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

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
15 HeH+ Helium hydride cation 1ΣC∞v
16 He2+ helium diatomic cation 2ΣuD∞h
17 Li Lithium atom 2SKh
18 Li- Lithium atom anion 1SKh
19 Li+ Lithium atom cation 1SKh
20 Na Sodium atom 2SKh
21 Na- Sodium atom anion 1SKh
22 Na+ Sodium atom cation 1SKh
23 K Potassium atom 2SKh
24 K- Potassium atom anion 1SKh
25 K+ Potassium atom cation 1SKh
26 Cu Copper atom 2SKh
27 Cu- Copper atom anion 1SKh
28 Cu+ Copper atom cation 1SKh
29 LiH Lithium Hydride 1ΣC∞v
30 LiH- lithium hydride anion 2ΣC∞v
31 LiH+ lithium hydride cation 2ΣC∞v
32 NaH sodium hydride 1ΣC∞v
33 NaH- sodium hydride anion 2ΣC∞v
34 NaH+ sodium hydride cation 2ΣC∞v
35 KH Potassium hydride 1ΣC∞v
36 KH+ Potassium hydrogen cation 2ΣC∞v
37 CuH Copper monohydride 1ΣC∞v
38 Be Beryllium atom 1SKh
39 Be- Beryllium atom anion 2PKh
40 Be+ Beryllium atom cation 2SKh
41 Mg Magnesium atom 1SKh
42 Mg- Magnesium atom anion 2PKh
43 Mg+ Magnesium atom cation 2SKh
44 Ca Calcium atom 1SKh
45 Ca- Calcium atom anion 2DKh
46 Ca+ Calcium atom cation 2SKh
47 Zn Zinc atom 1SKh
48 BeH beryllium monohydride 2ΣC∞v
49 BeH- berylium monohydride anion 1ΣC∞v
50 BeH+ beryllium monohydride cation 1ΣC∞v
51 MgH magnesium monohydride 2ΣC∞v
52 MgH- magnesium monohydride anion 1ΣC∞v
53 MgH+ magnesium monohydride cation 1ΣC∞v
54 CaH Calcium monohydride 2ΣC∞v
55 CaH+ Calcium monohydride cation 2ΣC∞v
56 TiH Titanium monohydride 4ΦC∞v
57 ZnH Zinc monohydride 2ΣC∞v
58 ZnH+ Zinc, protonated   
59 BeH2 beryllium dihydride 1ΣgD∞h
60 BeH2+ Beryllium dihydride cation 2ΣC∞v
61 BeH2+ Beryllium dihydride cation 2ΣuD∞h
62 BeH2+ Beryllium dihydride cation   
63 MgH2 magnesium dihydride 1ΣgD∞h
64 CaH2 Calcium Hydride 1ΣgD∞h
65 ZnH2 Zinc hydride 1ΣgD∞h
66 B Boron atom 2PKh
67 B Boron atom 4PKh
68 B- Boron atom anion 3PKh
69 B+ Boron atom cation 1SKh
70 Al Aluminum atom 2PKh
71 Al- Aluminum atom anion 3PKh
72 Al+ Aluminum atom cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH- aluminum monohydride 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 anion 2A1C3v
162 CH4+ Methane cation 2B1C2v
163 CH4+ Methane cation 2T2Td
164 CH4+ Methane cation 2B2D2d
165 CHD3 methane-d3 1A1C3v
166 SiH2D2 silane-d2   
167 SiH4 Silane 1A1Td
168 GeH4 Germane 1A1Td
169 SnH4 Stannane   
170 SiH5+ Silane, protonated   
171 N Nitrogen atom 4SKh
172 N- Nitrogen atom anion 3SKh
173 N+ Nitrogen atom cation 3PKh
174 P Phosphorus atom 4SKh
175 P- Phosphorus atom anion 3PKh
176 P+ Phosphorus atom cation 3PKh
177 V Vanadium atom 4FKh
178 V+ Vanadium atom cation 5DKh
179 As Arsenic atomic 4SKh
180 As- Arsenic anion 3PKh
181 As+ Arsenic cation 3PKh
182 Sb Antimony atom   
183 NH Imidogen 3Σ-C∞v
184 NH Imidogen 1Σ+C∞v
185 NH- Imidogen anion 2ΠC∞v
186 NH+ imidogen cation 2ΠC∞v
187 PH phosphorus monohydride 3Σ-C∞v
188 PH phosphorus monohydride 1ΔC∞v
189 PH- phosphorus monohydride anion 2ΠC∞v
190 PH+ phosphorus monohydride cation 2ΠC∞v
191 AsH Arsenic monohydride 3ΣC∞v
192 AsH Arsenic monohydride 1ΣC∞v
193 AsH+ Arsenic monohydride cation 2ΠC∞v
194 SbH Antimony monohydride   
195 ND2 Amidogen-d2 2B1C2v
196 NH2 Amino radical 2B1C2v
197 NH2- amino anion 1A1C2v
198 NH2+ Amino cation 3B1C2v
199 NH2+ Amino cation 1A1C2v
200 PH2 Phosphino radical 2B1C2v
201 PH2- Phosphino anion 1A1C2v
202 PH2+ Phosphino cation 1A1C2v
203 AsH2 Arsenic dihydride 2A1C2v
204 AsH2+ Arsenic dihydride cation 1A1C2v
205 ND3 Ammonia-d3 1A1C3v
206 NH3 Ammonia 1A1C3v
207 NH3- Ammonia anion 2A1C3v
208 NH3+ ammonia cation 2A2"D3h
209 PH3 Phosphine 1A1C3v
210 PH3+ Phosphine cation 2A1C3v
211 AsH3 Arsine 1A1C3v
212 AsH3+ Arsine cation 2A1C3v
213 SbH3 Stibine   
214 AsH4+ Arsonium   
215 NH4 Ammonium radical   
216 NH4+ ammonium cation 1A1Td
217 PH4 Phosphoranyl radical   
218 PH4+ phosphonium cation   
219 O Oxygen atom 3SKh
220 O- Oxygen atom anion 2PKh
221 O+ Oxygen atom cation 4SKh
222 S Sulfur atom 3PKh
223 S Sulfur atom   
224 S- Sulfur atom anion 2PKh
225 S+ Sulfur atom cation 4SKh
226 Se Selenium atom 3PKh
227 Se- Selenium atom anion 2PKh
228 Se+ Selenium atom cation 4SKh
229 Te Tellurium atom   
230 Te+ Tellurium atom cation   
231 DO Hydroxyl-d 2ΠC∞v
232 OH Hydroxyl radical 2ΠC∞v
233 OH- hydroxide anion 1ΣC∞v
234 OH+ hydoxyl cation 3ΣC∞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 TeH Telluryl radical   
247 D2O Deuterium oxide 1A1C2v
248 H2O Water 1A1C2v
249 H2O- water anion 2A1C2v
250 H2O- water anion 2A'Cs
251 H2O+ water cation 2B1C2v
252 HDO Water-d1 1A1C2v
253 D2S Hydrogen sulfide-d2 1A1C2v
254 H2S Hydrogen sulfide 1A1C2v
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 H2Te Hydrogen Telluride   
260 H3O+ hydronium cation 1A1C3v
261 H3S+ Sulfonium cation 1A1C3v
262 H3Se+ Hydrogen Selenide, protonated 1A1C3v
263 F Fluorine atom 2PKh
264 F- Fluorine atom anion 1SKh
265 F+ Fluorine atom cation 3SKh
266 F+ Fluorine atom cation 1DKh
267 Cl Chlorine atom 2PKh
268 Cl- Chlorine atom anion 1SKh
269 Cl+ Chlorine atom cation 3PKh
270 Cl+ Chlorine atom cation 1DKh
271 Br Bromine atom 2PKh
272 Br- Bromine atom anion 1SKh
273 Br+ Bromine atom cation 3PKh
274 I Iodine atom 2PKh
275 I- Iodine atom anion 1SKh
276 I+ Iodine atom cation 3PKh
277 DF Hydrofluoric acid-d 1ΣC∞v
278 HF Hydrogen fluoride 1ΣC∞v
279 HF- hydrogen fluoride anion 2ΣC∞v
280 HF+ hydrogen fluoride cation 2ΠC∞v
281 DCl Hydrochloric acid-d 1ΣC∞v
282 HCl Hydrogen chloride 1ΣC∞v
283 HCl- hydrogen chloride anion 2ΣC∞v
284 HCl+ hydrogen chloride cation 2ΠC∞v
285 HBr hydrogen bromide 1ΣC∞v
286 HBr- hydrogen bromide anion 2ΣC∞v
287 HBr+ hydrogen bromide cation 2ΠC∞v
288 HI Hydrogen iodide 1ΣC∞v
289 H2F+ dihydrogen fluoride cation 1A1C2v
290 H2Cl+ dihydrogen monochloride cation 1A1C2v
291 H2Br+ protonated hydrogen bromide 2A1C2v
292 Ne Neon atom 1SKh
293 Ne Neon atom   
294 Ne- Neon atom anion 2SKh
295 Ne+ Neon atom cation 2PKh
296 Ar Argon atom 1SKh
297 Ar- Argon atom anion 2SKh
298 Ar+ Argon atom cation 2PKh
299 Kr Krypton atom 1SKh
300 Kr+ Krypton cation 2PKh
301 Xe Xenon atom 1SKh
302 HeLi+ Helium Lithium cation   
303 NeH neon hydrogen 2ΣC∞v
304 NeH+ neon hydrogen cation 1ΣC∞v
305 ArH+ Argon hydride cation 1ΣC∞v
306 KrH+ Protonated Krypton 1ΣC∞v
307 XeH+ Xenon, protonated 1ΣC∞v
308 H2Ar H2 Ar dimer 1ΣC∞v
309 Li2 Lithium diatomic 1ΣgD∞v
310 Li2- lithium diatomic anion 2ΣuD∞h
311 Li2+ lithium diatomic cation 2ΣgD∞h
312 NaLi lithium sodium 1ΣC∞v
313 NaLi- lithium sodium anion 2ΣC∞v
314 NaLi+ lithium sodium cation 2ΣC∞v
315 LiK Lithium Potassium 1ΣC∞v
316 Na2 Sodium diatomic 1ΣgD∞h
317 Na2- sodium diatomic anion 2ΣuD∞h
318 Na2+ sodium diatomic cation 2ΣgD∞h
319 NaK Sodium Potassium 1ΣC∞v
320 NaK+ Sodium Potassium diatomic cation 1
321 K2 Potassium diatomic 1ΣgD∞h
322 Cu2 Copper diatomic 1ΣgD∞h
323 LiBe Lithium Beryllium 2ΣC∞v
324 LiMg Lithium magnesium 2ΣC∞v
325 NaBe Sodium Beryllium 2ΣC∞v
326 NaMg Sodium Magnesium 2ΣC∞v
327 Be2 Beryllium diatomic 1ΣgD∞h
328 Be2 Beryllium diatomic 3ΠgD∞h
329 Be2- Beryllium diatomic anion 2ΠuD∞h
330 Be2+ Beryllium diatomic cation 2ΣuD∞h
331 BeMg Beryllium Magnesium 1ΣC∞v
332 Mg2 Magnesium diatomic 1ΣgD∞h
333 Mg2- magnesium diatomic anion 2ΠUD∞h
334 Mg2+ magnesium diatomic cation 2ΣuD∞h
335 Ca2 Calcium diatomic 1ΣGD∞h
336 LiB Lithium boride 3ΠC∞v
337 LiAl Lithium Aluminum   
338 NaAl Sodium aluminum 1ΣC∞v
339 BeB Beryllium monoboride 2ΠC∞v
340 B2 Boron diatomic 3ΣgD∞h
341 B2 Boron diatomic 1ΣgD∞h
342 B2 Boron diatomic 5ΣuD∞h
343 B2- Boron diatomic anion 4ΣgD∞h
344 B2+ Boron diatomic cation 2ΠD∞h
345 BAl Boron Aluminum 3ΣC∞v
346 Al2 Aluminum diatomic 3ΣgD∞h
347 Al2 Aluminum diatomic 1ΣgD∞h
348 Al2- aluminum diatomic anion 4ΣgD∞h
349 Al2+ aluminum diatomic cation 2ΣgD∞h
350 BGa Boron Gallium 3ΣC∞v
351 AlGa Aluminum Gallium 3ΣC∞v
352 AlGa Aluminum Gallium 1ΣC∞v
353 Ga2 Gallium diatomic 3Piu 
354 HBBH Diborane(2) 3ΣGD∞h
355 LiBH4 Lithium borohydride 1A1C3v
356 B2H4 Diborane(4) D2d 1A1D2d
357 HBHHBH Diborane(4) C2V 1A1C2v
358 B2H6 Diborane 1AgD2h
359 B2H6+ Diborane cation   
360 Al2H6 dialane 1AGD2h
361 Ga2H6 digallane 1AGD2h
362 LiC Lithium Carbide 4ΣC∞v
363 BeC Beryllium Carbide 3Σ-C∞v
364 BeC Beryllium Carbide   
365 CaC Calcium monocarbide   
366 BC boron monocarbide 4Σ-C∞v
367 BC boron monocarbide 2ΠC∞v
368 BC- boron monocarbide anion 3ΠuC∞v
369 BC- boron monocarbide anion 1Σg+C∞v
370 BC+ boron monocarbide cation 3ΣC∞v
371 BC+ boron monocarbide cation 1ΣC∞v
372 AlC Aluminum carbide 4ΣC∞v
373 BSi Boron silicide 4ΣC∞v
374 BSi Boron silicide 2ΣC∞v
375 C2 Carbon diatomic 1Σg+D∞h
376 C2 Carbon diatomic 3ΠuD∞h
377 C2- carbon diatomic anion 2ΣgD∞h
378 C2+ carbon diatomic cation 4ΣgD∞h
379 C2+ carbon diatomic cation 2ΠD∞h
380 SiC silicon monocarbide 3ΣC∞v
381 SiC silicon monocarbide 1ΣC∞v
382 SiC- silicon monocarbide anion 2ΣgC∞v
383 SiC+ silicon monocarbide cation 2ΠC∞v
384 Si2 Silicon diatomic 3ΣgD∞h
385 Si2 Silicon diatomic 1ΣgD∞h
386 Si2- silcon diatomic anion 2ΣgD∞h
387 Si2+ silcon diatomic cation 2ΠD∞h
388 GeC Germanium monocarbide 1ΣC∞v
389 GeC Germanium monocarbide   
390 SiGe Silicon Germanium   
391 Ge2 Germanium diatomic 3ΣgD∞h
392 C2H Ethynyl radical 2ΣC∞v
393 C2H- Ethynyl 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 1ΣC∞v
487 N2 Nitrogen diatomic 1ΣgD∞h
488 N2 Nitrogen diatomic   
489 N2- nitrogen diatomic anion 2ΠgD∞h
490 N2+ diatomic nitrogen cation 2ΣgD∞h
491 PN Phosphorus mononitride 1ΣC∞v
492 PN- phosphorus nitride anion 2ΠC∞v
493 PN+ phosphorus nitride cation 2ΠC∞v
494 P2 Phosphorus diatomic 1ΣgD∞h
495 P2- phosphorus diatomic anion 2ΠgD∞h
496 P2+ phosphorus diatomic cation 2ΠUD∞h
497 AsN Arsenic mononitride 1ΣC∞v
498 AsP Arsenic monophosphide 1ΣC∞v
499 As2 Arsenic diatomic 1ΣgD∞h
500 HNB hydrogen nitrogen boron 2ΣC∞v
501 HNC hydrogen isocyanide 1ΣC∞v
502 HCN Hydrogen cyanide 1ΣC∞v
503 HCN- Hydrogen cyanide anion 2A'Cs
504 HCN+ hydrogen cyanide cation 2ΠC∞v
505 HNC+ hydrogen isocyanide cation   
506 HCP Phosphaethyne 1ΣC∞v
507 HCP+ Phosphaethyne cation   
508 NNH Dinitrogen monohydride 2A'Cs
509 NNH+ Dinitrogen monohydride cation 1ΣC∞v
510 HPO Hydrogen phosphorus oxide 1A'Cs
511 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
512 LiNH2 lithium amide   
513 HBNH Boranimine 1ΣC∞v
514 CNH2 Aminomethylidyne radical 2B2C2v
515 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
516 H2CN Dihydrogen cyanide radical 2B2C2v
517 H2CN+ hydrocyanonium cation 1A1C2v
518 HCNH methyleneazane 2A'CS cis
519 HCNH methyleneazane 2A'CS trans
520 HCNH+ N-protonated HCN 1ΣC∞v
521 H2NN Isodiazene   
522 N2H2 (E)-diazene 1AgC2h
523 N2H2 (Z)-Diazene 1A1C2v
524 N2H2+ trans-diazene cation 2AGC2h
525 CH2NH Methanimine 1A'Cs
526 CH2NH+ Methanimine cation   
527 CHNH2 aminomethylene   
528 CHNH2+ Aminocarbene cation   
529 CH2PH Phosphaethene 1A'Cs
530 BH2NH2 Boranamine   
531 CH2NH2+ methyleneamine cation 1A1C2v
532 N2H4 Hydrazine 1AC2
533 N2H4+ hydrazine cation 2AGC2h
534 P2H4 Diphosphine 1AC2
535 CH3NH2 methyl amine 1A'Cs
536 CH3NH2+ methyl amine cation 2A'Cs
537 CH3PH2 Methyl phosphine 1A'Cs
538 SiH3NH2 Silane, amino   
539 N2H5+ protonated hydrazine 1A'Cs
540 BH3PH3 borane phosphine   
541 BH3NH3 borane ammonia 1A1C3v
542 CH3NH3 methyl ammonium radical 2A1C3v
543 CH3NH3+ protonated methylamine 1A1C3v
544 CH3PH3+ methyl phosphine, protonated 1A1C3v
545 NH3NH3 Ammonia Dimer 1AgC2h
546 NH3NH3 Ammonia Dimer 1A'Cs
547 N2H7+ ammonia ammonium dimer   
548 LiO lithium oxide 2ΣC∞v
549 LiO- lithium oxide anion 1ΣC∞v
550 LiO- lithium oxide anion 3ΣC∞v
551 LiO+ lithium oxide cation 3ΣC∞v
552 LiO+ lithium oxide cation 1ΣC∞v
553 LiS Lithium monosulfide 2ΠC∞v
554 LiS+ Lithium sulfide cation 3ΣC∞v
555 NaO sodium monoxide 2ΣC∞v
556 NaO- sodium oxide anion 1ΣC∞v
557 NaO+ sodium oxide cation 3ΣC∞v
558 KO Potassium monoxide 2ΣC∞v
559 KO+ Potassium monoxide cation 3ΣC∞v
560 NaS Sodium sulfide 2ΠC∞v
561 CuO Copper Monoxide 2ΠC∞v
562 LiSe Lithium monoselenide   
563 BeO beryllium oxide 1ΣC∞v
564 BeO- Beryllium monoxide anion 2ΣC∞v
565 BeO+ Beryllium monoxide cation 2ΠC∞v
566 BeS beryllium sulfide 1ΣC∞v
567 MgO magnesium oxide 1Σ+C∞v
568 MgO- magnesium oxide anion 2ΣC∞v
569 MgO+ magnesium oxide cation 2ΠC∞v
570 CaO Calcium monoxide 1ΣC∞v
571 MgS magnesium sulfide 1ΣC∞v
572 MgS- magnesium sulfide anion 2ΣC∞v
573 MgS+ magnesium sulfide cation 2ΠC∞v
574 CaS Calcium sulfide 1ΣC∞v
575 ZnO zinc monoxide 1ΣC∞v
576 ZnS Zinc sulfide 1Σ+C∞v
577 BeS- Beryllium monosulfide anion 2ΣC∞v
578 BeS+ Beryllium monosulfide cation 2ΠC∞v
579 BO boron monoxide 2ΣC∞v
580 BO- boron monoxide anion 1ΣC∞v
581 AlO Aluminum monoxide 2ΣC∞v
582 AlO- Aluminum monoxide anion 1ΣC∞v
583 AlO+ aluminum monoxide cation 1ΣC∞v
584 BS boron sulfide 2ΣC∞v
585 BS- boron monosulfide anion 1ΣC∞v
586 BS+ boron monosulfide cation 1ΣC∞v
587 AlS Aluminum sulfide 2ΣC∞v
588 AlS- aluminum monosulfide anion 1ΣC∞v
589 AlS+ aluminum monosulfide cation 1ΣC∞v
590 ScO Scandium monoxide 2ΣC∞v
591 GaO Gallium monoxide 2ΣC∞v
592 GaS Gallium monosulfide   
593 BO+ boron monoxide cation 1ΣC∞v
594 CO Carbon monoxide 1ΣC∞v
595 CO Carbon monoxide 3ΠC∞v
596 CO- carbon monoxide anion 2ΠC∞v
597 CO+ carbon monoxide cation 2ΣC∞v
598 CS carbon monosulfide 1ΣC∞v
599 CS- carbon monosulfide anion 2ΠC∞v
600 CS+ carbon monosulfide cation 2ΣC∞v
601 SiO Silicon monoxide 1ΣC∞v
602 SiO- silicon monoxide anion 2ΠC∞v
603 SiO+ silicon monoxide cation 2ΣC∞v
604 SiS silicon monosulfide 1ΣC∞v
605 SiS- silicon monosulfide anion 2ΠC∞v
606 SiS+ silicon monosulfide cation 2ΣC∞v
607 TiO Titanium monoxide 3ΔC∞v
608 CSe Carbon monoselenide 1ΣC∞v
609 CSe- Carbon monoselenide anion 2ΠC∞v
610 CSe+ Carbon monoselenide cation 2ΣC∞v
611 GeO Germanium monoxide 1ΣC∞v
612 GeO+ Germanium monoxide cation 2ΣC∞v
613 GeS Germanium monosulfide 1ΣC∞v
614 SiSe Silicon Monoselenide   
615 SiSe+ Silicon Monoselenide cation   
616 GeSe Germanium monoselenide   
617 NO Nitric oxide 2ΠC∞v
618 NO- nitric oxide anion 3ΣC∞v
619 NO- nitric oxide anion 1ΔC∞v
620 NO+ nitric oxide cation 1ΣC∞v
621 NS Mononitrogen monosulfide 2ΠC∞v
622 NS- nitrogen sulfide anion 3ΣC∞v
623 NS- nitrogen sulfide anion 1ΣC∞v
624 NS+ nitrogen sulfide cation 1ΣC∞v
625 PO Phosphorus monoxide 2ΠC∞v
626 PO- phosphorus monoxide anion 3ΣC∞v
627 PO+ phosphorus monoxide cation 1ΣC∞v
628 PS phosphorus sulfide 2ΣC∞v
629 PS- phosphorus monosulfide anion 3ΣC∞v
630 PS- phosphorus monosulfide anion 1ΣC∞v
631 PS+ phosphorus monosulfide cation 1ΣC∞v
632 VO Vanadium monoxide 4Σ- 
633 AsO Arsenic monoxide 2ΠC∞v
634 NSe Nitrogen monoselenide 2ΠC∞v
635 AsS Arsenic monosulfide 2ΠC∞v
636 PSe Phosphorus monoselenide 2ΠC∞v
637 AsSe Arsenic monoselenide 2ΠC∞v
638 O2 Oxygen diatomic 3ΣgD∞h
639 O2 Oxygen diatomic 1ΔgD∞h
640 O2- oxygen diatomic anion 2ΠD∞h
641 O2-- dioxygen dianion   
642 O2+ diatomic oxygen cation 2ΠgD∞h
643 SO Sulfur monoxide 3ΣC∞v
644 SO Sulfur monoxide 1ΣC∞v
645 SO- sulfur monoxide anion 2ΠC∞v
646 SO+ sulfur monoxide cation 2ΠC∞v
647 S2 Sulfur diatomic 3ΣgD∞h
648 S2 Sulfur diatomic 1ΣD∞h
649 S2- sulfur diatomic anion 2ΠD∞h
650 S2+ sulfur diatomic cation 2ΠD∞h
651 SeO Selenium monoxide 3ΣC∞v
652 SeO Selenium monoxide 1?C∞v
653 SeO- selenium monoxide anion 2ΠC∞v
654 SeO+ selenium monoxide cation 2ΠC∞v
655 SeS Selenium monosulfide 3ΣC∞v
656 SeS- selenium monosulfide anion 2ΠC∞v
657 TeO Tellurium monoxide   
658 Se2 Selenium diatomic 3ΣgD∞h
659 Se2 Selenium diatomic 1Σg+D∞h
660 Se2- selenium diatomic anion 2ΠD∞h
661 Se2+ selenium diatomic cation 2ΠgD∞h
662 Te2 Tellurium diatomic   
663 LiOH lithium hydroxide 1ΣC∞v
664 NaOH sodium hydroxide 1ΣC∞v
665 KOH Potassium hydroxide 1ΣC∞v
666 BeOH beryllium monohydroxide 2A'Cs
667 BeOH beryllium monohydroxide 2ΣC∞v
668 MgOH magnesium hydroxide 2A'Cs
669 CaOH Calcium monohydroxide 2Σ+C∞v
670 HBO Boron hydride oxide 1ΣC∞v
671 HBS hydrogen boron sulfide 1ΣC∞v
672 COH Hydroxymethylidyne   
673 COH+ Carbon Monoxide, protonated 1ΣC∞v
674 HCO Formyl radical 2A'Cs
675 HCO- formyl anion 1A'Cs
676 HCO+ Formyl cation 1ΣC∞v
677 HCS Thioformyl radical 2A'Cs
678 HCS- Thioformyl anion 1A'Cs
679 HCS+ Thioformyl cation 1ΣC∞v
680 HNO Nitrosyl hydride 1A'Cs
681 HNO- Nitrosyl hydride anion 2A"Cs
682 HNO+ Nitrosyl hydride cation 2A'Cs
683 NOH Hydroxyimidogen 3A"Cs
684 NOH+ O-protonated nitric oxide 2A'Cs
685 HNS Sulfur imide 1A'Cs
686 HNS- Sulfur imide anion 2ACs
687 HO2 Hydroperoxy radical 2A"Cs
688 HO2- Hydroperoxy anion 1A'Cs
689 HO2+ Hydroperoxy cation 3ΣC∞v
690 HO2+ Hydroperoxy cation 1A'Cs
691 HSO+ Sulfur Monoxide, S-protonated   
692 SOH Sulfur Hydroxide   
693 SOH+ Sulfur Monoxide, protonated   
694 HS2 Thiosulfeno radical 2A"Cs
695 H2CO Formaldehyde 1A1C2v
696 H2CO- formaldehyde anion 2A'Cs
697 H2CO- formaldehyde anion   
698 H2CO+ formaldehyde cation 2B2C2v
699 HOCH hydroxycarbene 1A'CS trans
700 HOCH hydroxycarbene 1A'CS cis
701 H2CS Thioformaldehyde 1A1C2v
702 H2CS- thioformaldehyde anion   
703 H2CS- thioformaldehyde anion   
704 H2CS+ thioformaldehyde cation 2B2C2v
705 H2CSe Selenoformaldehyde   
706 H2NO nitroxide 2B1C2v
707 H2NO nitroxide 2A'Cs
708 H2O2 Hydrogen peroxide 1AC2
709 H2O2 Hydrogen peroxide 1AgC2h
710 H2O2+ Hydrogen peroxide cation 2BgC2h
711 H2O2+ Hydrogen peroxide cation 2A1C2v
712 H2OO water oxide   
713 HOSH hydrogen thioperoxide   
714 H2S2 Disulfane 1AC2
715 H2S2+ hydrogen disulfide cation 2BgC2h
716 H2Se2 hydrogen diselenide   
717 CH2OH Hydroxymethyl radical 2AC1
718 CH2OH+ hydroxymethyl cation 1A'Cs
719 CH3O Methoxy radical 2A'C1
720 CH3O- methoxy anion 1A1C3v
721 CH3O+ Methoxy cation 3A1C3v
722 CH3S thiomethoxy 2A'C3v
723 H2CSH+ Thioformaldehyde, protonated 1A'Cs
724 NH2OH hydroxylamine 1A'Cs
725 NH2OH+ Hydroxylamine cation   
726 NH3O Ammonia Oxide 1A1C3v
727 H2POH Phosphinous acid 1A1'CS trans
728 H2POH Phosphinous acid 1A1'CS cis
729 H3PO Phosphine oxide 1A1C3v
730 NH2SH Thiohydroxylamine   
731 NH2SH Thiohydroxylamine   
732 NH3S sulfidoazane   
733 H3O2+ hydrogen peroxide, protonated 1A'Cs
734 CH3OH Methyl alcohol 1A'Cs
735 CH3OH- Methyl alcohol anion 2A'Cs
736 CH3OH- Methyl alcohol anion 2A'CS eclipsed
737 CH3OH+ Methyl alcohol cation 2A"Cs
738 CH3OH+ Methyl alcohol cation 2AC1
739 CH3SH Methanethiol 1A'Cs
740 CH3SH+ Methanethiol cation 2A"Cs
741 SiH3OH silanol   
742 CH3SeH Methane selenol 1A'Cs
743 NH2OH2+ protonated hydroxylamine   
744 NH3OH+ N-protonated hydroxylamine   
745 H2OH2O water dimer 1A'Cs
746 CH3OH2+ Methanol, protonated 1A'Cs
747 CH3SH2+ protonated methylsulfide 1A'Cs
748 H2ONH3 Water Ammonia Dimer 1A'C1
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 1ΣC∞v
768 NaBr- sodium bromide anion 2ΣC∞v
769 NaBr+ sodium bromide cation 2ΠC∞v
770 KBr Potassium Bromide 1ΣC∞v
771 LiI Lithium Iodide   
772 NaI Sodium Iodide   
773 LiF- lithium fluoride anion 2ΣC∞v
774 LiF+ lithium fluoride cation 2ΠC∞v
775 BeF Beryllium monofluoride 2ΣC∞v
776 BeF- Beryllium monofluoride anion 1ΣC∞v
777 BeF+ Beryllium monofluoride cation 1ΣC∞v
778 BeCl beryllium monochloride 2ΣC∞v
779 MgF Magnesium monofluoride 2ΣC∞v
780 MgF- magnesium fluoride anion 1ΣC∞v
781 MgF+ magnesium fluoride cation 1ΣC∞v
782 CaF Calcium monofluoride 2ΣC∞v
783 MgCl magnesium monochloride 2ΣC∞v
784 MgCl- magnesium monochloride anion 1ΣC∞v
785 MgCl+ magnesium monochloride cation 1ΣC∞v
786 CaCl calcium monochloride 2ΣC∞v
787 TiCl Titanium Monochloride 4ΣC∞v
788 ZnF Zinc monofluoride 2ΣC∞v
789 ZnCl Zinc monochloride 2ΣC∞v
790 CaBr Calcium monobromide   
791 BeCl- beryllium monochloride anion 1ΣC∞v
792 BeCl+ beryllium monochloride cation 1ΣC∞v
793 BF Boron monofluoride 1ΣC∞v
794 BF- Boron monofluoride anion 2ΠC∞v
795 BF+ Boron monofluoride cation 2ΣC∞v
796 AlF Aluminum monofluoride 1Σ+C∞v
797 AlF- Aluminum monofluoride anion 2ΠC∞v
798 AlF+ Aluminum monofluoride cation 2ΣC∞v
799 BCl boron monochloride 1ΣC∞v
800 BCl- boron monochloride anion 2ΠC∞v
801 BCl+ boron monochloride cation 2ΣC∞v
802 AlCl Aluminum monochloride 1ΣC∞v
803 AlCl- aluminum monochloride anion 2ΠC∞v
804 AlCl+ aluminum monochloride cation 2ΣC∞v
805 ScF Scandium monofluoride 1ΣC∞v
806 BBr Boron monobromide 1ΣC∞v
807 GaF Gallium monofluoride 1ΣC∞v
808 GaF+ Gallium monofluoride cation 2ΣC∞v
809 AlBr Aluminum monobromide   
810 GaCl Gallium monochloride 1ΣGC∞v
811 GaCl+ Gallium monochloride cation 2ΣC∞v
812 AlI Aluminum monoiodide   
813 GaBr Gallium monobromide   
814 CF Fluoromethylidyne 2ΠC∞v
815 CF- carbon monofluoride anion 3ΣC∞v
816 CF- carbon monofluoride anion 1ΣC∞v
817 CF+ carbon monofluoride cation 1ΣC∞v
818 CCl carbon monochloride 2ΠC∞v
819 CCl- carbon monochloride anion 3ΣC∞v
820 CCl+ carbon monochloride cation 1ΣC∞v
821 SiF silicon monofluoride 2ΠC∞v
822 SiF- silicon monofluoride anion 3ΣC∞v
823 SiF+ silicon monofluoride cation 1ΣC∞v
824 SiCl Clorosilylidyne 2ΠC∞v
825 SiCl- silicon monochloride anion 3ΣC∞v
826 SiCl+ silicon monochloride cation 1ΣC∞v
827 CBr Carbon monobromide 2ΠC∞v
828 GeF Germanium monofluoride 2ΠC∞v
829 GeF+ Germanium monofluoride cation 1ΣC∞v
830 GeCl Germanium monochloride 2ΠC∞v
831 GeCl+ Germanium monochloride cation   
832 SiBr Silicon monobromide 2ΠC∞v
833 SiBr+ Silicon monobromide cation   
834 NF nitrogen fluoride 3ΣC∞v
835 NF nitrogen fluoride 1ΣC∞v
836 NF- nitrogen monofluorine anion 2ΠC∞v
837 NF+ nitrogen monofluoirde cation 2ΠC∞v
838 NCl nitrogen monochloride 3ΣC∞v
839 NCl nitrogen monochloride 1ΣC∞v
840 NCl- nitrogen monochloride anion 2ΠC∞v
841 NCl+ nitrogen monochloride cation 2ΠC∞v
842 PF phosphorus monofluoride 3ΣC∞v
843 PF phosphorus monofluoride 1ΔC∞v
844 PF- phosphorus monofluoride anion 2ΠC∞v
845 PF+ phosphorus monofluoride cation 2ΠC∞v
846 PCl phosphorus chloride 3ΣC∞v
847 PCl phosphorus chloride 1ΣC∞v
848 PCl- phosphorus monochloride anion 2ΠC∞v
849 PCl+ phosphorus monochloride cation 2ΠC∞v
850 AsF Arsenic monofluoride 3ΣC∞v
851 AsF Arsenic monofluoride 1ΔC∞v
852 NBr nitrogen monobromide 3Σ-C∞v
853 AsCl Arsenic monochloride 3ΣC∞v
854 PBr Phosphorus monobromide   
855 FO Oxygen monofluoride 2ΠC∞v
856 FO- flourine oxide anion 1ΣC∞v
857 FO+ fluorine monoxide cation 3ΣC∞v
858 ClO Monochlorine monoxide 2ΠC∞v
859 ClO- chlorine monoxide anion 1ΣC∞v
860 ClO+ chlorine monoxide cation 3ΣC∞v
861 ClO+ chlorine monoxide cation 1ΣC∞v
862 SF Monosulfur monofluoride 2ΠC∞v
863 SF- sulfur monofluoride anion 1ΣC∞v
864 SF+ sulfur monofluoride cation 3ΣC∞v
865 SF+ sulfur monofluoride cation 1ΣC∞v
866 SCl sulfur monochloride 2ΠC∞v
867 SCl- sulfur monochloride anion 1ΣC∞v
868 SCl+ sulfur monochloride cation 3ΣgC∞v
869 SCl+ sulfur monochloride cation 1ΣC∞v
870 BrO Bromine monoxide 2ΠC∞v
871 BrO- Bromine monoxide anion 1ΣC∞v
872 BrO+ Bromine monoxide cation   
873 SeF Selenium monofluoride 2ΠC∞v
874 SBr Sulfur monobromide radical   
875 SBr+ Sulfur monobromide cation   
876 SeCl Selenium monochloride 2ΠC∞v
877 IO Iodine monoxide   
878 SeBr Selenium monobromide   
879 BrCl Bromine monochloride 1ΣC∞v
880 F2 Fluorine diatomic 1ΣgD∞h
881 F2- flourine diatomic anion 2ΣuD∞h
882 F2+ flourine diatomic cation 2ΠgD∞h
883 ClF Chlorine monofluoride 1Σ+C∞v
884 ClF- clorine monofluoride anion 2ΣC∞v
885 ClF+ clorine monofluoride cation 2ΠC∞v
886 Cl2 Chlorine diatomic 1ΣgD∞h
887 Cl2- chlorine diatomic anion 2ΣuD∞h
888 Cl2+ chlorine diatomic cation 2ΠgD∞h
889 BrF Bromine monofluoride 1ΣC∞v
890 BrF- bromine fluoride anion 2ΣC∞v
891 BrF+ bromine fluoride cation 2ΠC∞v
892 BrCl- bromine chloride anion 2ΣC∞v
893 BrCl+ bromine chloride cation 2ΠC∞v
894 IF Iodine monofluoride 1ΣC∞v
895 Br2 Bromine diatomic 1ΣgD∞h
896 Br2- bromine diatomic anion 2ΣuD∞h
897 Br2+ bromine diatomic cation 2ΠgD∞h
898 ICl Iodine monochloride 1ΣC∞v
899 IBr Iodine monobromide 1ΣC∞v
900 I2 Iodine diatomic 1ΣgD∞h
901 I2+ Iodine diatomic cation 2ΠgD∞v
902 HCF Fluoromethylene 1A'Cs
903 HCF Fluoromethylene 3A"Cs
904 HCCl Chloromethylene 1A'Cs
905 HCCl Chloromethylene 3A"Cs
906 HSiF fluorosilylene   
907 HSiCl Chlorosilylene   
908 HSiBr monobromosilylene   
909 CHBr bromomethylene 1A'Cs
910 CHBr bromomethylene 3A"Cs
911 HOF Hypofluorous acid 1A'Cs
912 DOCl Hypochlorous acid-d 1A'Cs
913 HOCl hypochlorous acid 1A'Cs
914 HOCl+ hypochlorous acid cation   
915 HOBr Hypobromous acid 1A'Cs
916 HOBr+ Hypobromous acid cation 2A"Cs
917 HOI Hypoiodous acid   
918 F2H+ Fluorine, protonated 1A'Cs
919 FHF- Hydrogen difluoride anion 1ΣgD∞h
920 ClFH+ Chlorine fluoride, F-protonated   
921 FClH+ Chlorine fluoride, Cl-protonated   
922 Cl2H+ Chlorine, protonated 1A'Cs
923 CH2Br bromomethyl radical 2A'Cs
924 CH2Br bromomethyl radical   
925 CH2F fluoromethyl radical 2ACs
926 CH2F+ fluoromethyl cation   
927 CH2Cl+ chloromethyl cation   
928 CH2Cl chloromethyl radical 2A'Cs
929 CH2Cl chloromethyl radical 2B1C2v
930 NH2F monofluoroamine 1A'Cs
931 NH2Cl chloramine 1A'Cs
932 H2F2 Hydrogen fluoride dimer 1AgCs
933 CH3F+ methyl fluoride cation   
934 CD3F methylfluoride-d3 1A1C3v
935 CH3F Methyl fluoride 1A1C3v
936 CD3Cl methyl chloride d3 1A1C3v
937 CH3Cl Methyl chloride 1A1C3v
938 CH3Cl+ Methyl chloride cation   
939 SiH3F monofluorosilane 1A1C3v
940 SiH3Cl chlorosilane 1A1C1
941 CH3Br methyl bromide 1A1C3v
942 GeH3F monofluorogermane   
943 GeH3Cl monochlorogermane   
944 SiH3Br bromosilane 1A1C3v
945 CH3I methyl iodide 1A1C3v
946 SiH3I Silyl Iodide   
947 NH3Cl+ protonated monochloroammonia   
948 CH3ClH+ methyl chloride, protonated   
949 NH4Cl Ammonium chloride   
950 LiNe+ Lithium Neon cation   
951 Ne2 Neon diatomic 1ΣgD∞h
952 Ne2+ Neon diatomic cation 2ΣuD∞h
953 Ar2 Argon diatomic 1SgD∞h
954 Ar2+ Argon diatomic cation 2ΣuD∞h
955 Li3 Lithium trimer 2B2C2v
956 Li3+ Lithium trimer cation 1A1'D3h
957 C3 carbon trimer 1ΣgD∞h
958 C3 carbon trimer 1A1C2v
959 C3+ carbon trimer cation 2ΣuD∞h
960 SiC2 Silicon dicarbide   
961 C3H3 cyclopropenyl radical 2A'Cs
962 C3H3 Propargyl radical 2B1Cs
963 C3H3- Propargyl anion 1A'Cs
964 C3H3+ cyclopropenyl cation 1A1D3h
965 C3H3+ Propargyl cation 1A1C2v
966 C3H4 cyclopropene 1A1C2v
967 CH2CCH2 allene 1A1D2d
968 CH3CCH propyne 1A'C3v
969 C3H5 Allyl radical 2A2C2v
970 C3H5+ Allyl cation 1A1C2v
971 CH3CHCH 1-propenyl radical 2A'Cs
972 Zn(CH3)2 dimethyl zinc 1A1GD3d
973 C3H6 Cyclopropane 1A1'D3h
974 CH2CHCH3 Propene 1A'Cs
975 C3H7 n-Propyl radical 2A"C1
976 C3H7+ cyclopropane, protonated   
977 CH3CHCH3 Isopropyl radical 2AC2
978 CH3CHCH3+ Isopropyl cation 1AC2
979 C3H8 Propane 1A1C2v
980 SiH2(CH3)2 dimethylsilane 1A1C2v
981 Si3H8 trisilane   
982 LiCN lithium cyanide 1ΣC*V LiCN
983 LiCN lithium cyanide 1A'Cs
984 LiCN lithium cyanide 1ΣC*V LiNC
985 NaCN Sodium Cyanide 1ΣC∞v
986 NaCN Sodium Cyanide 1ACs
987 NaCN Sodium Cyanide 1ΣC∞v
988 KCN Potassium cyanide 1ΣC∞v
989 KCN Potassium cyanide 1ΣC∞v
990 KCN Potassium cyanide 1A'Cs
991 ZnCN Zinc monocyanide 2ΣC∞v
992 ZnNC Zinc isocyanide 2ΣC∞v
993 AlCN Aluminum monocyanide   
994 AlNC Aluminum isocyanide   
995 CN2 3H-Diazirin-3-ylidene 1A1C2v
996 CNN Diazocarbene   
997 NCN Cyanoimidogen 3ΣgD∞h
998 NCN Cyanoimidogen 1ΣgD∞h
999 N3 azide radical 2ΠgD∞h
1000 N3- azide anion 1ΣGD∞h
1001 N3+ azide cation 3ΣgD∞h
1002 N3+ azide cation 3ΣC∞v
1003 HCCN cyanomethylene 3A"Cs
1004 HCCN cyanomethylene 3ΣC∞v
1005 HCCN cyanomethylene   
1006 HN3 hydrogen azide 1A'Cs
1007 HN3+ Hydrazoic acid cation   
1008 HNCNH diiminomethane 1AC2
1009 CH2N2 diazirine 1A1C2v
1010 CH2NN diazomethane 1A1C2v
1011 NH2CN cyanamide 1A1C2v
1012 HNNNH+ 1,2-Triazadienium   
1013 NH2NN+ hydrazoic acid, protonated   
1014 CH3CN Acetonitrile 1A1C3v
1015 CH3CN- acetonitrile anion 2EC3v
1016 CH3CN- acetonitrile anion 2A'Cs
1017 CH3CN+ Acetonitrile cation 2EC3v
1018 CH3CN+ Acetonitrile cation 2A"Cs
1019 CH3NC methyl isocyanide 1A1C3v
1020 CHNCH2 2H-Azirine   
1021 CHNHCH 1H-Azirine   
1022 H2CCNH Ethenimine   
1023 H2CNCH methyleneaminomethylene   
1024 HCCNH2 Ethynamine   
1025 HCNCH2+ 2H-Azirine cation   
1026 HNCNH2+ diiminomethane, protonated 1A'Cs
1027 NCNH3+ Cyanamide, protonated 1A1C3v
1028 NH2CNH+ cyanamide, cn protonated   
1029 NH3CN+ cyanamide, amine protonated   
1030 CH2CHNH vinylazine 2A"CS cis
1031 CH2CHNH vinylazine 2A"CS trans
1032 CH3CHN methylmethaniminyl radical 2A'Cs
1033 NHCHNH2 aminomethanimine 1AC1
1034 C2H5N Aziridine 1A'C1
1035 CH2CHNH2 aminoethene 1AC1
1036 CH2NCH3 N-methylmethanimine 1A'Cs
1037 CH3CHNH ethanimine 1A'CS NH up
1038 CH3CHNH ethanimine 1A'CS NH down
1039 C2H5NH+ Protonated Aziridine 1A1C2v
1040 C2H6N+ aziridine, protonated 1A1C2v
1041 NH2CH2NH2 diaminomethane 1A1C2v
1042 CH3CH2NH2 Ethylamine 1A'Cs
1043 CH3CH2NH2 Ethylamine   
1044 CH3NHCH3 Dimethylamine 1A'Cs
1045 CH3PHCH3 dimethylphosphine 1A'Cs
1046 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1047 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1048 Li2O dilithium oxide 1ΣgD∞h
1049 Li2O+ dilithium oxide cation 2ΠD∞h
1050 Li2S dilithium sulfide 1ΣGD∞h
1051 Li2S dilithium sulfide 1A1C2v
1052 Na2O disodium monoxide 1ΣgLinear
1053 Na2O disodium monoxide 1A1C2v
1054 Na2S Sodium sulfide   
1055 Na2S Sodium sulfide   
1056 LiO2 Lithium dioxide   
1057 NaO2 Sodium superoxide   
1058 CCO Dicarbon monoxide 3ΣC∞v
1059 CCO Dicarbon monoxide 1ΠC∞v
1060 CNO- fulminate 1ΣC∞v
1061 NCO isocyanato radical 2ΠC∞v
1062 NCO- cyanate 1ΣC∞v
1063 SCN thiocyanato radical 2ΠC∞v
1064 SCN- thiocyanide anion 1ΣC∞v
1065 BO2 Boron dioxide 2A'D∞h
1066 BO2- Boron dioxide anion 1ΣgD∞h
1067 BO2+ Boron dioxide cation 3ΣgD∞h
1068 N2O Nitrous oxide 1ΣC∞v
1069 N2O- Nitrous oxide anion 2A'Cs
1070 N2O+ Nitrous oxide cation 2ΠC∞v
1071 NNS Nitrogen sulfide 1ΣC∞v
1072 PPO Phosphorus oxide phosphide 1ΣC∞v
1073 CO2 Carbon dioxide 1ΣgD∞h
1074 CO2- Carbon dioxide anion 2A1C2v
1075 CO2+ Carbon dioxide cation 2ΠgD∞h
1076 CO2+ Carbon dioxide cation 2ΠC∞v
1077 OCS Carbonyl sulfide 1ΣC∞v
1078 OCS+ Carbonyl sulfide cation 2ΠC∞v
1079 SiO2 silicon dioxide 1ΣgD∞h
1080 CS2 Carbon disulfide 1ΣgD∞h
1081 CS2- Carbon disulfide anion 2A1C2v
1082 CS2+ Carbon disulfide cation 2ΠD∞h
1083 TiO2 Titanium dioxide 1A1C2v
1084 SiS2 Silicon disulfide 1ΣGD∞h
1085 GeO2 Germanium dioxide 1ΣgD∞h
1086 OCSe Carbonyl selenide 1ΣC∞v
1087 SCSe Carbon sulfide selenide   
1088 GeS2 Germanium disulfide 1ΣGD∞h
1089 CSe2 Carbon diselenide 1A1D∞h
1090 SCTe Carbon sulfide Telluride   
1091 NO2 Nitrogen dioxide 2A1C2v
1092 NO2- Nitrogen dioxide anion 1A1C2v
1093 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1094 NSO sulfinyl amidogen   
1095 PO2 Phosphorus dioxide 2A1C2v
1096 PO2- Phosphorus dioxide anion 1A1C2v
1097 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1098 SNO Nitrogen oxide sulfide   
1099 AsO2 Aresenic dioxide 2A1C2v
1100 O3 Ozone 1A1Cs
1101 O3- Ozone anion 2B1C2v
1102 O3+ Ozone cation 2A1C2v
1103 SO2 Sulfur dioxide 1A1C2v
1104 SO2- Sulfur dioxide anion 2B1C2v
1105 SO2+ Sulfur dioxide cation 2A1C2v
1106 SSO Disulfur monoxide 1A'Cs
1107 S3 Sulfur trimer 1A1C2v
1108 S3 Sulfur trimer   
1109 S3- Sulfur trimer anion 2B1C2v
1110 S3+ Sulfur trimer cation 2B2C2v
1111 SeO2 Selenium dioxide 1A1C2v
1112 SeO2+ Selenium dioxide cation 2A1C2v
1113 TeO2 Tellurium Dioxide   
1114 HCCO ketenyl radical 2ΠC∞v
1115 HCCO ketenyl radical 2A"Cs
1116 HCNO fulminic acid 1ΣC∞v
1117 HCNO fulminic acid 1A'Cs
1118 HNCO Isocyanic acid 1A'Cs
1119 HOCN cyanic acid 1A'Cs
1120 HNCS Isothiocyanic acid   
1121 HNCS Isothiocyanic acid   
1122 HSCN thiocyanic acid 1A'Cs
1123 HCO2- formate anion 1A1C2v
1124 HNNO+ Nitrous oxide, N-protonated 1ΣC∞v
1125 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1126 HCOO formate neutral radical 2A'Cs
1127 HOCO Hydrocarboxyl radical 1A'cis
1128 HOCO Hydrocarboxyl radical 1A'trans
1129 HOCO+ Hydrocarboxyl cation 1A'Cs
1130 HNO2 Nitrous acid 1A'Cs
1131 O3H+ protonated ozone 1A'Cs
1132 O3H+ protonated ozone   
1133 SO2H+ protonated sulfur dioxide 1A'Cs
1134 C2H2O Oxirene 1A1C2v
1135 CH2CO Ketene 1A1C2v
1136 CH2CO+ Ketene cation 2B1C2v
1137 HCCOH ethynol 1A'Cs
1138 CH2CS Thioketene   
1139 Be(OH)2 Beryllium hydroxide   
1140 Be(OH)2 Beryllium hydroxide   
1141 Be(OH)2 Beryllium hydroxide   
1142 Mg(OH)2 Magnesium dihydroxide 1AC2
1143 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1144 NH2NO Nitrosamide 1AC1
1145 CH2O2 Dioxirane 1A1C2v
1146 H2COO Dioxymethyl radical 2A'Cs
1147 H2COO+ dioxymethyl cation 2A'Cs
1148 HCOOH Formic acid 1A'Cs
1149 HCOOH Formic acid   
1150 H2O3 Hydrogen trioxide 1AC2
1151 HSSSH trisulfane 1AC2
1152 HSSSH trisulfane 1A'Cs
1153 NaOCH3 Sodium methoxide 1A1C3v
1154 CH2BOH hydroxy(methylene)borane 1A'Cs
1155 BH3CO Borane carbonyl 1A1C3v
1156 CH3BO Borane, methyloxo- 1A1C3v
1157 CH2CHO Vinyloxy radical 2A"Cs
1158 CH2COH+ ketene, protonated   
1159 CH3CO Acetyl radical 2A'Cs
1160 CH3CO+ acetyl cation 1A1C3v
1161 CH2NOH formaldoxime 1A'Cs
1162 CH3NO nitrosomethane 1A'Cs
1163 CHONH2 formamide 1A'Planar
1164 CHONH2 formamide 1ANon-Planar
1165 CNOH3 1,2-oxaziridine 1AC1
1166 HOCHNH hydroxymethylimine 1A'CS H all up
1167 HOCHNH hydroxymethylimine 1A'CS OH down
1168 HOCHNH hydroxymethylimine 1A'CS CH up
1169 CHSNH2 thioformamide   
1170 NHCHSH Methanimidothioic acid   
1171 CH2OOH CH2OOH radical 2AC1
1172 CH3OO methylperoxy radical 2A"Cs
1173 CH3OO- methylperoxy anion 1A'Cs
1174 CH3OO+ methylperoxy cation 1A'Cs
1175 C2H4O Ethylene oxide 1A1C2v
1176 C2H4O+ ethylene oxide cation   
1177 CH2CHOH ethenol 1A'Cs
1178 CH3CHO Acetaldehyde 1A'Cs
1179 CH3CHO+ acetaldehyde cation   
1180 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1181 C2H4S Thiirane 1A1C2v
1182 CH2CHSH Ethenethiol   
1183 CH3CHS Thioacetaldehyde 1A'C1
1184 H2CONH2+ protonated formamide 1A'Cs
1185 NH2CHOH+ Formamide, O-protonated   
1186 CH2(OH)2 methanediol 1AC2
1187 CH3OOH Methyl peroxide 1AC1
1188 CH3SSH Hydrogen methyl disulfide   
1189 HSCH2SH Methanedithiol   
1190 H2OH2CO water formaldehyde dimer 1AC1
1191 C2H4OH+ ethylene oxide, protonated 1A'Cs
1192 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1193 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1194 CH3CH2O Ethoxy radical 2A'Cs
1195 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1196 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1197 CH3OCH2 methoxymethyl radical 2AC1
1198 NH2CH2OH aminomethanol   
1199 CH3CH2OH Ethanol 1A'Cs
1200 CH3OCH3 Dimethyl ether 1A1C2v
1201 CH3CH2SH ethanethiol 1A'Cs
1202 CH3CH2SH ethanethiol 1AC1
1203 CH3SCH3 Dimethyl sulfide 1A1C2v
1204 CH3SCH3+ dimethyl sulfide cation   
1205 CH3SeCH3 dimethylselenide 1A1C2v
1206 CH3OHH2O methanol water dimer 1A'C1
1207 H2OCH3OH water methanol dimer 1AC1
1208 CuF2 Copper difluoride 2ΠgD∞h
1209 ZnF2 Zinc difluoride 1ΣGD∞h
1210 CNF iso cyanogen fluoride 1ΣC∞v
1211 FCN Cyanogen fluoride 1ΣC∞v
1212 ClCN chlorocyanogen 1ΣC∞v
1213 BrCN Cyanogen bromide 1ΣC∞v
1214 ICN Cyanogen iodide 1ΣC∞v
1215 FBO Boron monofluoride monoxide   
1216 BeF2 Beryllium fluoride 1ΣgD∞h
1217 MgF2 Magnesium fluoride 1ΣgD∞h
1218 BeCl2 Beryllium chloride 1ΣgD∞h
1219 MgCl2 Magnesium dichloride 1ΣgC2v
1220 CaCl2 Calcium Chloride 1ΣgD∞h
1221 ZnCl2 Zinc dichloride 1ΣGD∞h
1222 ZnCl2 Zinc dichloride 1A1C2v
1223 BeBr2 Beryllium bromide   
1224 CaBr2 Calcium dibromide   
1225 CaF2 Calcium difluoride 1ΣgC2v
1226 FCO Carbonyl fluoride 2A'Cs
1227 FCO+ Carbonyl fluoride cation 1ΣC∞v
1228 ClCO carbonyl monochloride 2A'Cs
1229 BF2 Boron difluoride radical 2A1C2v
1230 FNO Nitrosyl fluoride 1A'Cs
1231 ClNO Nitrosyl chloride 1A'Cs
1232 FNS Thionitrosyl fluoride 1A'Cs
1233 FSN Thiazyl fluoride 1A'Cs
1234 OPCl Phosphorus oxychloride   
1235 BrNO Nitrosyl bromide 1A'Cs
1236 INO Nitrosyl iodide 1A'Cs
1237 CF2 Difluoromethylene 1A1D∞h
1238 CF2 Difluoromethylene 3B1C2v
1239 CF2- Difluoromethylene anion 2B1C2v
1240 CF2+ Difluoromethylene cation 2A1C2v
1241 CFCl chlorofluoromethylene 1A'Cs
1242 SiF2 Silicon difluoride 1A1C2v
1243 SiF2 Silicon difluoride 3B1C2v
1244 SiF2+ Silicon difluoride cation 2A1C2v
1245 CCl2 dichloromethylene 1A1C2v
1246 CCl2- dichloromethylene anion 2B1C2v
1247 CCl2+ dichloromethylene cation 2A1C2v
1248 SiCl2 Dichlorosilylene 1A1C2v
1249 GeF2 Germanium difluoride 1A1C2v
1250 GeCl2 Germanium dichloride 1A1C2v
1251 CBr2 dibromomethylene 1A1C2v
1252 CBr2 dibromomethylene 3B1C2v
1253 FOO Dioxygen monofluoride radical 2A"Cs
1254 FOO+ Fluorine dioxide cation   
1255 ClOO chloroperoxy radical 2A"Cs
1256 ClOO+ chloroperoxy cation 1A'Cs
1257 OClO Chlorine dioxide 2B1D∞h
1258 OClO- Chlorine dioxide anion 1A'Cs
1259 OClO+ Chlorine dioxide cation 1A1C2v
1260 ClSO Sulfur chloride oxide 2A"Cs
1261 ClS2 Sulfur chloride 2A"Cs
1262 BrOO Bromine dioxide   
1263 OBrO Bromine dioxide radical 2B1C2v
1264 NF2 Difluoroamino radical 2B1C2v
1265 NF2+ Difluoroamino cation 1A1C2v
1266 PF2 Phosphorus difluoride   
1267 PF2+ Phosphorus difluoride cation   
1268 FClO chlorosyl fluoride 1A'Cs
1269 F2O Difluorine monoxide 1A1C2v
1270 ClOF Chlorine hypofluorite 1A'Cs
1271 SF2 sulfur difluoride 1A1C2v
1272 SF2- sulfur difluoride anion 2A'Cs
1273 SF2- sulfur difluoride anion 2ΠD∞h
1274 SF2+ sulfur difluoride cation 2B1C2v
1275 Cl2O Dichlorine monoxide 1A1C2v
1276 SCl2 Sulfur dichloride 1A1C2v
1277 SeF2 Selenium difluoride   
1278 BrOCl Bromine hypochlorite 1A'Cs
1279 SeCl2 Selenium Dichloride   
1280 SBr2 Sulfur dibromide   
1281 SeBr2 Selenium dibromide   
1282 BrOBr Bromine oxide 1A1C2v
1283 F3- trifluoride anion 1ΣgD∞h
1284 F3- trifluoride anion 1ΣC∞v
1285 Cl3- trichloride anion 1ΣgD∞h
1286 Br3- tribromide anion   
1287 I3- triiodide   
1288 SFCl Sulfur chloride fluoride   
1289 HCCF Fluoroacetylene 1ΣC∞v
1290 HCCF+ fluoroacetylene cation 2ΠC∞v
1291 HCCCl Chloroacetylene 1ΣC∞v
1292 HCCBr bromoacetylene 1ΣC∞v
1293 HFCO formyl fluoride 1A'Cs
1294 HFCO+ formyl fluoride cation 2A'Cs
1295 COHCl Formyl chloride 1A'Cs
1296 COHBr Formyl bromide 1A'Cs
1297 BHF2 Difluoroborane 1A1C2v
1298 BHCl2 Borane, dichloro- 1A1C2v
1299 CHCl2 dichloromethyl radical 2B1C2v
1300 CHCl2 dichloromethyl radical 2A'Cs
1301 CHF2 difluoromethyl radical 2ACs
1302 CHF2+ difluoromethyl cation   
1303 CHFCl Chlorofluoromethyl radical   
1304 CHFCl+ Chlorofluoromethyl cation   
1305 CHCl2+ dichloromethyl cation   
1306 CHBr2 dibromomethyl radical   
1307 HOClO Chlorous acid 1AC1
1308 NHF2 difluoramine   
1309 NHCl2 dichloroamine   
1310 CH2F2 Methane, difluoro- 1A1C2v
1311 CH2FCl fluorochloromethane 1A'Cs
1312 SiH2F2 difluorosilane   
1313 CH2Cl2 Methylene chloride 1A1C2v
1314 CH2BrF Methane, bromofluoro- 1A'Cs
1315 CH2BrCl Methane, bromochloro- 1A'Cs
1316 CH2FI fluoroiodomethane   
1317 CH2Br2 dibromomethane 1A1C2v
1318 CH2ClI chloroiodomethane   
1319 CH2I2 Diiodomethane   
1320 SiH2Cl2 dichlorosilane 1A1C2v
1321 CH3MgBr Methyl Magnesium Bromide   
1322 CH2CHF Ethene, fluoro- 1A'Cs
1323 C2H3Cl Ethene, chloro- 1A'Cs
1324 C2H3Br vinyl bromide 1A'Cs
1325 C2H3I Vinyl iodide   
1326 CH2FOH fluoromethanol   
1327 CH3OCl methyl hypochlorite 1A'Cs
1328 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1329 CHClCH3 1-chloroethyl radical 2AC1
1330 C2H5F fluoroethane 1A'Cs
1331 CH3CH2Cl Ethyl chloride 1A'Cs
1332 C2H5Br Ethyl bromide 1A'Cs
1333 C2H5I Ethyl iodide   
1334 KrF2 Krypton difluoride 1ΣGD∞h
1335 XeF2 Xenon difluoride   
1336 B4H10 Tetraborane(10) 1A1C2v
1337 C4 Carbon tetramer 3ΣgD∞h
1338 C4 Carbon tetramer   
1339 C4+ Carbon tetramer cation 2ΠgD∞h
1340 C4H2 Diacetylene 1ΣgD∞h
1341 C4H2+ diacetlyene cation 2ΠgD∞h
1342 C2H3CCH 1-Buten-3-yne 1A'C1
1343 C4H4 cyclobutadiene 1AgD2h
1344 C4H4 Tetrahedrane   
1345 H2CCCCH2 Butatriene 1AgD2h
1346 C4H6 1-Methylcyclopropene 1AC1
1347 C4H6 Cyclobutene 1A1C2v
1348 C4H6 Methylenecyclopropane 1A1C2v
1349 CH2CCHCH3 1,2-Butadiene 1A'C1
1350 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1351 CH2CHCHCH2 1,3-Butadiene 1AC2
1352 CH3CCCH3 2-Butyne 1A1'D3h
1353 CHCCH2CH3 1-Butyne 1A'Cs
1354 CH3CHCHCH2 methylallyl radical 2A"Cs
1355 C4H8 methylcyclopropane 1A'Cs
1356 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1357 CH2CHCH2CH3 1-Butene 1AC1
1358 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1359 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1360 Al(CH3)3 trimethyl aluminum 1A'C3h
1361 C(CH3)3 Tert-butyl radical 2A"C3v
1362 CH2CH(CH3)2 Isobutyl radical 2A'C1
1363 CH3CHCH2CH3 2-Butyl radical 1AC1
1364 CH3CH(CH3)CH3 Isobutane 1A1C3v
1365 CH3CH2CH2CH3 Butane 1AgAnti
1366 CH3CH2CH2CH3 Butane 1AGauche
1367 Li3N trilithium nitride 1A'D3h
1368 Li3N trilithium nitride 1A1C3v
1369 C2N2 Cyanogen 1ΣgD∞h
1370 C2N2+ Cyanogen cation 2ΠgD∞h
1371 P4 Phosphorus tetramer 1A1Td
1372 As4 Arsenic tetramer 1A1Td
1373 HCCCN Cyanoacetylene 1ΣC∞v
1374 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1375 H2CNCN cyanamide, methylene   
1376 HNCCNH Ethenediimine   
1377 C3H3N acrylonitrile 1A'Cs
1378 C3H3N+ acrylonitrile cation 2A"Cs
1379 CH3N3 methyl azide 1A'Cs
1380 NH2CCNH2 Diaminoacetylene 1AC2
1381 NH2CCNH2 Diaminoacetylene 1A1D2d
1382 NH2CH2CN Aminoacetonitrile 1A'Cs
1383 CH3NHN2+ methyl azide, protonated 1AC1
1384 C2H5CN ethyl cyanide 1A'Cs
1385 CH5N3 Guanidine 1AC1
1386 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1387 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1388 H2NCHCHNH2 diaminoethylene   
1389 CH6N3+ guanidinium 1A1'D3h
1390 CH6N3+ guanidinium 1A1D3
1391 C3H7N Cyclopropylamine 1A'C1
1392 CH7N3 triaminomethane   
1393 C4H8 cyclobutane 1A1D2d
1394 C2H8N2 Ethylenediamine 1AgC2h
1395 CH3NHNHCH3 dimethyl hydrazine 1AC2
1396 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1397 N(CH3)3 Trimethylamine 1A1C3v
1398 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1399 P(CH3)3 trimethylphosphine 1A1C3v
1400 N(SiH3)3 trisilylamine   
1401 As(CH3)3 trimethyl arsine 1A1C3v
1402 (CH3)3NH+ protonated trimethyl amine   
1403 C3H7NH3+ n-propylamine, protonated 1A'Cs
1404 Na2O2 disodium dioxide   
1405 K2O2 dipotassium dioxide   
1406 C3O Tricarbon monoxide 1ΣC∞v
1407 B2O2 Diboron dioxide 1ΣgD∞h
1408 ONNO NO dimer 1Agtrans C2H
1409 ONNO NO dimer 1A1cis C2V
1410 S2N2 Disulfur dinitride 1AGD2h
1411 CO3-- carbonate 1A1'D3h
1412 CS3-- Carbonotrithioate   
1413 NO3 Nitrogen trioxide 2B2one long, two short
1414 NO3- nitrate anion 1A1'D3h
1415 NO3+ nitrogen trioxide cation 1A1C2v
1416 NO3+ nitrogen trioxide cation 1A1'D3h
1417 SO3 Sulfur trioxide 1A1'D3h
1418 SO3- Sulfur trioxide anion 2A1pyramidal
1419 SO3- Sulfur trioxide anion 2A2"planar
1420 SO3-- Sulfate dianion   
1421 SO3+ Sulfur trioxide cation 2A2'D3h
1422 SeO3 selenium trioxide 1A1'D3h
1423 S4 Sulfur tetramer   
1424 S4 Sulfur tetramer   
1425 S4 Sulfur tetramer   
1426 TeO3 Tellurium trioxide   
1427 HCO3- bicarbonate anion   
1428 HNO3 Nitric acid 1A'Cs
1429 HSO3 Hydroxysulfonyl radical 2AC1
1430 NH2NO2 nitramide 1A'Cs
1431 C3H2O Propadienal   
1432 C3H2O Propadienal   
1433 C2H2O2 Ethanedial 1AgC2h
1434 H2CO3 Carbonic acid 1A1C2v
1435 H2NO3+ Nitric Acid, Protonated 1A1C2v
1436 H2SO3 Sulfurous acid 1A'Cs
1437 C2H3NO Nitrosoethylene   
1438 CH3NCO methylisocyante   
1439 HOCH2CN cyanomethanol   
1440 CH3COO- acetate anion 1A'eclipsed
1441 CH3NO2 Methane, nitro- 1A'Cs
1442 CH3ONO Methyl nitrite 1A'C1
1443 NH2COOH Carbamic acid 1A'Cs
1444 NH2COOH Carbamic acid 1AC1
1445 H3BO3 Boric acid 1A'C3h
1446 H3AlO3 Aluminum hydroxide   
1447 H3CO3+ carbonic acid, protonated 1A'C3h
1448 C3H4O 2-Propyn-1-ol 1A'Cs
1449 C3H4O allenol 1A'Cs
1450 C3H4O Cyclopropanone 1A1C2v
1451 C3H4O Methylketene 1A'Cs
1452 CH2CHCHO Acrolein 1A'Cs
1453 CH2CHCHO Acrolein   
1454 NH2CONH2 Urea 1AC2
1455 NH2CONH2 Urea 1A'Cs
1456 NH2CONH2 Urea 1A1C2v
1457 NH2CSNH2 Thiourea 1AC2
1458 C2H4O2 1,3-dioxetane 1AgD2h
1459 CH3COOH Acetic acid 1A'Cs
1460 CH3OCHO methyl formate 1A'Cs
1461 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1462 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1463 NH3COOH+ protonated Carbamic acid 1A'Cs
1464 H2OHCOOH Water formic acid dimer 1 1AC1
1465 H2OHCOOH Water formic acid dimer 2 1AC1
1466 HCOOHH2O Formic acid water dimer 1AC1
1467 CH3COCH2 Acetonyl radical 2A"Cs
1468 CH2C(OH)NH2 1-amino vinyl alchohol   
1469 CH3C(OH)=NH Ethaninidic acid   
1470 CH3CHNOH Acetaldoxime 1A'CS trans
1471 CH3CHNOH Acetaldoxime 1A'CS cis
1472 CH3CONH2 Acetamide 1A'C1
1473 HCONHCH3 N-methylformamide 1A'CS cis
1474 HCONHCH3 N-methylformamide 1A'CS trans
1475 CH3CSNH2 Ethanethioamide   
1476 CH5N2O+ urea, N-protonated 1A'Cs
1477 H2NCOHNH2+ urea, protonated 1A'Cs
1478 C2H5OO ethylperoxy radical 2A'Cs
1479 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1480 C3H5OH Cyclopropanol 1AC1
1481 C3H6O 2-Propen-1-ol 1AC1
1482 C3H6O Acetone enol 1A'Cs
1483 C3H6O Oxetane 1A1C2v
1484 C3H6O Oxetane 1A'Cs
1485 C3H6O Propylene oxide 1AC1
1486 CH3CH2CHO Propanal 1A'Cs
1487 CH3COCH3 Acetone 1A1C2v
1488 CH3COCH3- acetone anion 2A'Cs
1489 C3H6S Thietane 1A'Cs
1490 C3H6S Thiirane, methyl- 1AC1
1491 CH3CSCH3 Thioacetone 1A1C2v
1492 C2H6O2 1,2-Ethanediol 1AgC2h
1493 CH3OOCH3 dimethylperoxide 1AgC2h
1494 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1495 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1496 CH3SSCH3 Disulfide, dimethyl 1AC2
1497 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1498 C3H7OH 1-Propanol 1A'Cs
1499 C3H7OH 1-Propanol   
1500 CH3CHOHCH3 Isopropyl alcohol 1AC1
1501 CH3OC2H5 Ethane, methoxy- 1A'Cs
1502 C3H7SH 1-Propanethiol 1A'Cs
1503 CH3CHSHCH3 2-Propanethiol 1A'Cs
1504 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1505 H2OCH3OCH3 water dimethylether dimer 1AC1
1506 Li2F2 Lithium fluoride dimer   
1507 Na2Cl2 Disodium dichloride 1AgC2h
1508 C2F2 difluoroacetylene 1ΣgD∞h
1509 C2Cl2 dichloroacetylene 1ΣgC2h
1510 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1511 FNO2 Nitryl fluoride 1A1C2v
1512 FONO Nitrosyl hypofluorite 1A'CS cis
1513 ClNO2 Nitryl chloride 1A1C2v
1514 ClONO chlorine nitrite 1A'CS cis
1515 BrONO Bromine nitrite 1A'CS trans
1516 N2F2 (Z)-Difluorodiazene 1A1C2v
1517 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1518 CF2O Carbonic difluoride 1A1C2v
1519 CF2O+ Carbonic difluoride cation   
1520 COFCl Carbonic chloride fluoride 1A'Cs
1521 CCl2O Phosgene 1A1C2v
1522 Cl2CS Thiophosgene 1A1C2v
1523 COBr2 Carbonic dibromide 1A1C2v
1524 BF3 Borane, trifluoro- 1A'D3h
1525 BF3- Borane, trifluoro- anion 2A1D3h
1526 BF3- Borane, trifluoro- anion 2A1C3v
1527 BF3+ boron trifluoride cation 2A2'D3h
1528 BF3+ boron trifluoride cation 2B2C2v
1529 BF3+ boron trifluoride cation   
1530 AlF3 Aluminum trifluoride 1A1'D3h
1531 BClF2 Chlorodifluoroborane   
1532 AlF2Cl Aluminum chloride difluoride 1A1C2v
1533 ScF3 Scandium trifluoride 1A1'D3h
1534 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1535 BCl3 Borane, trichloro- 1A1'D3h
1536 BCl3+ Boron Trichloride cation   
1537 GaF3 Gallium trifluoride 1A1'D3h
1538 AlCl3 Aluminum trichloride 1A1'D3h
1539 GaCl3 Gallium trichloride 1A1'D3h
1540 BBr3 Boron tribromide 1A1'D3h
1541 ClO3- chlorate anion 1A1C3v
1542 CF3 Trifluoromethyl radical 2A1C3v
1543 CF3- Trifluoromethyl anion 1A1C3v
1544 CF3+ Trifluoromethyl cation 1A1'D3h
1545 CF2Cl difluorochloromethyl radical   
1546 SiF3 Silicon trifluoride radical 2A1C3v
1547 SiF3+ Silicon trifluoride cation 1A1'D3h
1548 CFCl2 dichlorofluoromethyl radical   
1549 CCl3 Trichloromethyl radical 2A1C3
1550 CCl3- Trichloromethyl anion 1A1C3v
1551 CCl3+ Trichloromethyl cation 1A1'D3h
1552 SiCl3 trichlorosilyl radical 2A1C3v
1553 SiCl3+ trichlorosilyl cation 1A1'D3h
1554 CBr3 tribromomethyl radical   
1555 FOOF Perfluoroperoxide 1AC2
1556 ClO2F Chloryl fluoride 1A'Cs
1557 F2SO Thionyl Fluoride 1A'Cs
1558 ClOOCl Dichlorine dioxide 1AC2
1559 FSSF Difluorodisulfane 1AC2
1560 S2F2 Thio-thionyl fluoride 1A'Cs
1561 SOCl2 thionyl chloride 1A'Cs
1562 SSCl2 Thiothionyl chloride   
1563 SeOCl2 selenium oxychloride 1A'Cs
1564 NF3 Nitrogen trifluoride 1A1C3v
1565 NF3- Nitrogen trifluoride anion 2A1C3v
1566 NF3- Nitrogen trifluoride anion 2ACs
1567 NF3+ Nitrogen trifluoride cation 2A1C3v
1568 PF3 Phosphorus trifluoride 1A1C3v
1569 NCl3 nitrogen trichloride 1A1C3v
1570 AsF3 Arsenic trifluoride 1A1C3v
1571 PCl3 Phosphorus trichloride 1A1C3v
1572 SbF3 Antimony Trifluoride   
1573 AsCl3 Arsenous trichloride 1A1C3v
1574 SbCl3 Antimony Trichloride   
1575 NBr3 Nitrogen Tribromide 1A1C3v
1576 PBr3 Phosphorus tribromide 1A1C3v
1577 NI3 Nitrogen triiodide   
1578 PI3 Phosphorus triiodide   
1579 ClSSCl Disulfur dichloride 1AC2
1580 SF3 Sulfur trifluoride 2A'Cs
1581 ClF3 Chlorine trifluoride 1A1'D3h
1582 ClF3 Chlorine trifluoride 1A1C2v
1583 BrF3 Bromine trifluoride 1A1C2v
1584 IF3 iodone trifluoride   
1585 HClO3 Chloric Acid 1A'Cs
1586 HClO3 Chloric Acid 1AC1
1587 CHF3 Methane, trifluoro- 1A1C3v
1588 CHF2Cl difluorochloromethane 1A'Cs
1589 SiHF3 trifluorosilane   
1590 CHFCl2 fluorodichloromethane 1A'Cs
1591 CDCl3 trichloromethane-d 1A1C3v
1592 CHCl3 Chloroform 1A1C3v
1593 CHBrF2 Methane, bromodifluoro- 1A'Cs
1594 SiHCl3 Trichlorosilane 1A1C3v
1595 CHFClBr fluorochlorobromomethane 1AC1
1596 CHBrCl2 Methane, bromodichloro- 1A'Cs
1597 CHF2I difluoroiodomethane   
1598 CHBr2F dibromofluoromethane   
1599 CHFClI fluorochloroiodomethane   
1600 CHClBr2 Methane, dibromochloro- 1A'Cs
1601 CHBr3 bromoform 1A1C3v
1602 NF3H+ protonated nitrogen trifluoride 1A1C3v
1603 AsF3H+ Arsenic trifluoride, protonated   
1604 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1605 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1606 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1607 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1608 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1609 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1610 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1611 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1612 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1613 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1614 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1615 CH3COF Acetyl fluoride 1A'NULL
1616 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1617 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1618 CH3COCl Acetyl Chloride 1A'Cs
1619 C2H4F2 1,2-difluoroethane 1AgC2H anti
1620 C2H4F2 1,2-difluoroethane 1AC2 gauche
1621 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1622 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1623 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1624 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1625 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1626 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1627 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1628 CH2BrCH2Cl 1-bromo-2-chloroethane   
1629 CH2BrCH2Cl 1-bromo-2-chloroethane   
1630 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1631 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1632 CH2CHCH2F Allyl Fluoride   
1633 CH2CHCH2F Allyl Fluoride   
1634 CH3CHCHF trans-1-Fluoro-1-propene   
1635 C3H5Cl 1-Propene, 3-chloro- 1AC1
1636 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1637 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1638 CH2FCH2OH 2-fluoroethanol   
1639 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1640 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1641 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1642 CH2FCH2CH3 1-Fluoropropane   
1643 CH3CHFCH3 2-Fluoropropane 1A'Cs
1644 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1645 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1646 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1647 CH3CH2CH2Br n-propyl bromide 1A'Cs
1648 CH3CHBrCH3 i-propyl bromide 1A'Cs
1649 B5H9 pentaborane9   
1650 C5H4 pentatetraene   
1651 C5H5 cyclopentadienyl radical 2B1C2v
1652 C5H5- cylopentadienyl anion 1A1'D5h
1653 C5H6 1,3-Cyclopentadiene 1A1C2v
1654 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1655 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1656 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1657 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1658 C5H6 Cyclopropylacetylene 1A'C1
1659 C5H6 Propellane 1A1D3h
1660 C5H7 cyclopentenyl radical 2A2C2v
1661 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1662 C5H8 1,2-Pentadiene 1A'C1
1663 C5H8 1,3-Pentadiene, (E)- 1A'C1
1664 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1665 C5H8 1,4-Pentadiene 1AC2
1666 C5H8 1-pentyne 1A'Cs
1667 C5H8 2,3-Pentadiene 1AC1
1668 C5H8 Bicyclo[1.1.1]pentane   
1669 C5H8 Cyclobutane, methylene- 1A'Cs
1670 C5H8 Cyclopentene 1A'Cs
1671 C5H8 Ethenylcyclopropane 1A'Cs
1672 C5H10 1-Butene, 2-methyl- 1AC1
1673 C5H10 2-Butene, 2-methyl- 1A'Cs
1674 C5H10 2-Pentene, (E)- 1A'Cs
1675 C5H10 2-Pentene, (Z)- 1AC1
1676 C5H10 Cyclopentane 1AC1
1677 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1678 CH2CHCH2CH2CH3 1-pentene 1AC1
1679 CH2CHCH2CH2CH3 1-pentene 1AC1
1680 C5H11 2-Methylbut-2-yl radical 1AC1
1681 C5H12 Butane, 2-methyl- 1AC1
1682 C5H12 Pentane 1A1C2v
1683 C5H12 Propane, 2,2-dimethyl- 1A1Td
1684 Si(CH3)4 tetramethylsilane 1A1Td
1685 N2O3 Dinitrogen trioxide 1A'Cs
1686 C3H2N2 Malononitrile 1A1Cs
1687 CH2N4 1H-Tetrazole 1A'Cs
1688 C3H3N2 imidazolyl radical 2B1C2v
1689 C3H3N2- imidizolyl anion 1A1C2v
1690 C4H4N pyrrolide radical 2A2C2v
1691 C4H4N- pyrrolide anion 1A1C2v
1692 C3H4N2 1H-Imidazole 1A'Cs
1693 C3H4N2 1H-Pyrazole 1A'Cs
1694 C3H4N2 2H-Imidazole 1A1C2v
1695 C3H4N2 4H-Imidazole 1A'Cs
1696 C4H5N (E)-2-Butenenitrile 1A'Cs
1697 C4H5N (Z)-2-Butenenitrile 1A'Cs
1698 C4H5N Cyclopropanecarbonitrile 1A'Cs
1699 C4H5N Pyrrole 1A1C2v
1700 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1701 C4H6N+ pyrrole, beta-protonated 1A'Cs
1702 C4H6N+ pyrrole, protonated 1A1C2v
1703 C3H6N2 3-Aminopropionitrile 1A'Cs
1704 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1705 CH3CH2CH2CN Butanenitrile 1A'Cs
1706 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1707 C5H8 Spiropentane 1A1D2d
1708 C4H9N Cyclobutylamine 1A'Cs
1709 C4H9N Pyrrolidine 1A'Cs
1710 C3H10N2 1,2-Diaminopropane 1AC1
1711 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1712 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1713 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1714 NH(C2H5)2 diethylamine 1A'Cs
1715 NC4H12+ tetramethyl ammonium cation 1A1Td
1716 C3O2 Carbon suboxide 1ΣGD∞h
1717 C3O2+ Carbon suboxide cation 2ΠUD∞h
1718 B2O3 diboron trioxide   
1719 B2O3 diboron trioxide   
1720 MgCO3 Magnesium Carbonate 1A1C2v
1721 BeCO3 Beryllium Carbonate 1A1C2v
1722 CaCO3 Calcium Carbonate 1A1C2v
1723 ONONO Nitrosyl nitrite 1A1C2v
1724 PO4--- phosphate 1A1Td
1725 SO4-- sulfate 1A1Td
1726 HOONO2 peroxy nitric acid 1AC1
1727 HSO4- bisulfate anion 1A'Cs
1728 C3H2O2 Propiolic acid 1A'Cs
1729 CHOCOOH oxo acetic acid 1A'Cs
1730 CHOOCHO diformyl ether   
1731 H2SO4 Sulfuric acid 1AC1
1732 H2SeO4 Selenic acid 1AC2
1733 C3H3NO Isoxazole 1A'Cs
1734 C3H3NO Oxazole 1A'Cs
1735 C3H3NS Thiazole   
1736 CH3NO3 Methyl nitrate 1A'Cs
1737 H3PO4 Phosphoric Acid 1AC3
1738 C4H4O Furan 1A1C2
1739 CH3COCCH 3-butyn-2-one 1A'Cs
1740 C4H4S Thiophene 1A1C2v
1741 C4H4Se selenophene   
1742 C3H4O2 β–Propiolactone 1A'Cs
1743 C3H4O2 2-Propenoic acid 1A'Cs
1744 C3H4O2 Methyl glyoxal 1A'Cs
1745 C3H4O2 propanedial 1AC1
1746 C3H4O2 propenalol 1A'Cs
1747 HOCHCCHOH allenediol 1AC2
1748 C2H4O3 1,2,3-trioxolane 1A'Cs
1749 C2H4O3 trioxolane124 1AC2
1750 HOCH2COOH Hydroxyacetic acid 1ACs
1751 CH2CHCONH2 Acrylamide 1ACs
1752 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1753 CH3OCH2CN Methoxyacetonitrile 1AC1
1754 CH5N3S Hydrazinecarbothioamide 1AC1
1755 H2NCH2COOH Glycine 1A'Cs
1756 CH3SO2NH2 methanesulfonamide 1A'Cs
1757 C4H6O cis-2-butenal 1ACs
1758 C4H6O Cyclobutanone 1A1C2v
1759 C4H6O Furan, 2,3-dihydro- 1AC1
1760 C4H6O Furan, 2,5-dihydro- 1A1Cs
1761 CH2CHOCHCH2 Vinyl ether 1A1C2v
1762 CH2CHOCHCH2 Vinyl ether 1AC1
1763 CHOCHCHCH3 2-Butenal 1A'Cs
1764 C4H6S Thiophene, 2,3-dihydro- 1AC1
1765 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1766 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1767 CH2CHSCHCH2 Divinyl sulfide   
1768 C2H6N2O Urea, methyl- 1AC1
1769 C3H6O2 1,3-Dioxolane 1AC1
1770 CH3CH2COOH Propanoic Acid 1A'Cs
1771 CH3COOCH3 methyl acetate 1A'Cs
1772 HCOOC2H5 Ethyl formate 1A'Cs
1773 C2H6O2S Dimethyl sulfone 1A1C2v
1774 CH3SSSCH3 dimethyl trisulfide 1AC2
1775 C3H7NO dimethylformamide 1A'Cs
1776 C3H7NO Propanamide 1A'C1
1777 C2H3OC2H5 Ethene, ethoxy- 1AC1
1778 C4H8O Cyclobutanol 1A'C1
1779 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1780 CH3COCH2CH3 2-Butanone 1A'Cs
1781 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1782 CHOCH2CH2CH3 Butanal 1A'Cs
1783 C4H8S Thiophene, tetrahydro- 1AC1
1784 C3H8O2 1,3-Propanediol 1A1C1
1785 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1786 C3H8O2 Methane, dimethoxy- 1AC2
1787 C3H8O2 Methane, dimethoxy- 1A1C2v
1788 C3H8O2 Propylene glycol 1AC1
1789 C3H8S2 1,3-Propanedithiol 1A1C1
1790 C4H10O 1-Butanol 1A'Cs
1791 C4H10O 1-Propanol, 2-methyl- 1AC1
1792 C4H10O 2-Butanol, (.+/-.)- 1AC1
1793 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1794 C4H10O Ethoxy ethane 1A1C2v
1795 C4H10O Methyl propyl ether 1AC1
1796 C4H10O Propane, 2-methoxy- 1A'Cs
1797 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1798 C2H5SC2H5 Diethyl sulfide 1A1C2v
1799 C4H9SH 1-Butanethiol   
1800 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1801 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1802 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1803 FNO3 Fluorine nitrate 1A'Cs
1804 ClONO2 Chlorine nitrate 1A'Cs
1805 BrONO2 Bromine nitrate 1A'Cs
1806 TiCl4 Titanium tetrachloride 1A1Td
1807 ClO4- perchlorate anion 1A1Td
1808 BF4- tetrafluoroboron anion 1A1Td
1809 ClFO3 Perchloryl fluoride 1A1Cs
1810 SO2F2 Sulfuryl fluoride 1A1C2v
1811 SO2Cl2 Sulfuryl chloride 1A1C2v
1812 F3NO Nitrogen trifluoride oxide 1A1C3v
1813 F3PO Phosphoryl fluoride 1A1C3v
1814 Cl3PO Phosphoryl chloride 1A1C3v
1815 CF4 Carbon tetrafluoride 1A1Td
1816 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1817 SiF4 Silicon tetrafluoride 1A1Td
1818 CF2Cl2 difluorodichloromethane 1A1C2v
1819 TiF4 Titanium tetrafluoride 1A1Td
1820 CFCl3 Trichloromonofluoromethane 1A1C3v
1821 CF3Br Bromotrifluoromethane 1A1C3v
1822 GeF4 Germanium tetrafluoride 1A1Td
1823 CCl4 Carbon tetrachloride 1A1Td
1824 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1825 SiCl4 Silane, tetrachloro- 1A1Td
1826 CBrCl2F bromodichlorofluoromethane   
1827 CBrCl3 Methane, bromotrichloro- 1A1C3v
1828 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1829 GeCl4 Germanium Tetrachloride 1A1Td
1830 CBr2ClF dibromochlorofluoromethane   
1831 CBr2Cl2 dibromodichloromethane 1A1C2v
1832 CCl3I trichloroiodomethane   
1833 CFBr3 fluorotribromomethane 1A1C3v
1834 CFClBrI fluorochlorobromoiodomethane   
1835 CBr3Cl tribromochloromethane 1A1C3v
1836 CF2I2 difluorodiiodomethane   
1837 CBr4 Carbon tetrabromide 1A1Td
1838 CCl2I2 dichlorodiiodomethane   
1839 SiBr4 Silicon tetrabromide 1A1Td
1840 GeBr4 Germanium tetrabromide   
1841 CI4 tetraiodomethane   
1842 SiI4 silicon tetraiodide   
1843 ClOF3 Chlorine trifluoride oxide 1A'Cs
1844 SF4 Sulfur tetrafluoride 1A1C2v
1845 SeF4 Selenium tetrafluoride   
1846 SCl4 Sulfur tetrachloride   
1847 C2HF3 Trifluoroethylene 1A'Cs
1848 C2HF3+ Trifluoroethylene cation 2A"Cs
1849 CHClCCl2 Trichloroethylene 1A'Cs
1850 HClO4 perchloric acid 1ACs
1851 HSO3F Fluorosulfonic acid 1AC1
1852 CF3OH trifluoromethanol 1A'Cs
1853 CH2ClCCCl 1,3-dichloropropyne   
1854 CHCl2CCH 3,3-dichloropropyne   
1855 CHCl2CHO dichloroacetaldehyde 1AC1
1856 CHCl2CHO dichloroacetaldehyde   
1857 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1858 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1859 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1860 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1861 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1862 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1863 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1864 SiCl3CH3 methyltrichlorosilane 1A1C3v
1865 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1866 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1867 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1868 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1869 CH2FCH2CH2F 1,3-difluoropropane   
1870 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1871 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1872 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1873 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1874 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1875 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1876 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1877 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1878 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1879 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1880 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1881 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1882 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1883 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1884 XeF4 Xenon tetrafluoride   
1885 C2H2N2O Furazan   
1886 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1887 NH3BF3 Amminetrifluoroboron 1A1C3v
1888 C6H2 hexatriyne 1ΣgD∞h
1889 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1890 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1891 C6H4 Benzyne 1A1C2v
1892 C6H5 phenyl 2A1C2v
1893 C6H5- phenyl anion 1A1C2v
1894 C6H6 Prismane   
1895 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1896 C6H6 2,4-Hexadiyne 1A1'D3h
1897 C6H6 Benzene 1A1gD6h
1898 C6H6 Benzvalene 1A1C2v
1899 C6H6 Dewar Benzene   
1900 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1901 C6H6 Trimethylenecycopropane 1A'D3h
1902 C6H7+ benzene, protonated 1A1C2v
1903 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1904 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1905 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1906 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1907 C6H8 1,4-Cyclohexadiene 1AgC2v
1908 C6H8 3-Methylenecyclopentene 1AC1
1909 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1910 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1911 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1912 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1913 C6H10 1,4-Hexadiene, (E)- 1AC1
1914 C6H10 1,4-Hexadiene, (Z)- 1AC1
1915 C6H10 1,5-Hexadiene 1AgC2
1916 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1917 C6H10 1-Hexyne 1A'Cs
1918 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1919 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1920 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1921 C6H10 2-Hexyne 1A'C1
1922 C6H10 3-Hexyne 1A1C2v
1923 C6H10 cyclohexene 1AC2
1924 C6H10 Cyclopentene, 1-methyl- 1AC1
1925 C6H10 Cyclopentene, 3-methyl- 1AC1
1926 C6H10 Cyclopentene, 4-methyl- 1AC1
1927 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1928 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1929 C6H12 (E)-2-Hexene 1AC1
1930 C6H12 (E)-3-methylpent-2-ene 1AC1
1931 C6H12 (E)-hex-3-ene 1AGCi
1932 C6H12 (Z)-3-methylpent-2-ene 1AC1
1933 C6H12 (Z)-hex-2-ene 1AC1
1934 C6H12 (Z)-hex-3-ene 1AC2
1935 C6H12 2,3-dimethylbut-1-ene 1A'C2
1936 C6H12 Cyclohexane 1A1gChair
1937 C6H12 Cyclohexane 1Atwist boat
1938 C6H12 Cyclopentane, methyl- 1AC1
1939 C6H12 Ethylcyclobutane 1AC1
1940 C6H12 hex-1-ene 1A'Cs
1941 C6H14 Butane, 2,2-dimethyl- 1A'C1
1942 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1943 C6H14 Hexane 1AgC2h
1944 C6H14 Pentane, 2-methyl- 1AC1
1945 C6H14 Pentane, 3-methyl- 1A'Cs
1946 C4N2 2-Butynedinitrile 1ΣgD∞h
1947 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1948 C4H2N2 Fumaronitrile 1AgC2h
1949 C2H2N4 sym-tetrazine 1AgD2h
1950 C3H3N3 1,3,5-Triazine 1A1'D3h
1951 CH3N5 5-Aminotetrazole 1AC1
1952 C4H4N2 1,3-Diazine 1A1C2v
1953 C4H4N2 Pyrazine 1AgD2h
1954 C4H4N2 Pyridazine 1A1C2v
1955 C4H4N2 Succinonitrile 1AgC2h
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 1A'Cs
2002 C5H6O 3-Methylfuran 1A'Cs
2003 C5H6O Pentadienal   
2004 C5H6S Thiophene, 2-methyl- 1A'Cs
2005 C5H6S Thiophene, 3-methyl- 1A'Cs
2006 C4H6O2 γ–Butyrolactone 1AC1
2007 C4H6O2 2,3-Butanedione 1AgC2h
2008 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2009 C4H6O2 Crotonic Acid 1A'Cs
2010 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
2011 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
2012 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
2013 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
2014 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2015 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2016 C4H6OS Vinyl sulfoxide 1A'Cs
2017 CH6N4S Carbonothioic dihydrazide 1AC2
2018 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2019 C2H6N2O2 Dimethylnitroamine 1AC1
2020 C3H6O3 1,3,5-Trioxane 1A1C1
2021 C3H6S3 1,3,5-Trithiane 1A1C3v
2022 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2023 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2024 C4H7NO 2-Pyrrolidinone 1AC1
2025 C4H7NO Ethoxyacetonitrile 1A'Cs
2026 C4H7NO Methacrylamide 1AC1
2027 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2028 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
2029 C3H7ONO Propyl nitrite 1A'Cs
2030 C3H7ONO Propyl nitrite 1AC1
2031 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2032 CH3CH(NH2)COOH Alanine 1AC1
2033 CH3NHCH2COOH Sarcosine 1AC1
2034 NH2CH2CH2COOH β–alanine 1AC1
2035 NH2COOC2H5 Urethane 1AC1
2036 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2037 C5H8O Cyclopentanone 1AC2
2038 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2039 C5H8O Methyl cyclopropyl ketone 1A'Cs
2040 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2041 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2042 NH2CONHC2H5 Urea, ethyl- 1AC1
2043 C4H8O2 1,3-Dioxane 1A'Cs
2044 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2045 C4H8O2 1,4-Dioxane 1AgC2h
2046 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2047 C4H8O2 Ethyl acetate 1A'Cs
2048 C4H8OS s-Ethyl thioacetate 1AC1
2049 C3H8O3 1,2,3-Propanetriol 1AC1
2050 C3H8O2S (Methylsulfonyl)ethane 1AC1
2051 C4H9NO Butanamide 1AC1
2052 C4H9NO Propanamide, 2-methyl- 1AC1
2053 C5H10O 2-Butanone, 3-methyl- 1AC1
2054 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2055 C5H10O 2-methylbutyraldehyde 1AC1
2056 C5H10O 3-Pentanone 1A1C2v
2057 C5H10O Cyclopentanol 1AC1
2058 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2059 C5H10O Pentanal 1A'C1
2060 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2061 C5H10S 3-Ethylthio-1-propene 1A'C1
2062 C5H10S Cyclopentanethiol 1AC1
2063 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2064 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2065 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2066 C4H10O2 1,3-Butanediol 1AC1
2067 C4H10O2 1,4-Butanediol 1AgC2h
2068 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2069 C4H10OS Diethyl sulfoxide 1AC1
2070 C4H10S2 1,4-Butanedithiol 1AgC2h
2071 C4H11NO Diethylhydroxylamine 1A'Cs
2072 C5H12O 1-Butanol, 2-methyl- 1AC1
2073 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2074 C5H12O 1-Pentanol 1A'Cs
2075 C5H12O 2-Butanol, 3-methyl- 1AC1
2076 C5H12O 2-Pentanol 1AC1
2077 C5H12O 3-Pentanol 1AC1
2078 C5H12O Butane, 1-methoxy- 1A'Cs
2079 C5H12O Propane, 1-ethoxy- 1A'Cs
2080 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2081 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2082 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2083 C5H12S 1-Pentanethiol 1A'C1
2084 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2085 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2086 C5H12S Butane, 1-(methylthio)- 1A'Cs
2087 C5H12S Ethyl propyl sulfide 1A'Cs
2088 C5H12S Propane, 2-(ethylthio)- 1A'C1
2089 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2090 C4F2 difluorobutadiyne   
2091 ClCOClCO Oxalyl chloride 1AGC2h
2092 CF3CN Acetonitrile, trifluoro- 1A1C3v
2093 B2F4 Diboron tetrafluoride 1A1D2d
2094 B2Cl4 Diboron tetrachloride 1A1D2
2095 C2F4 Tetrafluoroethylene 1AgD2h
2096 C2ClF3 Ethene, chlorotrifluoro-   
2097 CF2CCl2 difluorodichloroethylene 1A1C2v
2098 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2099 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2100 C2Cl4 Tetrachloroethylene 1AgD2h
2101 C2Br4 tetrabromoethene   
2102 CF3OF Trifluoromethylhypofluorite 1A'Cs
2103 SiF5- silicon pentafluoride anion   
2104 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2105 PF5 Phosphorus pentafluoride 1A1'D3h
2106 AsF5 Arsenic pentafluoride 1A1'D3h
2107 PCl5 Phosphorus pentachloride 1A1'C4v
2108 SF5 Sulfur pentafluoride 2A1C4v
2109 SF5+ pentafluoro sulfur cation 1A1'D3h
2110 BrF5 bromine pentafluoride 1A1C4v
2111 ClF5 chlorinepentafluoride 1A1C4v
2112 ClF5 chlorinepentafluoride 1A1'D3h
2113 IF5 pentafluoroiodine   
2114 CF3CHO trifluoroacetaldehyde 1A'Cs
2115 CCl3CHO trichloroacetaldehyde 1A'Cs
2116 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2117 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2118 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2119 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2120 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2121 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2122 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2123 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2124 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2125 CF3COOH trifluoroacetic acid 1A'Cs
2126 C4H3ClO Furan, 2-chloro 1A'Cs
2127 C4H3ClO Furan,3-chloro 1A'Cs
2128 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2129 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2130 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2131 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2132 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2133 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2134 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2135 C5H11Cl Pentane, 1-chloro- 1A'Cs
2136 C4H8O2 Butanoic acid 1AC1
2137 C6H5CH2 benzyl radical 2B1Cs
2138 C7H7 cycloheptatrienyl radical 2A2C2v
2139 C7H7+ cycloheptatrienyl cation 1A1'D7h
2140 C7H8 Norbornadiene 1A1C2v
2141 C7H12 Norbornane 1A1C2v
2142 C7H14 cycloheptane 1AC2
2143 C7H16 2-methylhexane 1AC1
2144 C7H16 3-methylhexane 1AC1
2145 C7H16 heptane 1A1C2v
2146 CH(CN)3 tricyanomethane   
2147 HN=C=C(CN)2 Dicyanoketenimine   
2148 C6H5NH2 aniline 1A'Cs
2149 C6H13N cyclohexanamine 1AC1
2150 C6H15N triethylamine 1AC3
2151 C4H2O3 Maleic Anhydride 1A1C2v
2152 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2153 C5H4O2 furfural 1A'OCCO cis
2154 C5H4O2 furfural 1A'OCCO trans
2155 C5H5NO 2(1H)-Pyridinone 1A'Cs
2156 C5H5NO 2(3H)-Pyridinone 1ACs
2157 C5H5NO 2(5H)-Pyridinone 1A'Cs
2158 C5H5NO 2-Pyridinol 1A'Cs
2159 C5H5NO 3(2H)-Pyridinone 1A'Cs
2160 C5H5NO 3(4H)-Pyridinone 1A'C1
2161 C5H5NO 3(6H)-Pyridinone 1A'Cs
2162 C5H5NO 3-Pyridinol 1A'Cs
2163 C5H5NO 4(1H)-Pryidinone 1A'Cs
2164 C5H5NO 4(3H)-Pryidinone 1A'Cs
2165 C5H5NO 4-Pyridinol 1A'Cs
2166 C6H5OH phenol 1A'Cs
2167 C6H6O 2,4-Cyclohexadienone 1ACs
2168 C6H6O 2,5-Cyclohexadienone 1A1C2v
2169 HO2CCHNH2CH2OH Serine 1AC1
2170 C5H8O2 Acetylacetone 1AC2
2171 C7H10 Norbornene   
2172 C6H10O cyclohexanone 1A'Cs
2173 C6H12O Oxepane   
2174 C3H7OC3H7 di-n-propyl ether 1A1C2v
2175 C3H7OC3H7 di-n-propyl ether 1AC2
2176 F2CCCF2 tetrafluoroallene   
2177 CF3COO- trifluoro acetate anion 1A'Cs
2178 CF3COF trifluoroacetyl fluoride 1A'Cs
2179 PF6 Hexafluorophosphate neutral 2B2C2v
2180 PF6- Hexafluorophosphate ion 1A1GOh
2181 SF6 Sulfur Hexafluoride 1A1GOh
2182 SeF6 Selenium hexafluoride 1A1GOh
2183 SF5Cl sulfur chloropentafluoride 1A1C4v
2184 CF3CHF2 pentafluoroethane 1A'Cs
2185 C6H5F Fluorobenzene 1A1C2v
2186 C6H5Cl chlorobenzene 1A1C2v
2187 C6H5Br bromobenzene 1A1C2v
2188 C8H6 Calicene 1A1C2v
2189 C6H5CCH phenylacetylene 1A1C2v
2190 C8H6 benzocyclobutadiene 1A1C2v
2191 C8H6 Pentalene 1AgC2h
2192 C6H5CHCH2 Styrene 1A'Cs
2193 C8H8 cubane 1A1GOh
2194 C8H8 cyclooctatetraene 1A1D2d
2195 C6H5CH2CH3 Ethylbenzene 1A'Cs
2196 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2197 C8H14 Bicyclo[2.2.2]octane 1A1D3
2198 C8H16 cyclooctane 1A1D4d
2199 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2200 C8H18 Octane 1AGC2h
2201 C6H5CN phenyl cyanide 1A1C2v
2202 C6H12N2 Triethylenediamine 1A1'D3h
2203 C6H12N2 Triethylenediamine 1A1D3
2204 S4N4 Tetrasulfur tetranitride   
2205 S8 Octasulfur 1A1D4d
2206 C6H4O2 parabenzoquinone 1AgD2h
2207 C6H5CHO benzaldehyde 1A'Cs
2208 C6H5OCH3 Anisole 1A'Cs
2209 C5H9NO2 Proline 1AC1
2210 C6H12O2 Methyl pivalate 1AC1
2211 C6H12O2 Hexanoic acid 1A1Cs
2212 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2213 C4F4 tetrafluorcyclobutadiene 1AGC2h
2214 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2215 CF3CF2Cl pentafluorochloroethane 1A'Cs
2216 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2217 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2218 C2F6 hexafluoroethane 1A1gD3d
2219 C2Cl6 hexachloroethane 1A1gD3d
2220 C6H4F2 orthodifluorobenzene 1A1C2v
2221 C6H4F2 1,4-difluorobenzene 1AgD2h
2222 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2223 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2224 C6H4Cl2 1,4-dichlorobenzene   
2225 C6H5NO nitrosobenzene 1A'Cs
2226 C9H8 Indene 1A'Cs
2227 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2228 C9H12 n-propyl benzene 1A'Cs
2229 C9H20 Nonane 1A1C2v
2230 C(CN)4 tetracyanomethane 1A1Td
2231 C5H4N4 purine 1ACs
2232 C8H7N Indole 1A'Cs
2233 C3H3N3O3 cyanuric acid 1A1'D3h
2234 C6H5NO2 Nitrobenzene 1A1C2v
2235 C6H5COOH benzoic acid 1A'Cs
2236 CH3COC6H5 acetophenone 1AC1
2237 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2238 C3F6 hexafluoropropene   
2239 C6H3F3 Benzene trifluoride 123 1A1C2v
2240 C8H18O 1-Octanol   
2241 C10H8 Azulene 1A1C2v
2242 C10H8 naphthalene 1AgD2h
2243 C10H10 bullvalene   
2244 C10H16 adamantane 1A1Td
2245 C6N4 Tetracyanoethylene 1AGD2h
2246 C10H22 Decane 1AGC2h
2247 C4F6 perfluorobutadiene 1AgC2h
2248 C4F6 perfluorobutadiene 1AC2
2249 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2250 C3F8 perfluoropropane 1A1C2v
2251 B12H12-- Dodecahydrododecaborate(2-)   
2252 C12H8 biphenylene 1AgD2h
2253 C12H10 biphenyl 1AD2
2254 C12H10 Heptalene 1AC2
2255 C6H12O6 Inositol 1A1GD3d
2256 C6F6 hexafluorobenzene 1A1GD6h
2257 S2F10 disulphur decafluoride   
2258 C13H10 Fluorene   
2259 C14H10 Anthracene 1AgD2h
2260 C14H14 Bibenzyl 1AC2
2261 C12H10N2 azobenzene 1AGC2h
2262 C6H5COC6H5 benzophenone 1AC2
2263 C16H10 Pyrene 1AgD2h
2264 C19H16 Triphenylmethane 1AC3
2265 C24H12 Coronene 1A1GD6h
2266 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Cr Chromium atom cr  
9 Mn Manganese atom mn  
10 HI+ Hydrogen iodide cation hi+  
11 H2I+ Iodonium h2i+  
12 Fe Iron atom fe  
13 Co Cobalt atom cobalt  
14 Ni Nickel atom ni  
15 SiP+ Silicon monophosphide cation sip+  
16 TiN Titanium mononitride tin  
17 SbN Antimony nitride sbn  
18 SeS+ selenium monosulfide cation ses+  
19 KI Potassium Iodide ki  
20 ZnF- Zinc monofluoride anion znf-  
21 ZnF+ Zinc monofluoride cation znf+  
22 SbF Antimony monofluoride sbf  
23 SbCl Antimony monochloride sbcl  
24 FHF Hydrogen difluoride fhf  
25 CuCN Copper cyanide cucn  
26 HCNN diazomethyl radical hcnn  
27 NH2BHNH2 diaminoborane nh2bhnh2  
28 NH2CH2NH3+ diaminoethane, protonated pdam  
29 CS2H+ Carbon disulfide, protonated cs2h+  
30 HNNO nitrosoazane hnno  
31 HNO2+ nitrous acid cation hno2+  
32 CH3CO- Acetyl anion ch3co-  
33 NH3CHO+ Formamide, N-Protonated nh3cho+  
34 CH2BrI bromoiodomethane ch2bri  
35 CH2CHF+ fluoroethene cation ch2chf+  
36 CH3SiFH2 fluoromethylsilane ch3sifh2  
37 B(CH3)3 trimethylborane bme3  
38 SiH(CH3)3 trimethylsilane trimsi  
39 C3H7N Azetidine azet  
40 Li2O2 dilithium dioxide li2o2  
41 C2H2CO cyclopropenone c2h2co  
42 HCCCHO 2-propynal hcccho  
43 C2H2O2+ Ethanedial cation c2h2o2+  
44 H2CS3 thiocarbonic acid h2cs3  
45 NH2CONH2+ Urea cation urea+  
46 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
47 CH3COHCH3+ acetone, protonated acetoneh+  
48 Na2F2 Sodium Fluoride Dimer na2f2  
49 AlBr3 Aluminum Bromide albr3  
50 ClO3 Chlorine trioxide clo3  
51 BrO3- Bromate anion bro3-  
52 AsBr3 Arsenic tribromide asbr3  
53 CHCl2I dichloroiodomethane chcl2i  
54 CHI3 Iodoform chi3  
55 C2H2Br2 1,1-dibromoethene c2h2br2  
56 CH2FCHO Fluoroacetaldehyde ch2fcho  
57 CH2CFCH3 2-fluoropropene 2fpro  
58 C3H9O+ trimethyl oxonium cation c3h9o+  
59 C5H7 1,3-pentadienyl radical pdyl  
60 C5H8 1,3-Butadiene, 2-methyl- c78795  
61 CH3CCCH2CH3 2-Pentyne 2pentyne  
62 C2H3N3 1H-1,2,4-Triazole c288880  
63 C4H5N 2H-pyrrole pyrrole2  
64 C4H5N 3H-pyrrole pyrrole3  
65 CH2CHCH2CN Allylcyanide ch2chch2cn  
66 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
67 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
68 CH3C(O)OO acetyl peroxy radical ch3coo2  
69 C4H4O+ Furan cation furan+  
70 C4H8O Furan, tetrahydro- thf  
71 C4H10O+ 1-Butanol cation butanol1+  
72 CCl4+ Carbon tetrachloride cation ccl4+  
73 CF3I trifluoroiodomethane cf3i  
74 CBr3I tribromoiododmethane cbr3i  
75 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
76 CHClCCHCl 1,3-dichloroallene chclcchcl  
77 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
78 NH3BCl3 Amminetrichloroboron nh3bcl3  
79 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
80 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
81 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
82 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
83 C4H9F 1-fluorobutane butaf1  
84 CH3CHFCH2CH3 2-fluorobutane butaf2  
85 C6H6 3,4-Dimethylenecyclobutene cb34m  
86 C6H6+ Benzene cation c6h6+  
87 C6H8 1,3-Cyclohexadiene cyhexadiene13  
88 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
89 C6H12 2,3-dimethyl-but-2-ene tmeet  
90 C6H12 3-methylenepentane c760214  
91 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
92 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
93 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
94 C5H5N E-2,4-pentadienenitrile bdcn  
95 Li2CO3 Lithium Carbonate li2co3  
96 C4H4O2 2(5H)-Furanone furanone  
97 C5H10O 2-Pentanone mpk  
98 C5H12S 2-Butanethiol, 2-methyl- c1679090  
99 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
100 C2F4+ Tetrafluoroethylene cation c2f4+  
101 C2FCl3 fluorotrichloroethene c2fcl3  
102 SbCl5 Antimony pentachloride sbcl5  
103 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
104 C7H8 cycloheptatriene cht  
105 C7H8 Quadricyclane qucy  
106 C6H7N 2-Methylpyridine mp  
107 N2O5 Dinitrogen pentoxide n2o5  
108 C6H5SH Benzenethiol phsh  
109 C4H8O2S Sulfolane sulfolane  
110 CH(C2H3)3 trivinyl methane tvm  
111 C6H12O hexanal c6h12o  
112 CF3COCl trifluoroacetyl chloride cf3cocl  
113 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
114 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
115 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
116 CCl3CHCl2 pentachloroethane ccl3chcl2  
117 CH3C6H4CH3 meta-xylene mxylene  
118 CH3C6H4CH3 paraxylene pxylene  
119 C4O4-- squarate dianion c4o4--  
120 C4H4N2O2 Uracil uracil  
121 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
122 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
123 IF7 Iodine heptafluoride if7  
124 C6H4F2 metadifluorobenzene mdfb  
125 Fe(CO)5 Iron pentacarbonyl ipc  
126 Fe(C5H5)2 ferrocene fecp2  
127 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
128 C12H8 Acenaphthylene acenaph  
129 C14H10 Phenanthrene phenanthrene  
130 C18H12 Tetracene tetracene