluoride 1A'Cs
2194 CF3COCl trifluoroacetyl chloride 1A'Cs
2195 PF6 Hexafluorophosphate neutral 2B2C2v
2196 PF6- Hexafluorophosphate ion 1A1GOh
2197 SF6 Sulfur Hexafluoride 1A1GOh
2198 SeF6 Selenium hexafluoride 1A1GOh
2199 SF5Cl sulfur chloropentafluoride 1A1C4v
2200 CF3CHF2 pentafluoroethane 1A'Cs
2201 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2202 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2203 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro-   
2204 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro-   
2205 C6H5F Fluorobenzene 1A1C2v
2206 C6H5Cl chlorobenzene 1A1C2v
2207 C6H5Br bromobenzene 1A1C2v
2208 C8H6 Calicene 1A1C2v
2209 C6H5CCH phenylacetylene 1A1C2v
2210 C8H6 benzocyclobutadiene 1A1C2v
2211 C8H6 Pentalene 1AgC2h
2212 C6H5CHCH2 Styrene 1A'Cs
2213 C8H8 cubane 1A1GOh
2214 C8H8 cyclooctatetraene 1A1D2d
2215 C6H5CH2CH3 Ethylbenzene 1A'Cs
2216 CH3C6H4CH3 meta-xylene 1A'Cs
2217 CH3C6H4CH3 paraxylene 1AgC2h
2218 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2219 C8H14 Bicyclo[2.2.2]octane 1A1D3
2220 C8H16 cyclooctane 1A1D4d
2221 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2222 C8H18 Octane 1AGC2h
2223 C6H5CN phenyl cyanide 1A1C2v
2224 C6H12N2 Triethylenediamine 1A1'D3h
2225 C6H12N2 Triethylenediamine 1A1D3
2226 S4N4 Tetrasulfur tetranitride   
2227 S8 Octasulfur 1A1D4d
2228 C6H4O2 parabenzoquinone 1AgD2h
2229 C4H4N2O2 Uracil 1A'Cs
2230 C6H5CHO benzaldehyde 1A'Cs
2231 C6H5OCH3 Anisole 1A'Cs
2232 C5H9NO2 Proline 1AC1
2233 C6H12O2 Hexanoic acid 1A1Cs
2234 C6H12O2 Hexanoic acid   
2235 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2236 C4F4 tetrafluorcyclobutadiene 1AGC2h
2237 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2238 CF3CF2Cl pentafluorochloroethane 1A'Cs
2239 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2240 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2241 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2242 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro-   
2243 C2F6 hexafluoroethane 1A1gD3d
2244 C2Cl6 hexachloroethane 1A1gD3d
2245 C6H4F2 orthodifluorobenzene 1A1C2v
2246 C6H4F2 1,4-difluorobenzene 1AgD2h
2247 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2248 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2249 C6H4Cl2 1,4-dichlorobenzene   
2250 C6H5NO nitrosobenzene 1A'Cs
2251 C9H8 Indene 1A'Cs
2252 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2253 C9H12 n-propyl benzene 1A'Cs
2254 C9H20 Nonane 1A1C2v
2255 C(CN)4 tetracyanomethane 1A1Td
2256 C5H4N4 purine 1ACs
2257 C8H7N Indole 1A'Cs
2258 C3H3N3O3 cyanuric acid 1A1'D3h
2259 C6H5NO2 Nitrobenzene 1A1C2v
2260 C6H5COOH benzoic acid 1A'Cs
2261 CH3COC6H5 acetophenone 1AC1
2262 CH3COC6H5 acetophenone 1A'Cs
2263 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2264 C3F6 hexafluoropropene   
2265 C6H3F3 Benzene trifluoride 123 1A1C2v
2266 C8H18O 1-Octanol   
2267 C10H8 Azulene 1A1C2v
2268 C10H8 naphthalene 1AgD2h
2269 C10H10 bullvalene   
2270 C10H16 adamantane 1A1Td
2271 C6N4 Tetracyanoethylene 1AGD2h
2272 C6N4- tetracyanoethylene anion 2B2GD2h
2273 C10H22 Decane 1AGC2h
2274 C4F6 perfluorobutadiene 1AgC2h
2275 C4F6 perfluorobutadiene 1AC2
2276 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2277 C3F8 perfluoropropane 1A1C2v
2278 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2279 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2280 Fe(C5H5)2 ferrocene 1A1'D5h
2281 Fe(C5H5)2 ferrocene 1A1gD5d
2282 B12H12-- Dodecahydrododecaborate(2-)   
2283 B12H12-- Dodecahydrododecaborate(2-)   
2284 C12H8 Acenaphthylene 1A1C2v
2285 C12H8 biphenylene 1AgD2h
2286 C12H10 biphenyl 1AD2
2287 C12H10 Heptalene 1AC2
2288 C6H12O6 Inositol 1A1GD3d
2289 C6F6 hexafluorobenzene 1A1GD6h
2290 S2F10 disulphur decafluoride   
2291 C13H10 Fluorene   
2292 C14H10 Anthracene 1AgD2h
2293 C14H10 Phenanthrene 1A1C2v
2294 C14H14 Bibenzyl 1AC2
2295 C12H10N2 azobenzene 1AGC2h
2296 C6H5COC6H5 benzophenone 1AC2
2297 C16H10 Pyrene 1AgD2h
2298 C19H16 Triphenylmethane 1AC3
2299 C24H12 Coronene 1A1GD6h
2300 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 Ti- Titanium atom anion ti-  
2 Ti+ Titanium atom cation ti+  
3 Sn Tin atom sn  
4 Sn+ Tin cation sn+  
5 SnH4 Stannane snh4  
6 Sb Antimony atom sb  
7 SbH Antimony monohydride sbh  
8 SbH3 Stibine sbh3  
9 Cr Chromium atom cr  
10 Te Tellurium atom te  
11 Te+ Tellurium atom cation te+  
12 TeH Telluryl radical teh  
13 H2Te Hydrogen Telluride h2te  
14 Mn Manganese atom mn  
15 HI Hydrogen iodide hi  
16 HI+ Hydrogen iodide cation hi+  
17 H2I+ Iodonium h2i+  
18 Fe Iron atom fe  
19 Xe Xenon atom xe  
20 XeH+ Xenon, protonated xeh+  
21 Co Cobalt atom cobalt  
22 Ni Nickel atom ni  
23 GeC Germanium monocarbide gec  
24 TiN Titanium mononitride tin  
25 SbN Antimony nitride sbn  
26 TeO Tellurium monoxide teo  
27 Te2 Tellurium diatomic te2  
28 LiI Lithium Iodide lii  
29 NaI Sodium Iodide nai  
30 KI Potassium Iodide ki  
31 ZnF+ Zinc monofluoride cation znf+  
32 AlI Aluminum monoiodide ali  
33 SbF Antimony monofluoride sbf  
34 SbCl Antimony monochloride sbcl  
35 IO Iodine monoxide io  
36 ICl Iodine monochloride icl  
37 IBr Iodine monobromide ibr  
38 I2 Iodine diatomic i2  
39 I2+ Iodine diatomic cation i2+  
40 HOI Hypoiodous acid hoi  
41 FHF Hydrogen difluoride fhf  
42 CH3I methyl iodide ch3i  
43 SiH3I Silyl Iodide sih3i  
44 CuCN Copper cyanide cucn  
45 HCNN diazomethyl radical hcnn  
46 NH2CH2NH3+ diaminoethane, protonated pdam  
47 SCTe Carbon sulfide Telluride scte  
48 TeO2 Tellurium Dioxide teo2  
49 CS2H+ Carbon disulfide, protonated cs2h+  
50 NH3CHO+ Formamide, N-Protonated nh3cho+  
51 CNF iso cyanogen fluoride cnf  
52 ICN Cyanogen iodide icn  
53 INO Nitrosyl iodide ino  
54 I3- triiodide i3-  
55 CH2FI fluoroiodomethane ch2fi  
56 CH2ClI chloroiodomethane ch2cli  
57 CH2BrI bromoiodomethane ch2bri  
58 CH2I2 Diiodomethane ch2i2  
59 CH3MgBr Methyl Magnesium Bromide ch3mgbr  
60 C2H3I Vinyl iodide c2h3i  
61 CH3SiFH2 fluoromethylsilane ch3sifh2  
62 C2H5I Ethyl iodide c2h5i  
63 XeF2 Xenon difluoride xef2  
64 B(CH3)3 trimethylborane bme3  
65 CH7N3 triaminomethane tam  
66 C3H7N Azetidine azet  
67 Li2O2 dilithium dioxide li2o2  
68 TeO3 Tellurium trioxide teo3  
69 C2H2CO cyclopropenone c2h2co  
70 HCCCHO 2-propynal hcccho  
71 H2CS3 thiocarbonic acid h2cs3  
72 CH3COHCH3+ acetone, protonated acetoneh+  
73 Na2F2 Sodium Fluoride Dimer na2f2  
74 AlBr3 Aluminum Bromide albr3  
75 ClO3 Chlorine trioxide clo3  
76 BrO3- Bromate anion bro3-  
77 SbF3 Antimony Trifluoride sbf3  
78 SbCl3 Antimony Trichloride sbcl3  
79 AsBr3 Arsenic tribromide asbr3  
80 NI3 Nitrogen triiodide ni3  
81 PI3 Phosphorus triiodide pi3  
82 IF3 iodone trifluoride if3  
83 CHF2I difluoroiodomethane chf2i  
84 CHFClI fluorochloroiodomethane chfcli  
85 CHCl2I dichloroiodomethane chcl2i  
86 CHI3 Iodoform chi3  
87 C2H2Br2 1,1-dibromoethene c2h2br2  
88 CH2CFCH3 2-fluoropropene 2fpro  
89 C3H9O+ trimethyl oxonium cation c3h9o+  
90 CH3CCCH2CH3 2-Pentyne 2pentyne  
91 C2H3N3 1H-1,2,4-Triazole c288880  
92 CH2CHCH2CN Allylcyanide ch2chch2cn  
93 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
94 C4H8O Furan, tetrahydro- thf  
95 C4H10O+ 1-Butanol cation butanol1+  
96 CF3I trifluoroiodomethane cf3i  
97 CCl3I trichloroiodomethane ccl3i  
98 CFClBrI fluorochlorobromoiodomethane cfclbri  
99 CF2I2 difluorodiiodomethane cf2i2  
100 CCl2I2 dichlorodiiodomethane ccl2i2  
101 CBr3I tribromoiododmethane cbr3i  
102 CI4 tetraiodomethane ci4  
103 SiI4 silicon tetraiodide sii4  
104 CHClCCHCl 1,3-dichloroallene chclcchcl  
105 NH3BCl3 Amminetrichloroboron nh3bcl3  
106 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
107 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
108 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
109 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
110 C4H9F 1-fluorobutane butaf1  
111 CH3CHFCH2CH3 2-fluorobutane butaf2  
112 XeF4 Xenon tetrafluoride xef4  
113 C6H6 3,4-Dimethylenecyclobutene cb34m  
114 C6H6+ Benzene cation c6h6+  
115 C6H8 1,3-Cyclohexadiene cyhexadiene13  
116 C6H12 2,3-dimethyl-but-2-ene tmeet  
117 C5H5N E-2,4-pentadienenitrile bdcn  
118 Li2CO3 Lithium Carbonate li2co3  
119 C4H4O2 2(5H)-Furanone furanone  
120 C5H12S 2-Butanethiol, 2-methyl- c1679090  
121 C2FCl3 fluorotrichloroethene c2fcl3  
122 SbCl5 Antimony pentachloride sbcl5  
123 IF5 pentafluoroiodine if5  
124 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
125 C7H8 cycloheptatriene cht  
126 C7H8 Quadricyclane qucy  
127 C6H13N 2-Methylpiperidine pip2m  
128 C6H5SH Benzenethiol phsh  
129 C4H8O2S Sulfolane sulfolane  
130 CH(C2H3)3 trivinyl methane tvm  
131 C6H12O hexanal c6h12o  
132 CCl3CHCl2 pentachloroethane ccl3chcl2  
133 C4O4-- squarate dianion c4o4--  
134 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
135 IF7 Iodine heptafluoride if7  
136 C6H4F2 metadifluorobenzene mdfb  
137 C18H12 Tetracene tetracene