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List of which calculations are completed at B2PLYP=FULLultrafine /aug-cc-pVTZ

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 D2 Deuterium diatomic 1ΣgD∞h
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 HD Deuterium hydride 1ΣgD∞h
8 H3+ hydrogen trimer cation 1A1'D3h
9 He Helium atom 1SKh
10 He+ Helium atom cation 2SKh
11 HeH Helium hydride 2ΣC∞v
12 HeH+ Helium hydride cation 1ΣC∞v
13 He2+ helium diatomic cation 2ΣuD∞h
14 Li- Lithium atom anion 1SKh
15 LiH Lithium Hydride 1ΣC∞v
16 LiH- lithium hydride anion 2ΣC∞v
17 LiH+ lithium hydride cation 2ΣC∞v
18 NaH sodium hydride 1ΣC∞v
19 NaH- sodium hydride anion 2ΣC∞v
20 NaH+ sodium hydride cation 2ΣC∞v
21 CuH Copper monohydride 1ΣC∞v
22 BeH beryllium monohydride 2ΣC∞v
23 BeH- berylium monohydride anion 1ΣC∞v
24 BeH+ beryllium monohydride cation 1ΣC∞v
25 MgH magnesium monohydride 2ΣC∞v
26 MgH- magnesium monohydride anion 1ΣC∞v
27 MgH+ magnesium monohydride cation 1ΣC∞v
28 TiH Titanium monohydride 4ΦC∞v
29 ZnH Zinc monohydride 2ΣC∞v
30 ZnH+ Zinc, protonated   
31 BeH2 beryllium dihydride 1ΣgD∞h
32 BeH2+ Beryllium dihydride cation 2ΣC∞v
33 BeH2+ Beryllium dihydride cation 2ΣuD∞h
34 BeH2+ Beryllium dihydride cation   
35 MgH2 magnesium dihydride 1ΣgD∞h
36 ZnH2 Zinc hydride 1ΣgD∞h
37 Al- Aluminum atom anion 3PKh
38 Al+ Aluminum atom cation 1SKh
39 Ga Gallium atom 2P 
40 Ga- Gallium atom anion 3POh
41 Ga+ Gallium atom cation 1S 
42 BH Boron monohydride 1ΣC∞v
43 BH Boron monohydride 3ΠC∞v
44 BH- boron monohydride anion 2ΠC∞v
45 BH- boron monohydride anion 4ΣC∞v
46 BH+ boron monohydride cation 2ΣC∞v
47 AlH aluminum monohydride 1ΣC∞v
48 AlH- aluminum monohydride anion 2ΠC∞v
49 AlH+ aluminum monohydride cation 2ΣC∞v
50 ScH Scandium monohydride 1ΣC∞v
51 ScH+ Scandium monohydride cation 2ΣC∞v
52 GaH Gallium monohydride 1ΣC∞v
53 GaH+ Gallium monohydride cation 2ΣC∞v
54 BH2 boron dihydride 2A1C2v
55 BH2- boron dihydride anion 3B1C2v
56 BH2- boron dihydride anion 1A1C2v
57 BH2+ Boron dihydride cation 1ΣgD∞h
58 AlH2 aluminum dihydride 2A1C2v
59 AlH2- aluminum dihydride anion 1A1C2v
60 AlH2+ aluminum dihydride cation 1ΣgD∞h
61 BH3 boron trihydride 1A1'D3h
62 BH3- boron trihydride anion 2A2"D3h
63 BH3+ boron trihydride cation 2E'D3h
64 BH3+ boron trihydride cation 2B2C2v
65 BH3+ boron trihydride cation  C2v
66 AlH3 aluminum trihydride 1A1'D3h
67 AlH3- aluminum trihydride anion 2A2"D3h
68 AlH3- aluminum trihydride anion  C3v
69 AlH3+ aluminum trihydride cation 2ED3h
70 ScH3 Scandium trihydride 1A1'D3h
71 ScH3 Scandium trihydride 1A1C3v
72 GaH3 Gallium trihydride 1A1'D3h
73 BH4 borohydride 2B2C2v
74 BH4- borohydride anion 1A1Td
75 AlH4- Aluminum tetrahydride anion 1A1Td
76 C Carbon atom 3P0Kh
77 Si- Silicon atom anion 4SKh
78 Ge Germanium atom 3PKh
79 Ge- Germanium anion 4SKh
80 Ge+ Germanium cation 2PKh
81 CH Methylidyne 2Π1/2C∞v
82 CH Methylidyne 4Σ-C∞v
83 CH- methylidyne anion 3ΣC∞v
84 CH+ Methylidyne cation 1ΣC∞v
85 SiH Silylidyne 2ΠC∞v
86 SiH- silicon monohydride anion 3ΣC∞v
87 SiH+ silicon monohydride cation 1ΣC∞v
88 GeH germylidene 2ΠC∞v
89 GeH+ Germaniun monohyrdide cation 1ΣC∞v
90 CH2 Methylene 3B1C2v
91 CH2 Methylene 3ΣGD∞h
92 CH2 Methylene 1A1C2v
93 CH2- methylene anion 2B1C2v
94 CH2+ methylene cation 2A1C2v
95 CH2+ methylene cation 2ΠD∞h
96 SiH2 silicon dihydride 1A1C2v
97 SiH2 silicon dihydride 3B1C2v
98 SiH2- silicon dihydride anion 2B1C2v
99 SiH2+ silicon dihydride cation 2A1C2v
100 GeH2 germylene 1A1C2v
101 GeH2- germylene anion 2B1C2v
102 CH3 Methyl radical 2A1D3h
103 CH3- methyl anion 1A1C3v
104 CH3+ methyl cation 1A1'D3h
105 SiH3 Silyl radical 2A1C3v
106 SiH3- Silyl anion 1A1C3v
107 SiH3+ Silyl cation 1A1'D3h
108 GeH3 Germyl radical 2A1C3v
109 GeH3+ germyl cation 1A1'D3h
110 CD4 methane-d4 1A1Td
111 CH2D2 methane-d2 1A1C2v
112 CH3D methane-d 1A1C3v
113 CH4 Methane 1A1Td
114 CH4- Methane anion 2A1Td
115 CH4- Methane anion 2A1C3v
116 CH4+ Methane cation 2B1C2v
117 CHD3 methane-d3 1A1C3v
118 SiH2D2 silane-d2   
119 SiH4 Silane 1A1Td
120 SiH4+ Silane cation 2B1C2v
121 GeH4 Germane 1A1Td
122 SiH5+ Silane, protonated   
123 N Nitrogen atom 4SKh
124 V+ Vanadium atom cation 5DKh
125 As Arsenic atomic 4SKh
126 As- Arsenic anion 3PKh
127 As+ Arsenic cation 3PKh
128 NH Imidogen 3Σ-C∞v
129 NH Imidogen 1Δ+C∞v
130 NH- Imidogen anion 2ΠC∞v
131 NH+ imidogen cation 2ΠC∞v
132 PH phosphorus monohydride 3Σ-C∞v
133 PH phosphorus monohydride 1ΔC∞v
134 PH- phosphorus monohydride anion 2ΠC∞v
135 PH+ phosphorus monohydride cation 2ΠC∞v
136 AsH Arsenic monohydride 3ΣC∞v
137 AsH Arsenic monohydride 1ΣC∞v
138 AsH+ Arsenic monohydride cation 2ΠC∞v
139 ND2 Amidogen-d2 2B1C2v
140 NH2 Amino radical 2B1C2v
141 NH2- amino anion 1A1C2v
142 NH2+ Amino cation 3B1C2v
143 NH2+ Amino cation 1A1C2v
144 PH2 Phosphino radical 2B1C2v
145 PH2- Phosphino anion 1A1C2v
146 PH2+ Phosphino cation 1A1C2v
147 AsH2 Arsenic dihydride 2A1C2v
148 AsH2+ Arsenic dihydride cation 1A1C2v
149 ND3 Ammonia-d3 1A1C3v
150 NH3 Ammonia 1A1C3v
151 NH3- Ammonia anion 2A1C3v
152 NH3+ ammonia cation 2A2"D3h
153 PH3 Phosphine 1A1C3v
154 PH3+ Phosphine cation 2A1C3v
155 AsH3 Arsine 1A1C3v
156 AsH3+ Arsine cation 2A1C3v
157 AsH4+ Arsonium   
158 NH4 Ammonium radical   
159 NH4+ ammonium cation 1A1Td
160 PH4 Phosphoranyl radical   
161 PH4+ phosphonium cation   
162 O Oxygen atom 3SKh
163 S Sulfur atom 3PKh
164 S Sulfur atom   
165 S- Sulfur atom anion 2PKh
166 S+ Sulfur atom cation 4SKh
167 Se Selenium atom 3PKh
168 Se- Selenium atom anion 2PKh
169 Se+ Selenium atom cation 4SKh
170 DO Hydroxyl-d 2ΠC∞v
171 OH Hydroxyl radical 2ΠC∞v
172 OH- hydroxide anion 1ΣC∞v
173 OH+ hydoxyl cation 3ΣC∞v
174 OH+ hydoxyl cation 3ΠC∞v
175 OH+ hydoxyl cation 1ΣC∞v
176 DS Mercapto-d 2ΠC∞v
177 HS Mercapto radical 2ΠC∞v
178 HS- mercapto anion 1ΣC∞v
179 HS+ sulfur monohydride cation 3ΣC∞v
180 HS+ sulfur monohydride cation 1ΠC∞v
181 CrH Chromium hydride 6ΣC∞v
182 CrH+ Chromium hydride cation 5ΣC∞v
183 HSe Selenium monohydride 2ΠC∞v
184 HSe- selenium monohydride anion 1ΣC∞v
185 HSe+ selenium monohydride cation 3ΣC∞v
186 HSe+ selenium monohydride cation 1ΣC∞v
187 D2O Deuterium oxide 1A1C2v
188 H2O Water 1A1C2v
189 H2O- water anion 2A1C2v
190 H2O- water anion 2A'Cs
191 H2O+ water cation 2B1C2v
192 HDO Water-d1 1A1C2v
193 D2S Hydrogen sulfide-d2 1A1C2v
194 H2S Hydrogen sulfide 1A1C2v
195 H2S- Hydrogen sulfide anion 2B2C2v
196 H2S- Hydrogen sulfide anion 2A'Cs
197 H2S+ Hydrogen sulfide cation 2B1C2v
198 H2Se Hydrogen selenide 1A1C2v
199 H2Se+ Hydrogen selenide cation 2B1C2v
200 H3O+ hydronium cation 1A1C3v
201 H3S+ Sulfonium cation 1A1C3v
202 H3Se+ Hydrogen Selenide, protonated 1A1C3v
203 F Fluorine atom 2PKh
204 F- Fluorine atom anion 1SKh
205 F+ Fluorine atom cation 3SKh
206 F+ Fluorine atom cation 1DKh
207 Cl Chlorine atom 2PKh
208 Cl- Chlorine atom anion 1SKh
209 Cl+ Chlorine atom cation 3PKh
210 Cl+ Chlorine atom cation 1DKh
211 Br Bromine atom 2PKh
212 Br- Bromine atom anion 1SKh
213 Br+ Bromine atom cation 3PKh
214 DF Hydrofluoric acid-d 1ΣC∞v
215 HF Hydrogen fluoride 1ΣC∞v
216 HF- hydrogen fluoride anion 2ΣC∞v
217 HF+ hydrogen fluoride cation 2ΠC∞v
218 DCl Hydrochloric acid-d 1ΣC∞v
219 HCl Hydrogen chloride 1ΣC∞v
220 HCl- hydrogen chloride anion 2ΣC∞v
221 HCl+ hydrogen chloride cation 2ΠC∞v
222 HBr hydrogen bromide 1ΣC∞v
223 HBr- hydrogen bromide anion 2ΣC∞v
224 HBr+ hydrogen bromide cation 2ΠC∞v
225 H2F+ dihydrogen fluoride cation 1A1C2v
226 H2Cl+ dihydrogen monochloride cation 1A1C2v
227 H2Br+ protonated hydrogen bromide 2A1C2v
228 Ne Neon atom 1SKh
229 Ne Neon atom   
230 Kr Krypton atom 1SKh
231 Kr+ Krypton cation 2PKh
232 HeLi+ Helium Lithium cation   
233 NeH neon hydrogen 2ΣC∞v
234 NeH+ neon hydrogen cation 1ΣC∞v
235 ArH+ Argon hydride cation 1ΣC∞v
236 KrH+ Protonated Krypton 1ΣC∞v
237 H2Ar H2 Ar dimer 1ΣC∞v
238 Ni Nickel atom 3FKh
239 Li2 Lithium diatomic 1ΣgD∞v
240 Li2 Lithium diatomic 3ΣuD∞v
241 Li2- lithium diatomic anion 2ΣuD∞h
242 Li2+ lithium diatomic cation 2ΣgD∞h
243 NaLi lithium sodium 1ΣC∞v
244 NaLi- lithium sodium anion 2ΣC∞v
245 NaLi+ lithium sodium cation 2ΣC∞v
246 Na2 Sodium diatomic 1ΣgD∞h
247 Na2- sodium diatomic anion 2ΣuD∞h
248 Na2+ sodium diatomic cation 2ΣgD∞h
249 Cu2 Copper diatomic 1ΣgD∞h
250 LiBe Lithium Beryllium 2ΣC∞v
251 LiMg Lithium magnesium 2ΣC∞v
252 NaBe Sodium Beryllium 2ΣC∞v
253 NaMg Sodium Magnesium 2ΣC∞v
254 Be2 Beryllium diatomic 1ΣgD∞h
255 Be2 Beryllium diatomic 3ΠgD∞h
256 Be2- Beryllium diatomic anion 2ΠuD∞h
257 Be2+ Beryllium diatomic cation 2ΣuD∞h
258 BeMg Beryllium Magnesium 1ΣC∞v
259 Mg2 Magnesium diatomic 1ΣgD∞h
260 Mg2- magnesium diatomic anion 2ΠUD∞h
261 Mg2+ magnesium diatomic cation 2ΣuD∞h
262 LiB Lithium boride 3ΠC∞v
263 LiAl Lithium Aluminum   
264 NaAl Sodium aluminum 1ΣC∞v
265 BeB Beryllium monoboride 2ΠC∞v
266 B2 Boron diatomic 3ΣgD∞h
267 B2 Boron diatomic 1ΣgD∞h
268 B2 Boron diatomic 5ΣuD∞h
269 B2- Boron diatomic anion 4ΣgD∞h
270 B2+ Boron diatomic cation 2ΠD∞h
271 BAl Boron Aluminum 3ΣC∞v
272 Al2 Aluminum diatomic 3ΣgD∞h
273 Al2 Aluminum diatomic 1ΣgD∞h
274 Al2 Aluminum diatomic 5ΣuD∞h
275 Al2- aluminum diatomic anion 4ΣgD∞h
276 Al2+ aluminum diatomic cation 2ΣgD∞h
277 BGa Boron Gallium 3ΣC∞v
278 AlGa Aluminum Gallium 3ΣC∞v
279 AlGa Aluminum Gallium 1ΣC∞v
280 Ga2 Gallium diatomic 3Piu 
281 HBBH Diborane(2) 3ΣGD∞h
282 LiBH4 Lithium borohydride 1A1C3v
283 B2H4 Diborane(4) D2d 1A1D2d
284 HBHHBH Diborane(4) C2V 1A1C2v
285 B2H6 Diborane 1AgD2h
286 B2H6+ Diborane cation   
287 Al2H6 dialane 1AGD2h
288 Ga2H6 digallane 1AGD2h
289 LiC Lithium Carbide 4ΣC∞v
290 BeC Beryllium Carbide 3Σ-C∞v
291 BeC Beryllium Carbide   
292 BC boron monocarbide 4Σ-C∞v
293 BC boron monocarbide 2ΠC∞v
294 BC- boron monocarbide anion 3ΠuC∞v
295 BC- boron monocarbide anion 1Σg+C∞v
296 BC+ boron monocarbide cation 3ΣC∞v
297 BC+ boron monocarbide cation 1ΣC∞v
298 AlC Aluminum carbide 4ΣC∞v
299 BSi Boron silicide 4ΣC∞v
300 BSi Boron silicide 2ΣC∞v
301 C2 Carbon diatomic 1Σg+D∞h
302 C2 Carbon diatomic 3ΠuD∞h
303 C2- carbon diatomic anion 2ΣgD∞h
304 C2+ carbon diatomic cation 4ΣgD∞h
305 C2+ carbon diatomic cation 2ΠD∞h
306 SiC silicon monocarbide 3ΣC∞v
307 SiC silicon monocarbide 1ΣC∞v
308 SiC- silicon monocarbide anion 2ΣgC∞v
309 SiC+ silicon monocarbide cation 2ΠC∞v
310 Si2 Silicon diatomic 3ΣgD∞h
311 Si2 Silicon diatomic 1ΣgD∞h
312 Si2- silcon diatomic anion 2ΣgD∞h
313 Si2+ silcon diatomic cation 2ΠD∞h
314 GeC Germanium monocarbide 1ΣC∞v
315 GeC Germanium monocarbide   
316 SiGe Silicon Germanium   
317 SiGe Silicon Germanium   
318 Ge2 Germanium diatomic 3ΣgD∞h
319 Ge2 Germanium diatomic 1ΣGD∞h
320 C2H Ethynyl radical 2ΣC∞v
321 C2H Ethynyl radical   
322 C2H- Ethynyl anion 1ΣC∞v
323 C2H+ Ethynyl cation 3ΠC∞v
324 C2H+ Ethynyl cation 1A'Cs
325 C2H+ Ethynyl cation 1ΣC∞v
326 ZnCH2 Zinc methylene 3B1C2v
327 ZnCH2 Zinc methylene 1A1C2v
328 ZnCH2 Zinc methylene 1A'Cs
329 C2H2 Acetylene 1ΣgD∞h
330 C2H2+ acetylene cation 2ΠuD∞h
331 C2H2+ acetylene cation   
332 CCH2 vinylidene 1A1C2v
333 CCH2 vinylidene 3B2C2v
334 H2CC- vinylidene anion   
335 HCCH- acetylene anion   
336 HCCH- acetylene anion   
337 Si2H2 disilyne   
338 Si2H2 disilyne   
339 Si2H2 disilyne   
340 CH3Li methyl lithium 1A1C3v
341 CuCH3 monomethyl copper 1A1C3v
342 ZnCH3 Zinc monomethyl 2A1C3v
343 CH2BH methyleneborane 1A1C2v
344 C2H3 vinyl 2A'Cs
345 C2H3- vinyl anion 1A'Cs
346 C2H3+ vinyl cation 1A1C2V bridging H
347 C2H3+ vinyl cation 1A1C2V HCCH2
348 C2H4 Ethylene 1AgD2h
349 C2H4 Ethylene   
350 C2H4- Ethylene anion 2B2gD2h
351 C2H4+ Ethylene cation 2B3uD2h
352 C2H4+ Ethylene cation 2B3D2
353 CH3CH methylmethylene 3A"Cs
354 CH2SiH2 silaethylene 1A1C2v
355 Si2H4 Disilene   
356 Si2H4 Disilene   
357 Si2H4 Disilene   
358 CH3BH2 methylborane 1A'Cs
359 C2H5 Ethyl radical 2A'Cs
360 C2H5- Ethyl anion 1A'Cs
361 C2H5+ Ethyl cation 1A1C2v
362 C2H6 Ethane 1A1gD3d
363 C2H6 Ethane 1A1'D3h
364 C2H6+ ethane cation 2BgC2h
365 C2H6+ ethane cation 2A1gD3d
366 CH3SiH3 methyl silane 1A1C3
367 Si2H6 disilane 1EuD3d
368 GeH3CH3 methyl germane 1A1C3v
369 C2H7+ Ethane, protonated 1AC2
370 LiN Lithium Nitride 3ΣC∞v
371 LiN Lithium Nitride 1ΣC∞v
372 LiN+ Lithium Nitride cation 4ΣC∞v
373 LiN+ Lithium Nitride cation 2ΠC∞v
374 LiP Lithium monophosphide   
375 LiP Lithium monophosphide   
376 BeN Beryllium mononitride 4ΣC∞v
377 BeN Beryllium mononitride 2ΠC∞v
378 BeN- Beryllium mononitride anion 1ΣC∞v
379 BeN+ Beryllium mononitride cation 3ΣC∞v
380 BeN+ Beryllium mononitride cation 1ΣC∞v
381 MgN Magnesium Nitride   
382 MgN Magnesium Nitride   
383 BN- boron nitride anion 2ΣC∞v
384 AlN- aluminum mononitride anion 2ΣC∞v
385 AlN+ aluminum mononitride cation 2ΠC∞v
386 BP Boron monophosphide 3ΠC∞v
387 BP Boron monophosphide 1ΣC∞v
388 AlP Aluminum monophosphide 3ΣC∞v
389 GaN Gallium mononitride 3ΠC∞v
390 GaN Gallium mononitride 1ΣC∞v
391 GaP Gallium monophosphide 3ΣC∞v
392 GaP Gallium monophosphide 1ΣC∞v
393 GaAs Gallium arsenide 3Π 
394 GaAs Gallium arsenide 1Σ 
395 BN boron nitride 3ΠC∞v
396 BN boron nitride 1ΣC∞v
397 BN+ boron nitride cation 2ΠC∞v
398 AlN Aluminum nitride 3ΠiC∞v
399 AlN Aluminum nitride 1ΣC∞v
400 CN Cyano radical 2ΣC∞v
401 CN- cyanide anion 1ΣC∞v
402 CN+ Cyano cation 1ΣC∞v
403 CP Carbon monophosphide 2ΣC∞v
404 CP- carbon monophosphide anion 1ΣC∞v
405 CP+ carbon monophosphide cation 3ΣC∞v
406 CP+ carbon monophosphide cation 1ΣC∞v
407 SiN Silicon nitride 2ΣC∞v
408 SiN- silicon mononitride anion 1ΣC∞v
409 SiN+ silicon mononitride cation 3ΠC∞v
410 SiP Silicon monophosphide 2ΠC∞v
411 SiP- Silicon monophosphide anion 1ΣC∞v
412 SiP+ Silicon monophosphide cation 3ΣC∞v
413 SiP+ Silicon monophosphide cation 1ΣC∞v
414 TiN Titanium mononitride 2ΣC∞v
415 N2 Nitrogen diatomic 1ΣgD∞h
416 N2 Nitrogen diatomic   
417 N2- nitrogen diatomic anion 2ΠgD∞h
418 N2+ diatomic nitrogen cation 2ΣgD∞h
419 PN Phosphorus mononitride 1ΣC∞v
420 PN- phosphorus nitride anion 2ΠC∞v
421 PN+ phosphorus nitride cation 2ΠC∞v
422 P2 Phosphorus diatomic 1ΣgD∞h
423 P2- phosphorus diatomic anion 2ΠgD∞h
424 P2+ phosphorus diatomic cation 2ΠUD∞h
425 AsN Arsenic mononitride 1ΣC∞v
426 AsP Arsenic monophosphide 1ΣC∞v
427 As2 Arsenic diatomic 1ΣgD∞h
428 HNB hydrogen nitrogen boron 2ΣC∞v
429 HNC hydrogen isocyanide 1ΣC∞v
430 HCN Hydrogen cyanide 1ΣC∞v
431 HCN- Hydrogen cyanide anion 2A'Cs
432 HCN+ hydrogen cyanide cation 2ΠC∞v
433 HNC+ hydrogen isocyanide cation   
434 HCP Phosphaethyne 1ΣC∞v
435 HCP+ Phosphaethyne cation   
436 NNH Dinitrogen monohydride 2A'Cs
437 NNH+ Dinitrogen monohydride cation 1ΣC∞v
438 HPO Hydrogen phosphorus oxide 1A'Cs
439 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
440 LiNH2 lithium amide   
441 HBNH Boranimine 1ΣC∞v
442 CNH2 Aminomethylidyne radical 2B2C2v
443 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
444 H2CN Dihydrogen cyanide radical 2B2C2v
445 H2CN+ hydrocyanonium cation 1A1C2v
446 HCNH methyleneazane 2A'CS cis
447 HCNH methyleneazane 2A'CS trans
448 HCNH+ N-protonated HCN 1ΣC∞v
449 H2NN Isodiazene   
450 N2H2 (E)-diazene 1AgC2h
451 N2H2 (Z)-Diazene 1A1C2v
452 N2H2+ trans-diazene cation 2AGC2h
453 N2H2+ trans-diazene cation   
454 CH2NH Methanimine 1A'Cs
455 CH2NH+ Methanimine cation   
456 CHNH2 aminomethylene   
457 CHNH2+ Aminocarbene cation   
458 CH2PH Phosphaethene 1A'Cs
459 BH2NH2 Boranamine   
460 CH2NH2+ methyleneamine cation 1A1C2v
461 N2H4 Hydrazine 1AC2
462 N2H4+ hydrazine cation 2AGC2h
463 P2H4 Diphosphine 1AC2
464 CH3NH2 methyl amine 1A'Cs
465 CH3NH2+ methyl amine cation 2A'Cs
466 CH3PH2 Methyl phosphine 1A'Cs
467 SiH3NH2 Silane, amino   
468 N2H5+ protonated hydrazine 1A'Cs
469 BH3PH3 borane phosphine   
470 BH3NH3 borane ammonia 1A1C3v
471 CH3NH3 methyl ammonium radical 2A1C3v
472 CH3NH3+ protonated methylamine 1A1C3v
473 CH3PH3+ methyl phosphine, protonated 1A1C3v
474 N2H7+ ammonia ammonium dimer   
475 LiO lithium oxide 2ΣC∞v
476 LiO- lithium oxide anion 1ΣC∞v
477 LiO- lithium oxide anion 3ΣC∞v
478 LiO+ lithium oxide cation 3ΣC∞v
479 LiO+ lithium oxide cation 1ΣC∞v
480 LiS Lithium monosulfide 2ΠC∞v
481 LiS+ Lithium sulfide cation 3ΣC∞v
482 NaO sodium monoxide 2ΣC∞v
483 NaO- sodium oxide anion 1ΣC∞v
484 NaO+ sodium oxide cation 3ΣC∞v
485 NaS Sodium sulfide 2ΠC∞v
486 CuO Copper Monoxide 2ΠC∞v
487 LiSe Lithium monoselenide   
488 BeO beryllium oxide 1ΣC∞v
489 BeO- Beryllium monoxide anion 2ΣC∞v
490 BeO+ Beryllium monoxide cation 2ΠC∞v
491 BeS beryllium sulfide 1ΣC∞v
492 MgO magnesium oxide 1Σ+C∞v
493 MgO- magnesium oxide anion 2ΣC∞v
494 MgO+ magnesium oxide cation 2ΠC∞v
495 MgS magnesium sulfide 1ΣC∞v
496 MgS- magnesium sulfide anion 2ΣC∞v
497 MgS+ magnesium sulfide cation 2ΠC∞v
498 ZnO zinc monoxide 1ΣC∞v
499 ZnS Zinc sulfide 1Σ+C∞v
500 ZnS Zinc sulfide 3ΠC∞v
501 BeS- Beryllium monosulfide anion 2ΣC∞v
502 BeS+ Beryllium monosulfide cation 2ΠC∞v
503 BO boron monoxide 2ΣC∞v
504 BO- boron monoxide anion 1ΣC∞v
505 AlO Aluminum monoxide 2ΣC∞v
506 AlO- Aluminum monoxide anion 1ΣC∞v
507 AlO+ aluminum monoxide cation 1ΣC∞v
508 BS boron sulfide 2ΣC∞v
509 BS- boron monosulfide anion 1ΣC∞v
510 BS+ boron monosulfide cation 1ΣC∞v
511 AlS Aluminum sulfide 2ΣC∞v
512 AlS- aluminum monosulfide anion 1ΣC∞v
513 AlS+ aluminum monosulfide cation 1ΣC∞v
514 ScO Scandium monoxide 2ΣC∞v
515 GaO Gallium monoxide 2ΣC∞v
516 GaS Gallium monosulfide   
517 BO+ boron monoxide cation 1ΣC∞v
518 CO Carbon monoxide 1ΣC∞v
519 CO Carbon monoxide 3ΠC∞v
520 CO- carbon monoxide anion 2ΠC∞v
521 CO+ carbon monoxide cation 2ΣC∞v
522 CS carbon monosulfide 1ΣC∞v
523 CS- carbon monosulfide anion 2ΠC∞v
524 CS+ carbon monosulfide cation 2ΣC∞v
525 SiO Silicon monoxide 1ΣC∞v
526 SiO- silicon monoxide anion 2ΠC∞v
527 SiO+ silicon monoxide cation 2ΣC∞v
528 SiS silicon monosulfide 1ΣC∞v
529 SiS- silicon monosulfide anion 2ΠC∞v
530 SiS+ silicon monosulfide cation 2ΣC∞v
531 TiO Titanium monoxide 3ΔC∞v
532 CSe Carbon monoselenide 1ΣC∞v
533 CSe- Carbon monoselenide anion 2ΠC∞v
534 CSe+ Carbon monoselenide cation 2ΣC∞v
535 GeO Germanium monoxide 1ΣC∞v
536 GeO+ Germanium monoxide cation 2ΣC∞v
537 GeS Germanium monosulfide 1ΣC∞v
538 SiSe Silicon Monoselenide   
539 SiSe+ Silicon Monoselenide cation   
540 GeSe Germanium monoselenide   
541 NO Nitric oxide 2ΠC∞v
542 NO- nitric oxide anion 3ΣC∞v
543 NO- nitric oxide anion 1ΔC∞v
544 NO+ nitric oxide cation 1ΣC∞v
545 NS Mononitrogen monosulfide 2ΠC∞v
546 NS- nitrogen sulfide anion 3ΣC∞v
547 NS- nitrogen sulfide anion 1ΣC∞v
548 NS+ nitrogen sulfide cation 1ΣC∞v
549 PO Phosphorus monoxide 2ΠC∞v
550 PO- phosphorus monoxide anion 3ΣC∞v
551 PO+ phosphorus monoxide cation 1ΣC∞v
552 PS phosphorus sulfide 2ΣC∞v
553 PS- phosphorus monosulfide anion 3ΣC∞v
554 PS- phosphorus monosulfide anion 1ΣC∞v
555 PS+ phosphorus monosulfide cation 1ΣC∞v
556 VO Vanadium monoxide 4Σ- 
557 AsO Arsenic monoxide 2ΠC∞v
558 NSe Nitrogen monoselenide 2ΠC∞v
559 AsS Arsenic monosulfide 2ΠC∞v
560 PSe Phosphorus monoselenide 2ΠC∞v
561 AsSe Arsenic monoselenide 2ΠC∞v
562 O2 Oxygen diatomic 3ΣgD∞h
563 O2 Oxygen diatomic 1ΔgD∞h
564 O2- oxygen diatomic anion 2ΠD∞h
565 O2-- dioxygen dianion   
566 O2+ diatomic oxygen cation 2ΠgD∞h
567 SO Sulfur monoxide 3ΣC∞v
568 SO Sulfur monoxide 1ΣC∞v
569 SO- sulfur monoxide anion 2ΠC∞v
570 SO+ sulfur monoxide cation 2ΠC∞v
571 S2 Sulfur diatomic 3ΣgD∞h
572 S2 Sulfur diatomic 1ΣD∞h
573 S2- sulfur diatomic anion 2ΠD∞h
574 S2+ sulfur diatomic cation 2ΠD∞h
575 SeO Selenium monoxide 3ΣC∞v
576 SeO Selenium monoxide 1?C∞v
577 SeO- selenium monoxide anion 2ΠC∞v
578 SeO+ selenium monoxide cation 2ΠC∞v
579 SeS Selenium monosulfide 3ΣC∞v
580 SeS- selenium monosulfide anion 2ΠC∞v
581 SeS+ selenium monosulfide cation 2ΠC∞v
582 Se2 Selenium diatomic 3ΣgD∞h
583 Se2 Selenium diatomic 1Σg+D∞h
584 Se2- selenium diatomic anion 2ΠD∞h
585 Se2+ selenium diatomic cation 2ΠgD∞h
586 LiOH lithium hydroxide 1ΣC∞v
587 NaOH sodium hydroxide 1ΣC∞v
588 BeOH beryllium monohydroxide 2A'Cs
589 BeOH beryllium monohydroxide 2ΣC∞v
590 MgOH magnesium hydroxide 2A'Cs
591 HBO Boron hydride oxide 1ΣC∞v
592 HBS hydrogen boron sulfide 1ΣC∞v
593 COH Hydroxymethylidyne   
594 COH+ Carbon Monoxide, protonated 1ΣC∞v
595 HCO Formyl radical 2A'Cs
596 HCO- formyl anion 1A'Cs
597 HCO+ Formyl cation 1ΣC∞v
598 HCS Thioformyl radical 2A'Cs
599 HCS Thioformyl radical 2ΠC∞v
600 HCS- Thioformyl anion 1A'Cs
601 HCS- Thioformyl anion 3A"Cs
602 HCS+ Thioformyl cation 1ΣC∞v
603 HNO Nitrosyl hydride 1A'Cs
604 HNO- Nitrosyl hydride anion 2A"Cs
605 HNO+ Nitrosyl hydride cation 2A'Cs
606 NOH Hydroxyimidogen 3A"Cs
607 NOH+ O-protonated nitric oxide 2A'Cs
608 HNS Sulfur imide 1A'Cs
609 HNS- Sulfur imide anion 2ACs
610 HO2 Hydroperoxy radical 2A"Cs
611 HO2 Hydroperoxy radical 2ΠC∞v
612 HO2- Hydroperoxy anion 1A'Cs
613 HO2+ Hydroperoxy cation 3A"Cs
614 HO2+ Hydroperoxy cation 3ΣC∞v
615 HO2+ Hydroperoxy cation 1A'Cs
616 HSO+ Sulfur Monoxide, S-protonated   
617 SOH Sulfur Hydroxide   
618 SOH+ Sulfur Monoxide, protonated   
619 HS2 Thiosulfeno radical 2A"Cs
620 H2CO Formaldehyde 1A1C2v
621 H2CO- formaldehyde anion 2A'Cs
622 H2CO- formaldehyde anion   
623 H2CO+ formaldehyde cation 2B2C2v
624 HOCH hydroxycarbene 1A'CS trans
625 HOCH hydroxycarbene 1A'CS cis
626 H2CS Thioformaldehyde 1A1C2v
627 H2CS- thioformaldehyde anion   
628 H2CS- thioformaldehyde anion   
629 H2CS+ thioformaldehyde cation 2B2C2v
630 H2CSe Selenoformaldehyde   
631 H2NO nitroxide 2B1C2v
632 H2NO nitroxide 2A'Cs
633 H2O2 Hydrogen peroxide 1AC2
634 H2O2 Hydrogen peroxide 1AgC2h
635 H2O2+ Hydrogen peroxide cation 2BgC2h
636 H2O2+ Hydrogen peroxide cation 2A1C2v
637 H2OO water oxide   
638 HOSH hydrogen thioperoxide   
639 H2S2 Disulfane 1AC2
640 H2S2+ hydrogen disulfide cation 2BgC2h
641 H2Se2 hydrogen diselenide   
642 CH2OH Hydroxymethyl radical 2AC1
643 CH2OH+ hydroxymethyl cation 1A'Cs
644 CH3O Methoxy radical 2A'C1
645 CH3O- methoxy anion 1A1C3v
646 CH3O+ Methoxy cation 3A1C3v
647 CH3S thiomethoxy 2A'C3v
648 H2CSH+ Thioformaldehyde, protonated 1A'Cs
649 NH2OH hydroxylamine 1A'Cs
650 NH2OH+ Hydroxylamine cation   
651 NH3O Ammonia Oxide 1A1C3v
652 H2POH Phosphinous acid 1A1'CS trans
653 H2POH Phosphinous acid 1A1'CS cis
654 H3PO Phosphine oxide 1A1C3v
655 NH2SH Thiohydroxylamine   
656 NH2SH Thiohydroxylamine   
657 NH3S sulfidoazane   
658 H3O2+ hydrogen peroxide, protonated 1A'Cs
659 CH3OH Methyl alcohol 1A'Cs
660 CH3OH- Methyl alcohol anion 2A'Cs
661 CH3OH- Methyl alcohol anion 2A'CS eclipsed
662 CH3OH+ Methyl alcohol cation 2A"Cs
663 CH3SH Methanethiol 1A'Cs
664 CH3SH+ Methanethiol cation 2A"Cs
665 SiH3OH silanol   
666 CH3SeH Methane selenol 1A'Cs
667 NH2OH2+ protonated hydroxylamine   
668 NH3OH+ N-protonated hydroxylamine   
669 H2OH2O water dimer 1A'Cs
670 CH3OH2+ Methanol, protonated 1A'Cs
671 CH3SH2+ protonated methylsulfide 1A'Cs
672 H2ONH3 Water Ammonia Dimer 1A'C1
673 H5O2+ Dihydroxonium ion 1AC2
674 LiF lithium fluoride 1ΣC∞v
675 LiCl lithium chloride 1ΣC∞v
676 LiCl- lithium chloride anion 2ΣC∞v
677 LiCl+ lithium chloride cation 2ΠC∞v
678 NaF sodium fluoride 1ΣC∞v
679 NaF- sodium fluoride anion 2ΣC∞v
680 NaF+ sodium fluoride cation 2ΣC∞v
681 NaCl Sodium Chloride 1ΣC∞v
682 NaCl- sodium chloride anion 2ΣC∞v
683 NaCl+ sodium chloride cation 2ΠC∞v
684 CuF Copper monofluoride 1ΣC∞v
685 LiBr Lithium Bromide 1ΣC∞v
686 LiBr- lithium bromide anion 2ΣC∞v
687 LiBr+ lithium bromide cation 2ΠC∞v
688 CuCl Copper monochloride 1ΣC∞v
689 NaBr Sodium Bromide 1ΣC∞v
690 NaBr- sodium bromide anion 2ΣC∞v
691 NaBr+ sodium bromide cation 2ΠC∞v
692 LiF- lithium fluoride anion 2ΣC∞v
693 LiF+ lithium fluoride cation 2ΠC∞v
694 BeF Beryllium monofluoride 2ΣC∞v
695 BeF- Beryllium monofluoride anion 1ΣC∞v
696 BeF+ Beryllium monofluoride cation 1ΣC∞v
697 BeCl beryllium monochloride 2ΣC∞v
698 MgF Magnesium monofluoride 2ΣC∞v
699 MgF- magnesium fluoride anion 1ΣC∞v
700 MgF+ magnesium fluoride cation 1ΣC∞v
701 MgCl magnesium monochloride 2ΣC∞v
702 MgCl- magnesium monochloride anion 1ΣC∞v
703 MgCl+ magnesium monochloride cation 1ΣC∞v
704 TiCl Titanium Monochloride 4ΣC∞v
705 ZnF Zinc monofluoride 2ΣC∞v
706 ZnF- Zinc monofluoride anion 1ΣC∞v
707 ZnF+ Zinc monofluoride cation 1ΣC2v
708 ZnCl Zinc monochloride 2ΣC∞v
709 BeCl- beryllium monochloride anion 1ΣC∞v
710 BeCl+ beryllium monochloride cation 1ΣC∞v
711 BF Boron monofluoride 1ΣC∞v
712 BF- Boron monofluoride anion 2ΠC∞v
713 BF+ Boron monofluoride cation 2ΣC∞v
714 AlF Aluminum monofluoride 1Σ+C∞v
715 AlF- Aluminum monofluoride anion 2ΠC∞v
716 AlF+ Aluminum monofluoride cation 2ΣC∞v
717 BCl boron monochloride 1ΣC∞v
718 BCl- boron monochloride anion 2ΠC∞v
719 BCl+ boron monochloride cation 2ΣC∞v
720 AlCl Aluminum monochloride 1ΣC∞v
721 AlCl- aluminum monochloride anion 2ΠC∞v
722 AlCl+ aluminum monochloride cation 2ΣC∞v
723 ScF Scandium monofluoride 1ΣC∞v
724 ScF Scandium monofluoride 3ΔC∞v
725 BBr Boron monobromide 1ΣC∞v
726 GaF Gallium monofluoride 1ΣC∞v
727 GaF+ Gallium monofluoride cation 2ΣC∞v
728 AlBr Aluminum monobromide   
729 GaCl Gallium monochloride 1ΣGC∞v
730 GaCl+ Gallium monochloride cation 2ΣC∞v
731 GaBr Gallium monobromide   
732 CF Fluoromethylidyne 2ΠC∞v
733 CF- carbon monofluoride anion 3ΣC∞v
734 CF- carbon monofluoride anion 1ΣC∞v
735 CF+ carbon monofluoride cation 1ΣC∞v
736 CCl carbon monochloride 2ΠC∞v
737 CCl- carbon monochloride anion 3ΣC∞v
738 CCl+ carbon monochloride cation 1ΣC∞v
739 SiF silicon monofluoride 2ΠC∞v
740 SiF- silicon monofluoride anion 3ΣC∞v
741 SiF- silicon monofluoride anion 1ΣC∞v
742 SiF+ silicon monofluoride cation 1ΣC∞v
743 SiCl Clorosilylidyne 2ΠC∞v
744 SiCl- silicon monochloride anion 3ΣC∞v
745 SiCl+ silicon monochloride cation 1ΣC∞v
746 CBr Carbon monobromide 2ΠC∞v
747 GeF Germanium monofluoride 2ΠC∞v
748 GeF+ Germanium monofluoride cation 1ΣC∞v
749 GeCl Germanium monochloride 2ΠC∞v
750 GeCl+ Germanium monochloride cation   
751 SiBr Silicon monobromide 2ΠC∞v
752 SiBr+ Silicon monobromide cation   
753 NF nitrogen fluoride 3ΣC∞v
754 NF nitrogen fluoride 1ΣC∞v
755 NF- nitrogen monofluorine anion 2ΠC∞v
756 NF+ nitrogen monofluoirde cation 2ΠC∞v
757 NCl nitrogen monochloride 3ΣC∞v
758 NCl nitrogen monochloride 1ΣC∞v
759 NCl- nitrogen monochloride anion 2ΠC∞v
760 NCl+ nitrogen monochloride cation 2ΠC∞v
761 PF phosphorus monofluoride 3ΣC∞v
762 PF phosphorus monofluoride 1ΔC∞v
763 PF- phosphorus monofluoride anion 2ΠC∞v
764 PF+ phosphorus monofluoride cation 2ΠC∞v
765 PCl phosphorus chloride 3ΣC∞v
766 PCl phosphorus chloride 1ΣC∞v
767 PCl- phosphorus monochloride anion 2ΠC∞v
768 PCl+ phosphorus monochloride cation 2ΠC∞v
769 AsF Arsenic monofluoride 3ΣC∞v
770 AsF Arsenic monofluoride 1ΔC∞v
771 NBr nitrogen monobromide 3Σ-C∞v
772 AsCl Arsenic monochloride 3ΣC∞v
773 PBr Phosphorus monobromide   
774 FO Oxygen monofluoride 2ΠC∞v
775 FO- flourine oxide anion 1ΣC∞v
776 FO+ fluorine monoxide cation 3ΣC∞v
777 ClO Monochlorine monoxide 2ΠC∞v
778 ClO- chlorine monoxide anion 1ΣC∞v
779 ClO+ chlorine monoxide cation 3ΣC∞v
780 ClO+ chlorine monoxide cation 1ΣC∞v
781 SF Monosulfur monofluoride 2ΠC∞v
782 SF- sulfur monofluoride anion 1ΣC∞v
783 SF+ sulfur monofluoride cation 3ΣC∞v
784 SF+ sulfur monofluoride cation 1ΣC∞v
785 SCl sulfur monochloride 2ΠC∞v
786 SCl- sulfur monochloride anion 1ΣC∞v
787 SCl+ sulfur monochloride cation 3ΣgC∞v
788 SCl+ sulfur monochloride cation 1ΣC∞v
789 BrO Bromine monoxide 2ΠC∞v
790 BrO- Bromine monoxide anion 1ΣC∞v
791 BrO+ Bromine monoxide cation   
792 SeF Selenium monofluoride 2ΠC∞v
793 SBr Sulfur monobromide radical   
794 SBr+ Sulfur monobromide cation   
795 SeCl Selenium monochloride 2ΠC∞v
796 SeBr Selenium monobromide   
797 BrCl Bromine monochloride 1ΣC∞v
798 F2 Fluorine diatomic 1ΣgD∞h
799 F2- flourine diatomic anion 2ΣuD∞h
800 F2+ flourine diatomic cation 2ΠgD∞h
801 ClF Chlorine monofluoride 1Σ+C∞v
802 ClF- clorine monofluoride anion 2ΣC∞v
803 ClF+ clorine monofluoride cation 2ΠC∞v
804 Cl2 Chlorine diatomic 1ΣgD∞h
805 Cl2- chlorine diatomic anion 2ΣuD∞h
806 Cl2+ chlorine diatomic cation 2ΠgD∞h
807 BrF Bromine monofluoride 1ΣC∞v
808 BrF- bromine fluoride anion 2ΣC∞v
809 BrF+ bromine fluoride cation 2ΠC∞v
810 BrCl- bromine chloride anion 2ΣC∞v
811 BrCl+ bromine chloride cation 2ΠC∞v
812 Br2 Bromine diatomic 1ΣgD∞h
813 Br2- bromine diatomic anion 2ΣuD∞h
814 Br2+ bromine diatomic cation 2ΠgD∞h
815 HCF Fluoromethylene 1A'Cs
816 HCF Fluoromethylene 3A"Cs
817 HCCl Chloromethylene 1A'Cs
818 HCCl Chloromethylene 3A"Cs
819 HCCl Chloromethylene 3ΣC∞v
820 HSiF fluorosilylene   
821 HSiCl Chlorosilylene   
822 HSiBr monobromosilylene   
823 CHBr bromomethylene 1A'Cs
824 CHBr bromomethylene 3A"Cs
825 HOF Hypofluorous acid 1A'Cs
826 DOCl Hypochlorous acid-d 1A'Cs
827 HOCl hypochlorous acid 1A'Cs
828 HOCl+ hypochlorous acid cation   
829 HOBr Hypobromous acid 1A'Cs
830 HOBr+ Hypobromous acid cation 2A"Cs
831 F2H+ Fluorine, protonated 1A'Cs
832 FHF Hydrogen difluoride 2ΠD∞h
833 FHF- Hydrogen difluoride anion 1ΣgD∞h
834 ClFH+ Chlorine fluoride, F-protonated   
835 FClH+ Chlorine fluoride, Cl-protonated   
836 Cl2H+ Chlorine, protonated 1A'Cs
837 CH2Br bromomethyl radical 2A'Cs
838 CH2Br bromomethyl radical   
839 CH2F fluoromethyl radical 2ACs
840 CH2F+ fluoromethyl cation   
841 CH2Cl+ chloromethyl cation   
842 CH2Cl chloromethyl radical 2A'Cs
843 CH2Cl chloromethyl radical 2B1C2v
844 NH2F monofluoroamine 1A'Cs
845 NH2Cl chloramine 1A'Cs
846 H2F2 Hydrogen fluoride dimer 1AgCs
847 CH3F+ methyl fluoride cation   
848 CD3F methylfluoride-d3 1A1C3v
849 CH3F Methyl fluoride 1A1C3v
850 CD3Cl methyl chloride d3 1A1C3v
851 CH3Cl Methyl chloride 1A1C3v
852 CH3Cl+ Methyl chloride cation   
853 CH3Cl+ Methyl chloride cation   
854 CH3Cl+ Methyl chloride cation   
855 SiH3F monofluorosilane 1A1C3v
856 SiH3Cl chlorosilane 1A1C1
857 CH3Br methyl bromide 1A1C3v
858 GeH3F monofluorogermane   
859 GeH3Cl monochlorogermane   
860 SiH3Br bromosilane 1A1C3v
861 NH3Cl+ protonated monochloroammonia   
862 CH3ClH+ methyl chloride, protonated   
863 NH4Cl Ammonium chloride   
864 LiNe+ Lithium Neon cation   
865 Ne2 Neon diatomic 1ΣgD∞h
866 Ne2+ Neon diatomic cation 2ΣuD∞h
867 Ar2 Argon diatomic 1SgD∞h
868 Ar2+ Argon diatomic cation 2ΣuD∞h
869 Li3 Lithium trimer 2B2C2v
870 Li3+ Lithium trimer cation 1A1'D3h
871 C3 carbon trimer 1ΣgD∞h
872 C3 carbon trimer 1A1C2v
873 C3+ carbon trimer cation 2ΣuD∞h
874 C3+ carbon trimer cation 2B2C2v
875 SiC2 Silicon dicarbide   
876 C3H3 cyclopropenyl radical 2E"D3h
877 C3H3 cyclopropenyl radical 2A'Cs
878 C3H3 Propargyl radical 2B1Cs
879 C3H3- Propargyl anion 1A'Cs
880 C3H3+ cyclopropenyl cation 1A1D3h
881 C3H3+ Propargyl cation 1A1C2v
882 C3H4 cyclopropene 1A1C2v
883 CH2CCH2 allene 1A1D2d
884 CH3CCH propyne 1A'C3v
885 C3H5 Allyl radical 2A2C2v
886 C3H5 Allyl radical 2A"Cs
887 C3H5+ Allyl cation 1A1C2v
888 CH3CHCH 1-propenyl radical 2A'Cs
889 Zn(CH3)2 dimethyl zinc 1A1'D3h
890 C3H6 Cyclopropane 1A1'D3h
891 CH2CHCH3 Propene 1A'Cs
892 C3H7 n-Propyl radical 2A"C1
893 C3H7+ cyclopropane, protonated   
894 CH3CHCH3 Isopropyl radical 2AC2
895 CH3CHCH3+ Isopropyl cation 1AC2
896 CH3CHCH3+ Isopropyl cation   
897 C3H8 Propane 1A1C2v
898 SiH2(CH3)2 dimethylsilane 1A1C2v
899 Si3H8 trisilane   
900 LiCN lithium cyanide 1ΣC*V LiCN
901 LiCN lithium cyanide 1A'Cs
902 LiCN lithium cyanide 1ΣC*V LiNC
903 NaCN Sodium Cyanide 1ΣC∞v
904 NaCN Sodium Cyanide 1ACs
905 NaCN Sodium Cyanide 1ΣC∞v
906 CuCN Copper cyanide 1ΣC∞v
907 CuCN Copper cyanide 3ΠCs
908 ZnCN Zinc monocyanide 2ΣC∞v
909 ZnCN Zinc monocyanide 2A'Cs
910 ZnNC Zinc isocyanide 2ΣC∞v
911 AlCN Aluminum monocyanide   
912 AlNC Aluminum isocyanide   
913 CN2 3H-Diazirin-3-ylidene 1A1C2v
914 CNN Diazocarbene   
915 NCN Cyanoimidogen 3ΣgD∞h
916 NCN Cyanoimidogen 1ΣgD∞h
917 N3 azide radical 2ΠgD∞h
918 N3- azide anion 1ΣGD∞h
919 N3+ azide cation 3ΣgD∞h
920 N3+ azide cation 3ΣC∞v
921 HCCN cyanomethylene 3A"Cs
922 HCCN cyanomethylene 3ΣC∞v
923 HCCN cyanomethylene   
924 HCNN diazomethyl radical   
925 HN3 hydrogen azide 1A'Cs
926 HN3+ Hydrazoic acid cation   
927 HNCNH diiminomethane 1AC2
928 CH2N2 diazirine 1A1C2v
929 CH2NN diazomethane 1A1C2v
930 NH2CN cyanamide 1A'Cs
931 NH2CN cyanamide 1A1C2v
932 HNNNH+ 1,2-Triazadienium   
933 NH2NN+ hydrazoic acid, protonated   
934 CH3CN Acetonitrile 1A1C3v
935 CH3CN- acetonitrile anion 2EC3v
936 CH3CN- acetonitrile anion 2A'Cs
937 CH3CN+ Acetonitrile cation 2EC3v
938 CH3NC methyl isocyanide 1A1C3v
939 CHNCH2 2H-Azirine   
940 CHNHCH 1H-Azirine   
941 H2CCNH Ethenimine   
942 H2CNCH methyleneaminomethylene   
943 HCCNH2 Ethynamine   
944 HCNCH2+ 2H-Azirine cation   
945 HNCNH2+ diiminomethane, protonated 1A'Cs
946 NCNH3+ Cyanamide, protonated 1A1C3v
947 NH2CNH+ cyanamide, cn protonated   
948 NH3CN+ cyanamide, amine protonated   
949 CH2CHNH vinylazine 2A"CS cis
950 CH2CHNH vinylazine 2A"CS trans
951 CH3CHN methylmethaniminyl radical 2A'Cs
952 NHCHNH2 aminomethanimine 1AC1
953 C2H5N Aziridine 1A'C1
954 CH2CHNH2 aminoethene 1AC1
955 CH2NCH3 N-methylmethanimine 1A'Cs
956 CH3CHNH ethanimine 1A'CS NH up
957 CH3CHNH ethanimine 1A'CS NH down
958 NH2BHNH2 diaminoborane   
959 C2H5NH+ Protonated Aziridine 1A1C2v
960 C2H6N+ aziridine, protonated 1A1C2v
961 NH2CH2NH2 diaminomethane 1A1C2v
962 CH3CH2NH2 Ethylamine 1A'Cs
963 CH3CH2NH2 Ethylamine   
964 CH3NHCH3 Dimethylamine 1A'Cs
965 CH3PHCH3 dimethylphosphine 1A'Cs
966 NH2CH2NH3+ diaminoethane, protonated   
967 (CH3)2NH2+ dimethylammonium cation 1A1C2v
968 CH3CH2NH3+ ethylamine, protonated 1A'Cs
969 Li2O dilithium oxide 1ΣgD∞h
970 Li2O+ dilithium oxide cation 2ΠD∞h
971 Li2S dilithium sulfide 1ΣGD∞h
972 Li2S dilithium sulfide 1A1C2v
973 Na2O disodium monoxide 1ΣgLinear
974 Na2O disodium monoxide 1A1C2v
975 Na2S Sodium sulfide   
976 Na2S Sodium sulfide   
977 LiO2 Lithium dioxide   
978 NaO2 Sodium superoxide   
979 CCO Dicarbon monoxide 3ΣC∞v
980 CCO Dicarbon monoxide 1ΠC∞v
981 CNO- fulminate 1ΣC∞v
982 NCO isocyanato radical 2ΠC∞v
983 NCO- cyanate 1ΣC∞v
984 SCN thiocyanato radical 2ΠC∞v
985 SCN- thiocyanide anion 1ΣC∞v
986 BO2 Boron dioxide 2A'D∞h
987 BO2- Boron dioxide anion 1ΣgD∞h
988 BO2+ Boron dioxide cation 3ΣgD∞h
989 BO2+ Boron dioxide cation 1ΠgD∞h
990 N2O Nitrous oxide 1ΣC∞v
991 N2O- Nitrous oxide anion 2A'Cs
992 N2O+ Nitrous oxide cation 2ΠC∞v
993 NNS Nitrogen sulfide 1ΣC∞v
994 PPO Phosphorus oxide phosphide 1ΣC∞v
995 CO2 Carbon dioxide 1ΣgD∞h
996 CO2- Carbon dioxide anion 2A1C2v
997 CO2- Carbon dioxide anion 2ΠuD∞h
998 CO2+ Carbon dioxide cation 2ΠgD∞h
999 CO2+ Carbon dioxide cation 2ΠC∞v
1000 OCS Carbonyl sulfide 1ΣC∞v
1001 OCS+ Carbonyl sulfide cation 2ΠC∞v
1002 SiO2 silicon dioxide 1ΣgD∞h
1003 CS2 Carbon disulfide 1ΣgD∞h
1004 CS2- Carbon disulfide anion 2A1C2v
1005 CS2+ Carbon disulfide cation 2ΠD∞h
1006 TiO2 Titanium dioxide 1A1C2v
1007 SiS2 Silicon disulfide 1ΣGD∞h
1008 GeO2 Germanium dioxide 1ΣgD∞h
1009 OCSe Carbonyl selenide 1ΣC∞v
1010 SCSe Carbon sulfide selenide   
1011 GeS2 Germanium disulfide 1ΣGD∞h
1012 CSe2 Carbon diselenide 1A1D∞h
1013 NO2 Nitrogen dioxide 2A1C2v
1014 NO2- Nitrogen dioxide anion 1A1C2v
1015 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1016 NSO sulfinyl amidogen   
1017 PO2 Phosphorus dioxide 2A1C2v
1018 PO2- Phosphorus dioxide anion 1A1C2v
1019 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1020 SNO Nitrogen oxide sulfide   
1021 AsO2 Aresenic dioxide 2A1C2v
1022 O3 Ozone 1A1Cs
1023 O3- Ozone anion 2B1C2v
1024 O3- Ozone anion  Cs
1025 O3+ Ozone cation 2A1C2v
1026 SO2 Sulfur dioxide 1A1C2v
1027 SO2- Sulfur dioxide anion 2B1C2v
1028 SO2+ Sulfur dioxide cation 2A1C2v
1029 SSO Disulfur monoxide 1A'Cs
1030 S3 Sulfur trimer 1A1C2v
1031 S3 Sulfur trimer   
1032 S3- Sulfur trimer anion 2B1C2v
1033 S3+ Sulfur trimer cation 2B2C2v
1034 SeO2 Selenium dioxide 1A1C2v
1035 SeO2+ Selenium dioxide cation 2A1C2v
1036 HCCO ketenyl radical 2ΠC∞v
1037 HCCO ketenyl radical 2A"Cs
1038 HCNO fulminic acid 1ΣC∞v
1039 HCNO fulminic acid 1A'Cs
1040 HNCO Isocyanic acid 1A'Cs
1041 HOCN cyanic acid 1A'Cs
1042 HNCS Isothiocyanic acid   
1043 HNCS Isothiocyanic acid   
1044 HSCN thiocyanic acid 1A'Cs
1045 HCO2- formate anion 1A1C2v
1046 HNNO nitrosoazane   
1047 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1048 HNNO+ Nitrous oxide, N-protonated 1ΣC∞v
1049 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1050 HCOO formate neutral radical 2A'Cs
1051 HOCO Hydrocarboxyl radical 1A'cis
1052 HOCO Hydrocarboxyl radical 1A'trans
1053 HOCO+ Hydrocarboxyl cation 1A'Cs
1054 HNO2 Nitrous acid 1A'Cs
1055 HNO2+ nitrous acid cation 2A'Cs
1056 O3H+ protonated ozone 1A'Cs
1057 O3H+ protonated ozone   
1058 SO2H+ protonated sulfur dioxide 1A'Cs
1059 C2H2O Oxirene 1A1C2v
1060 CH2CO Ketene 1A1C2v
1061 CH2CO+ Ketene cation 2B1C2v
1062 HCCOH ethynol 1A'Cs
1063 CH2CS Thioketene   
1064 Be(OH)2 Beryllium hydroxide   
1065 Be(OH)2 Beryllium hydroxide   
1066 Be(OH)2 Beryllium hydroxide   
1067 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1068 Mg(OH)2 Magnesium dihydroxide 1AC2
1069 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1070 NH2NO Nitrosamide 1AC1
1071 NH2NO Nitrosamide   
1072 CH2O2 Dioxirane 1A1C2v
1073 H2COO Dioxymethyl radical 2A'Cs
1074 H2COO+ dioxymethyl cation 2A'Cs
1075 HCOOH Formic acid 1A'Cs
1076 HCOOH Formic acid   
1077 H2O3 Hydrogen trioxide 1AC2
1078 HSSSH trisulfane 1AC2
1079 HSSSH trisulfane 1A'Cs
1080 NaOCH3 Sodium methoxide 1A1C3v
1081 CH2BOH hydroxy(methylene)borane 1A'Cs
1082 BH3CO Borane carbonyl 1A1C3v
1083 CH3BO Borane, methyloxo- 1A1C3v
1084 CH2CHO Vinyloxy radical 2A"Cs
1085 CH2COH+ ketene, protonated   
1086 CH3CO Acetyl radical 2A'Cs
1087 CH3CO- Acetyl anion 1A'Cs
1088 CH3CO+ acetyl cation 1A1C3v
1089 CH2NOH formaldoxime 1A'Cs
1090 CH3NO nitrosomethane 1A'Cs
1091 CHONH2 formamide 1A'Planar
1092 CNOH3 1,2-oxaziridine 1AC1
1093 HOCHNH hydroxymethylimine 1A'CS H all up
1094 CHSNH2 thioformamide   
1095 NHCHSH Methanimidothioic acid   
1096 CH2OOH CH2OOH radical 2AC1
1097 CH3OO methylperoxy radical 2A"Cs
1098 CH3OO- methylperoxy anion 1A'Cs
1099 CH3OO+ methylperoxy cation 1A'Cs
1100 C2H4O Ethylene oxide 1A1C2v
1101 C2H4O+ ethylene oxide cation   
1102 CH2CHOH ethenol 1A'Cs
1103 CH3CHO Acetaldehyde 1A'Cs
1104 CH3CHO+ acetaldehyde cation   
1105 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1106 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1107 C2H4S Thiirane 1A1C2v
1108 CH2CHSH Ethenethiol   
1109 CH3CHS Thioacetaldehyde 1A'C1
1110 H2CONH2+ protonated formamide 1A'Cs
1111 NH2CHOH+ Formamide, O-protonated   
1112 CH2(OH)2 methanediol 1AC2
1113 CH3OOH Methyl peroxide 1AC1
1114 CH3SSH Hydrogen methyl disulfide   
1115 HSCH2SH Methanedithiol   
1116 H2OH2CO water formaldehyde dimer 1AC1
1117 C2H4OH+ ethylene oxide, protonated 1A'Cs
1118 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1119 CH3CH2O Ethoxy radical 2A'Cs
1120 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1121 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1122 CH3OCH2 methoxymethyl radical 2AC1
1123 NH2CH2OH aminomethanol   
1124 CH3CH2OH Ethanol 1A'Cs
1125 CH3OCH3 Dimethyl ether 1A1C2v
1126 CH3CH2SH ethanethiol 1A'Cs
1127 CH3CH2SH ethanethiol 1AC1
1128 CH3SCH3 Dimethyl sulfide 1A1C2v
1129 CH3SCH3+ dimethyl sulfide cation   
1130 CH3SeCH3 dimethylselenide 1A1C2v
1131 CH3OHH2O methanol water dimer 1A'C1
1132 CuF2 Copper difluoride 2ΠgD∞h
1133 CuF2 Copper difluoride   
1134 ZnF2 Zinc difluoride 1ΣGD∞h
1135 CNF iso cyanogen fluoride 1ΣC∞v
1136 FCN Cyanogen fluoride 1ΣC∞v
1137 ClCN chlorocyanogen 1ΣC∞v
1138 BrCN Cyanogen bromide 1ΣC∞v
1139 FBO Boron monofluoride monoxide   
1140 BeF2 Beryllium fluoride 1ΣgD∞h
1141 MgF2 Magnesium fluoride 1ΣgD∞h
1142 BeCl2 Beryllium chloride 1ΣgD∞h
1143 MgCl2 Magnesium dichloride 1ΣgC2v
1144 ZnCl2 Zinc dichloride 1ΣGD∞h
1145 BeBr2 Beryllium bromide   
1146 FCO Carbonyl fluoride 2A'Cs
1147 FCO+ Carbonyl fluoride cation 1ΣC∞v
1148 ClCO carbonyl monochloride 2A'Cs
1149 ClCO carbonyl monochloride 2ΣC∞v
1150 BF2 Boron difluoride radical 2A1C2v
1151 FNO Nitrosyl fluoride 1A'Cs
1152 ClNO Nitrosyl chloride 1A'Cs
1153 FNS Thionitrosyl fluoride 1A'Cs
1154 FSN Thiazyl fluoride 1A'Cs
1155 OPCl Phosphorus oxychloride   
1156 BrNO Nitrosyl bromide 1A'Cs
1157 CF2 Difluoromethylene 1A1D∞h
1158 CF2 Difluoromethylene 3B1C2v
1159 CF2- Difluoromethylene anion 2B1C2v
1160 CF2+ Difluoromethylene cation 2A1C2v
1161 CFCl chlorofluoromethylene 1A'Cs
1162 SiF2 Silicon difluoride 1A1C2v
1163 SiF2 Silicon difluoride 3B1C2v
1164 SiF2+ Silicon difluoride cation 2A1C2v
1165 CCl2 dichloromethylene 1A1C2v
1166 CCl2- dichloromethylene anion 2B1C2v
1167 CCl2+ dichloromethylene cation 2A1C2v
1168 SiCl2 Dichlorosilylene 1A1C2v
1169 GeF2 Germanium difluoride 1A1C2v
1170 GeCl2 Germanium dichloride 1A1C2v
1171 CBr2 dibromomethylene 1A1C2v
1172 CBr2 dibromomethylene 3B1C2v
1173 FOO Dioxygen monofluoride radical 2A"Cs
1174 FOO+ Fluorine dioxide cation   
1175 ClOO chloroperoxy radical 2A"Cs
1176 ClOO+ chloroperoxy cation 1A'Cs
1177 OClO Chlorine dioxide 2B1D∞h
1178 OClO- Chlorine dioxide anion 1A'Cs
1179 OClO+ Chlorine dioxide cation 1A1C2v
1180 ClSO Sulfur chloride oxide 2A"Cs
1181 ClS2 Sulfur chloride 2A"Cs
1182 BrOO Bromine dioxide   
1183 OBrO Bromine dioxide radical 2B1C2v
1184 NF2 Difluoroamino radical 2B1C2v
1185 NF2+ Difluoroamino cation 1A1C2v
1186 PF2 Phosphorus difluoride   
1187 PF2+ Phosphorus difluoride cation   
1188 FClO chlorosyl fluoride 1A'Cs
1189 F2O Difluorine monoxide 1A1C2v
1190 ClOF Chlorine hypofluorite 1A'Cs
1191 SF2 sulfur difluoride 1A1C2v
1192 SF2- sulfur difluoride anion 2A'Cs
1193 SF2- sulfur difluoride anion 2ΠD∞h
1194 SF2+ sulfur difluoride cation 2B1C2v
1195 Cl2O Dichlorine monoxide 1A1C2v
1196 SCl2 Sulfur dichloride 1A1C2v
1197 SeF2 Selenium difluoride   
1198 BrOCl Bromine hypochlorite 1A'Cs
1199 SeCl2 Selenium Dichloride   
1200 SBr2 Sulfur dibromide   
1201 SeBr2 Selenium dibromide   
1202 BrOBr Bromine oxide 1A1C2v
1203 F3- trifluoride anion 1ΣgD∞h
1204 F3- trifluoride anion 1ΣC∞v
1205 Cl3- trichloride anion 1ΣgD∞h
1206 Br3- tribromide anion   
1207 SFCl Sulfur chloride fluoride   
1208 HCCF Fluoroacetylene 1ΣC∞v
1209 HCCF+ fluoroacetylene cation 2ΠC∞v
1210 HCCCl Chloroacetylene 1ΣC∞v
1211 HCCBr bromoacetylene 1ΣC∞v
1212 HFCO formyl fluoride 1A'Cs
1213 HFCO+ formyl fluoride cation 2A'Cs
1214 COHCl Formyl chloride 1A'Cs
1215 COHBr Formyl bromide 1A'Cs
1216 BHF2 Difluoroborane 1A1C2v
1217 BHCl2 Borane, dichloro- 1A1C2v
1218 CHCl2 dichloromethyl radical 2B1C2v
1219 CHCl2 dichloromethyl radical 2A'Cs
1220 CHF2 difluoromethyl radical 2ACs
1221 CHF2+ difluoromethyl cation   
1222 CHFCl Chlorofluoromethyl radical   
1223 CHFCl+ Chlorofluoromethyl cation   
1224 CHCl2+ dichloromethyl cation   
1225 CHBr2 dibromomethyl radical   
1226 HOClO Chlorous acid 1AC1
1227 HOClO Chlorous acid 1A'Cs
1228 NHF2 difluoramine   
1229 NHCl2 dichloroamine   
1230 CH2F2 Methane, difluoro- 1A1C2v
1231 CH2FCl fluorochloromethane 1A'Cs
1232 SiH2F2 difluorosilane   
1233 CH2Cl2 Methylene chloride 1A1C2v
1234 CH2BrF Methane, bromofluoro- 1A'Cs
1235 CH2BrCl Methane, bromochloro- 1A'Cs
1236 CH2Br2 dibromomethane 1A1C2v
1237 SiH2Cl2 dichlorosilane 1A1C2v
1238 CH3MgBr Methyl Magnesium Bromide   
1239 CH2CHF Ethene, fluoro- 1A'Cs
1240 CH2CHF+ fluoroethene cation 2A"Cs
1241 C2H3Cl Ethene, chloro- 1A'Cs
1242 C2H3Br vinyl bromide 1A'Cs
1243 CH2FOH fluoromethanol   
1244 CH3OCl methyl hypochlorite 1A'Cs
1245 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1246 CHClCH3 1-chloroethyl radical 2AC1
1247 C2H5F fluoroethane 1A'Cs
1248 CH3CH2Cl Ethyl chloride 1A'Cs
1249 CH3SiFH2 fluoromethylsilane   
1250 C2H5Br Ethyl bromide 1A'Cs
1251 B4H10 Tetraborane(10) 1A1C2v
1252 C4 Carbon tetramer 3ΣgD∞h
1253 C4 Carbon tetramer   
1254 C4+ Carbon tetramer cation 2ΠgD∞h
1255 C4H2 Diacetylene 1ΣgD∞h
1256 C4H2+ diacetlyene cation 2ΠgD∞h
1257 C2H3CCH 1-Buten-3-yne 1A'C1
1258 C4H4 cyclobutadiene 1AgD2h
1259 C4H4 cyclobutadiene 1A1gD4h
1260 C4H4 Tetrahedrane   
1261 H2CCCCH2 Butatriene 1AgD2h
1262 C4H6 1-Methylcyclopropene 1AC1
1263 C4H6 Cyclobutene 1A1C2v
1264 C4H6 Methylenecyclopropane 1A1C2v
1265 CH2CCHCH3 1,2-Butadiene 1A'C1
1266 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1267 CH2CHCHCH2 1,3-Butadiene 1AC2
1268 CH3CCCH3 2-Butyne 1A1'D3h
1269 CHCCH2CH3 1-Butyne 1A'Cs
1270 CH3CHCHCH2 methylallyl radical 2A"Cs
1271 C4H8 methylcyclopropane 1A'Cs
1272 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1273 CH2CHCH2CH3 1-Butene 1AC1
1274 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1275 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1276 B(CH3)3 trimethylborane   
1277 Al(CH3)3 trimethyl aluminum 1A'C3h
1278 C(CH3)3 Tert-butyl radical 2A"C3v
1279 CH2CH(CH3)2 Isobutyl radical 2A'C1
1280 CH3CH(CH3)CH3 Isobutane 1A1C3v
1281 CH3CH2CH2CH3 Butane 1AgAnti
1282 CH3CH2CH2CH3 Butane 1AGauche
1283 SiH(CH3)3 trimethylsilane 1A1C3v
1284 Li3N trilithium nitride 1A'D3h
1285 C2N2 Cyanogen 1ΣgD∞h
1286 C2N2+ Cyanogen cation 2ΠgD∞h
1287 P4 Phosphorus tetramer 1A1Td
1288 As4 Arsenic tetramer 1A1Td
1289 HCCCN Cyanoacetylene 1ΣC∞v
1290 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1291 H2CNCN cyanamide, methylene   
1292 HNCCNH Ethenediimine   
1293 C3H3N acrylonitrile 1A'Cs
1294 C3H3N+ acrylonitrile cation 2A"Cs
1295 CH3N3 methyl azide 1A'Cs
1296 NH2CCNH2 Diaminoacetylene 1AC2
1297 NH2CH2CN Aminoacetonitrile 1A'Cs
1298 CH3NHN2+ methyl azide, protonated 1AC1
1299 C2H5CN ethyl cyanide 1A'Cs
1300 CH5N3 Guanidine 1AC1
1301 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1302 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1303 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1AC2
1304 H2NCHCHNH2 diaminoethylene   
1305 H2NCHCHNH2 diaminoethylene   
1306 CH6N3+ guanidinium 1A1'D3h
1307 C3H7N Cyclopropylamine 1A'C1
1308 CH7N3 triaminomethane   
1309 C3H7N Azetidine   
1310 C4H8 cyclobutane 1A1D2d
1311 C2H8N2 Ethylenediamine 1AgC2h
1312 CH3NHNHCH3 dimethyl hydrazine 1AC2
1313 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1314 N(CH3)3 Trimethylamine 1A1C3v
1315 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1316 P(CH3)3 trimethylphosphine 1A1C3v
1317 N(SiH3)3 trisilylamine   
1318 (CH3)3NH+ protonated trimethyl amine   
1319 C3H7NH3+ n-propylamine, protonated 1A'Cs
1320 Li2O2 dilithium dioxide   
1321 Na2O2 disodium dioxide   
1322 C3O Tricarbon monoxide 1ΣC∞v
1323 C3O Tricarbon monoxide 3A'Cs
1324 B2O2 Diboron dioxide 1ΣgD∞h
1325 ONNO NO dimer 1Agtrans C2H
1326 ONNO NO dimer 1A1cis C2V
1327 ONNO NO dimer 1AC2
1328 S2N2 Disulfur dinitride 1AGD2h
1329 CO3 Carbon trioxide 1A1C2v
1330 CO3-- carbonate 1A1'D3h
1331 CS3-- Carbonotrithioate   
1332 NO3 Nitrogen trioxide 2A1'all bonds equal
1333 NO3- nitrate anion 1A1'D3h
1334 NO3+ nitrogen trioxide cation 1A1C2v
1335 SO3 Sulfur trioxide 1A1'D3h
1336 SO3- Sulfur trioxide anion 2A1pyramidal
1337 SO3-- Sulfate dianion   
1338 SO3+ Sulfur trioxide cation 2A2'D3h
1339 SO3+ Sulfur trioxide cation   
1340 SeO3 selenium trioxide 1A1'D3h
1341 SeO3 selenium trioxide 1A1C2v
1342 S4 Sulfur tetramer   
1343 S4 Sulfur tetramer   
1344 S4 Sulfur tetramer   
1345 HCO3- bicarbonate anion 1A'Cs
1346 HNO3 Nitric acid 1A'Cs
1347 HSO3 Hydroxysulfonyl radical 2AC1
1348 NH2NO2 nitramide 1A1C2v
1349 NH2NO2 nitramide 1A'Cs
1350 C2H2CO cyclopropenone   
1351 C3H2O Propadienal   
1352 C3H2O Propadienal   
1353 HCCCHO 2-propynal   
1354 C2H2O2 Ethanedial 1AgC2h
1355 C2H2O2+ Ethanedial cation 2AGC2h
1356 H2CO3 Carbonic acid 1A1C2v
1357 H2CS3 thiocarbonic acid   
1358 H2NO3+ Nitric Acid, Protonated 1A1C2v
1359 H2SO3 Sulfurous acid 1A'Cs
1360 H2SO3 Sulfurous acid 1A'Cs
1361 C2H3NO Nitrosoethylene   
1362 CH3NCO methylisocyante   
1363 HOCH2CN cyanomethanol   
1364 HOCH2CN cyanomethanol   
1365 CH3COO- acetate anion 1A'eclipsed
1366 CH3NO2 Methane, nitro- 1A'Cs
1367 CH3NO2 Methane, nitro-   
1368 CH3ONO Methyl nitrite 1A'C1
1369 NH2COOH Carbamic acid 1A'Cs
1370 NH2COOH Carbamic acid 1AC1
1371 H3BO3 Boric acid 1A'C3h
1372 H3AlO3 Aluminum hydroxide   
1373 H3CO3+ carbonic acid, protonated 1A'C3h
1374 C3H4O 2-Propyn-1-ol 1A'Cs
1375 C3H4O allenol 1A'Cs
1376 C3H4O Cyclopropanone 1A1C2v
1377 C3H4O Methylketene 1A'Cs
1378 CH2CHCHO Acrolein 1A'Cs
1379 CH2CHCHO Acrolein   
1380 NH2CONH2 Urea 1AC2
1381 NH2CONH2 Urea 1A1C2v
1382 NH2CONH2+ Urea cation 2A2C2
1383 NH2CSNH2 Thiourea 1AC2
1384 C2H4O2 1,3-dioxetane 1AgD2h
1385 CH3COOH Acetic acid 1A'Cs
1386 CH3OCHO methyl formate 1A'Cs
1387 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1388 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1389 NH3COOH+ protonated Carbamic acid 1A'Cs
1390 H2OHCOOH Water formic acid dimer 1 1AC1
1391 H2OHCOOH Water formic acid dimer 2 1AC1
1392 HCOOHH2O Formic acid water dimer 1AC1
1393 HOCH2OOH hydroxy methyl peroxide 1AC1
1394 CH3COCH2 Acetonyl radical 2A"Cs
1395 CH2C(OH)NH2 1-amino vinyl alchohol   
1396 CH3C(OH)=NH Ethaninidic acid   
1397 CH3CHNOH Acetaldoxime 1A'CS trans
1398 CH3CHNOH Acetaldoxime 1A'CS cis
1399 CH3CONH2 Acetamide 1A'C1
1400 HCONHCH3 N-methylformamide 1A'CS cis
1401 HCONHCH3 N-methylformamide 1A'CS trans
1402 CH3CSNH2 Ethanethioamide   
1403 CH5N2O+ urea, N-protonated 1A'Cs
1404 H2NCOHNH2+ urea, protonated 1A'Cs
1405 C2H5OO ethylperoxy radical 2A'Cs
1406 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1407 C3H5OH Cyclopropanol 1AC1
1408 C3H6O 2-Propen-1-ol 1AC1
1409 C3H6O 2-Propen-1-ol 1A'Cs
1410 C3H6O Acetone enol 1A'Cs
1411 C3H6O Oxetane 1A1C2v
1412 C3H6O Oxetane 1A'Cs
1413 CH3CH2CHO Propanal 1A'Cs
1414 CH3COCH3 Acetone 1A1C2v
1415 CH3COCH3 Acetone 1AC2
1416 CH3COCH3 Acetone 3A"Cs
1417 CH3COCH3- acetone anion 2A'Cs
1418 C3H6S Thietane 1A'Cs
1419 C3H6S Thiirane, methyl- 1AC1
1420 CH3CSCH3 Thioacetone 1A1C2v
1421 C2H6O2 1,2-Ethanediol 1AgC2h
1422 CH3OOCH3 dimethylperoxide 1AgC2h
1423 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1424 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1425 CH3SSCH3 Disulfide, dimethyl 1AC2
1426 CH3COHCH3+ acetone, protonated   
1427 HOCH2CH2NH2 monoethanolamine 1A'Cs
1428 HOCH2CH2NH2 monoethanolamine 1AC1 OH out
1429 C3H7OH 1-Propanol 1A'Cs
1430 C3H7OH 1-Propanol   
1431 CH3CHOHCH3 Isopropyl alcohol 1AC1
1432 CH3OC2H5 Ethane, methoxy- 1A'Cs
1433 C3H7SH 1-Propanethiol 1A'Cs
1434 H2OCH3OCH3 water dimethylether dimer 1AC1
1435 Li2F2 Lithium fluoride dimer   
1436 Na2F2 Sodium Fluoride Dimer   
1437 Na2Cl2 Disodium dichloride 1AgC2h
1438 C2F2 difluoroacetylene 1ΣgD∞h
1439 C2Cl2 dichloroacetylene 1ΣgC2h
1440 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1441 FNO2 Nitryl fluoride 1A1C2v
1442 FONO Nitrosyl hypofluorite 1A'CS cis
1443 ClNO2 Nitryl chloride 1A1C2v
1444 ClONO chlorine nitrite 1A'CS cis
1445 BrONO Bromine nitrite 1A'CS trans
1446 BrONO Bromine nitrite 1A'CS cis
1447 N2F2 (Z)-Difluorodiazene 1A1C2v
1448 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1449 CF2O Carbonic difluoride 1A1C2v
1450 CF2O+ Carbonic difluoride cation   
1451 COFCl Carbonic chloride fluoride 1A'Cs
1452 CCl2O Phosgene 1A1C2v
1453 Cl2CS Thiophosgene 1A1C2v
1454 COBr2 Carbonic dibromide 1A1C2v
1455 BF3 Borane, trifluoro- 1A'D3h
1456 BF3- Borane, trifluoro- anion 2A1D3h
1457 BF3- Borane, trifluoro- anion 2A1C3v
1458 BF3+ boron trifluoride cation 2A2'D3h
1459 BF3+ boron trifluoride cation   
1460 AlF3 Aluminum trifluoride 1A1'D3h
1461 BClF2 Chlorodifluoroborane   
1462 AlF2Cl Aluminum chloride difluoride 1A1C2v
1463 ScF3 Scandium trifluoride 1A1'D3h
1464 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1465 BCl3 Borane, trichloro- 1A1'D3h
1466 BCl3+ Boron Trichloride cation   
1467 GaF3 Gallium trifluoride 1A1'D3h
1468 AlCl3 Aluminum trichloride 1A1'D3h
1469 GaCl3 Gallium trichloride 1A1'D3h
1470 BBr3 Boron tribromide 1A1'D3h
1471 AlBr3 Aluminum Bromide   
1472 ClO3 Chlorine trioxide   
1473 ClO3- chlorate anion 1A1C3v
1474 BrO3- Bromate anion   
1475 CF3 Trifluoromethyl radical 2A1C3v
1476 CF3- Trifluoromethyl anion 1A1C3v
1477 CF3+ Trifluoromethyl cation 1A1'D3h
1478 CF2Cl difluorochloromethyl radical   
1479 SiF3 Silicon trifluoride radical 2A1C3v
1480 SiF3+ Silicon trifluoride cation 1A1'D3h
1481 CFCl2 dichlorofluoromethyl radical   
1482 CCl3 Trichloromethyl radical 2A1C3
1483 CCl3- Trichloromethyl anion 1A1C3v
1484 CCl3+ Trichloromethyl cation 1A1'D3h
1485 SiCl3 trichlorosilyl radical 2A1C3v
1486 SiCl3+ trichlorosilyl cation 1A1'D3h
1487 CBr3 tribromomethyl radical   
1488 FOOF Perfluoroperoxide 1AC2
1489 ClO2F Chloryl fluoride 1A'Cs
1490 F2SO Thionyl Fluoride 1A'Cs
1491 ClOOCl Dichlorine dioxide 1AC2
1492 FSSF Difluorodisulfane 1AC2
1493 S2F2 Thio-thionyl fluoride 1A'Cs
1494 SOCl2 thionyl chloride 1A'Cs
1495 SSCl2 Thiothionyl chloride   
1496 SeOCl2 selenium oxychloride 1A'Cs
1497 NF3 Nitrogen trifluoride 1A1C3v
1498 NF3- Nitrogen trifluoride anion 2A1C3v
1499 NF3+ Nitrogen trifluoride cation 2A1C3v
1500 PF3 Phosphorus trifluoride 1A1C3v
1501 NCl3 nitrogen trichloride 1A1C3v
1502 AsF3 Arsenic trifluoride 1A1C3v
1503 PCl3 Phosphorus trichloride 1A1C3v
1504 AsCl3 Arsenous trichloride 1A1C3v
1505 NBr3 Nitrogen Tribromide 1A1C3v
1506 PBr3 Phosphorus tribromide 1A1C3v
1507 AsBr3 Arsenic tribromide   
1508 ClSSCl Disulfur dichloride 1AC2
1509 SF3 Sulfur trifluoride 2A'Cs
1510 ClF3 Chlorine trifluoride 1A1'D3h
1511 ClF3 Chlorine trifluoride 1A1C2v
1512 BrF3 Bromine trifluoride 1A1C2v
1513 HClO3 Chloric Acid 1A'Cs
1514 HClO3 Chloric Acid 1AC1
1515 CHF3 Methane, trifluoro- 1A1C3v
1516 CHF2Cl difluorochloromethane 1A'Cs
1517 SiHF3 trifluorosilane   
1518 CHFCl2 fluorodichloromethane 1A'Cs
1519 CDCl3 trichloromethane-d 1A1C3v
1520 CHCl3 Chloroform 1A1C3v
1521 CHBrF2 Methane, bromodifluoro- 1A'Cs
1522 SiHCl3 Trichlorosilane 1A1C3v
1523 CHFClBr fluorochlorobromomethane 1AC1
1524 CHBrCl2 Methane, bromodichloro- 1A'Cs
1525 CHBr2F dibromofluoromethane   
1526 CHClBr2 Methane, dibromochloro- 1A'Cs
1527 CHBr3 bromoform 1A1C3v
1528 NF3H+ protonated nitrogen trifluoride 1A1C3v
1529 AsF3H+ Arsenic trifluoride, protonated   
1530 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1531 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1532 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1533 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1534 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1535 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1536 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1537 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1538 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1539 C2H2Br2 1,1-dibromoethene   
1540 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1541 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1542 CH2FCHO Fluoroacetaldehyde   
1543 CH3COF Acetyl fluoride 1A'NULL
1544 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1545 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1546 CH3COCl Acetyl Chloride 1A'Cs
1547 C2H4F2 1,2-difluoroethane 1AgC2H anti
1548 C2H4F2 1,2-difluoroethane 1AC2 gauche
1549 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1550 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1551 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1552 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1553 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1554 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1555 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1556 CH2BrCH2Cl 1-bromo-2-chloroethane   
1557 CH2BrCH2Cl 1-bromo-2-chloroethane   
1558 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1559 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1560 CH2CHCH2F Allyl Fluoride   
1561 CH2CHCH2F Allyl Fluoride   
1562 CH3CHCHF trans-1-Fluoro-1-propene   
1563 C3H5Cl 1-Propene, 3-chloro- 1AC1
1564 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1565 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1566 CH2FCH2OH 2-fluoroethanol   
1567 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1568 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1569 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1570 CH2FCH2CH3 1-Fluoropropane   
1571 CH3CHFCH3 2-Fluoropropane 1A'Cs
1572 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1573 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1574 CH3CH2CH2Br n-propyl bromide 1A'Cs
1575 CH3CHBrCH3 i-propyl bromide 1A'Cs
1576 C3H9O+ trimethyl oxonium cation   
1577 B5H9 pentaborane9   
1578 C5H4 pentatetraene   
1579 C5H5- cylopentadienyl anion 1A1'D5h
1580 C5H6 Propellane 1A1D3h
1581 C5H7 1,3-pentadienyl radical 2B1C2v
1582 C5H7 cyclopentenyl radical 2A2C2v
1583 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1584 C5H8 1,2-Pentadiene 1A'C1
1585 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1586 C5H8 1,3-Pentadiene, (E)- 1A'C1
1587 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1588 C5H8 1,4-Pentadiene 1AC2
1589 C5H8 2,3-Pentadiene 1AC1
1590 C5H8 Bicyclo[1.1.1]pentane   
1591 C5H8 Cyclobutane, methylene- 1A'Cs
1592 C5H8 Ethenylcyclopropane 1A'Cs
1593 CH3CCCH2CH3 2-Pentyne   
1594 C5H10 1-Butene, 2-methyl- 1AC1
1595 C5H10 Cyclopentane 1AC1
1596 CH2CHCH2CH2CH3 1-pentene 1AC1
1597 C5H12 Pentane 1A1C2v
1598 C5H12 Propane, 2,2-dimethyl- 1A1Td
1599 Si(CH3)4 tetramethylsilane 1A1Td
1600 N2O3 Dinitrogen trioxide 1A'Cs
1601 C3H2N2 Malononitrile 1A1Cs
1602 CH2N4 1H-Tetrazole 1A'Cs
1603 C3H3N2 imidazolyl radical 2B1C2v
1604 C3H3N2- imidizolyl anion 1A1C2v
1605 C2H3N3 1H-1,2,4-Triazole 1A'C1
1606 C4H4N pyrrolide radical 2A2C2v
1607 C4H4N- pyrrolide anion 1A1C2v
1608 C3H4N2 1H-Imidazole 1A'Cs
1609 C3H4N2 1H-Pyrazole 1A'Cs
1610 C3H4N2 2H-Imidazole 1A1C2v
1611 C3H4N2 4H-Imidazole 1A'Cs
1612 C4H5N 2H-pyrrole 1A'Cs
1613 C4H5N 3H-pyrrole 1A'Cs
1614 C4H5N Pyrrole 1A1C2v
1615 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1616 C4H6N+ pyrrole, beta-protonated 1A'Cs
1617 C4H6N+ pyrrole, protonated 1A1C2v
1618 C3H6N2 3-Aminopropionitrile 1A'Cs
1619 CH3CH2CH2CN Butanenitrile 1A'Cs
1620 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1621 C5H8 Spiropentane 1A1D2d
1622 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1623 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1624 NH(C2H5)2 diethylamine 1A'Cs
1625 NC4H12+ tetramethyl ammonium cation 1A1Td
1626 C3O2 Carbon suboxide 1ΣGD∞h
1627 C3O2+ Carbon suboxide cation 2ΠUD∞h
1628 B2O3 diboron trioxide   
1629 B2O3 diboron trioxide   
1630 MgCO3 Magnesium Carbonate 1A1C2v
1631 BeCO3 Beryllium Carbonate 1A1C2v
1632 ONONO Nitrosyl nitrite 1A1C2v
1633 PO4--- phosphate 1A1Td
1634 SO4-- sulfate 1A1Td
1635 HOONO2 peroxy nitric acid 1AC1
1636 HSO4- bisulfate anion 1A'Cs
1637 C2H2N2S 1,3,4-Thiadiazole   
1638 C3H2O2 Propiolic acid 1A'Cs
1639 CHOCOOH oxo acetic acid 1A'Cs
1640 CHOOCHO diformyl ether   
1641 CHOOCHO diformyl ether   
1642 H2SO4 Sulfuric acid 1AC1
1643 H2SeO4 Selenic acid 1AC2
1644 C3H3NO Isoxazole 1A'Cs
1645 C3H3NO Oxazole 1A'Cs
1646 C3H3NS Thiazole   
1647 CH3C(O)OO acetyl peroxy radical 1A'Cs
1648 CH3NO3 Methyl nitrate 1A'Cs
1649 H3PO4 Phosphoric Acid 1AC3
1650 C4H4O Furan 1A1C2
1651 C4H4O+ Furan cation 1A1C2
1652 CH3COCCH 3-butyn-2-one 1A'Cs
1653 C4H4S Thiophene 1A1C2v
1654 C4H4Se selenophene   
1655 C3H4O2 β–Propiolactone 1A'Cs
1656 C3H4O2 2-Propenoic acid 1A'Cs
1657 C3H4O2 Methyl glyoxal 1A'Cs
1658 C3H4O2 propanedial 1AC1
1659 C3H4O2 propenalol 1A'Cs
1660 HOCHCCHOH allenediol 1AC2
1661 C2H4O3 1,2,3-trioxolane 1A'Cs
1662 C2H4O3 trioxolane124 1AC2
1663 HOCH2COOH Hydroxyacetic acid 1ACs
1664 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1665 CH3OCH2CN Methoxyacetonitrile 1AC1
1666 H2NCH2COOH Glycine 1A'Cs
1667 CH3SO2NH2 methanesulfonamide 1A'Cs
1668 C4H6O cis-2-butenal 1ACs
1669 C4H6O Cyclobutanone 1A1C2v
1670 CH2CHOCHCH2 Vinyl ether 1A1C2v
1671 CH2CHOCHCH2 Vinyl ether 1AC1
1672 CHOCHCHCH3 2-Butenal 1A'Cs
1673 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1674 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1675 CH2CHSCHCH2 Divinyl sulfide   
1676 C3H6O2 1,3-Dioxolane 1AC2
1677 CH3CH2COOH Propanoic Acid 1A'Cs
1678 CH3COOCH3 methyl acetate 1A'Cs
1679 HCOOC2H5 Ethyl formate 1A'Cs
1680 C2H6O2S Dimethyl sulfone 1A1C2v
1681 CH3SSSCH3 dimethyl trisulfide 1AC2
1682 C3H7NO dimethylformamide 1A'Cs
1683 C3H7NO Propanamide 1A'C1
1684 C4H8O Cyclobutanol 1A'C1
1685 C4H8O Furan, tetrahydro- 1AC2
1686 C4H8O Furan, tetrahydro-   
1687 CH3COCH2CH3 2-Butanone 1A'Cs
1688 C4H8S Thiophene, tetrahydro- 1AC1
1689 C3H8O2 Methane, dimethoxy- 1A1C2v
1690 C3H8S2 1,3-Propanedithiol 1A1C1
1691 C4H10O 1-Butanol 1A'Cs
1692 C4H10O 1-Butanol 1AC1
1693 C4H10O 1-Propanol, 2-methyl- 1AC1
1694 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1695 C4H10O Ethoxy ethane 1A1C2v
1696 C4H10O Methyl propyl ether 1AC1
1697 C4H10O Methyl propyl ether 1AC1
1698 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1699 C2H5SC2H5 Diethyl sulfide 1A1C2v
1700 C4H9SH 1-Butanethiol   
1701 FNO3 Fluorine nitrate 1A'Cs
1702 ClONO2 Chlorine nitrate 1A'Cs
1703 BrONO2 Bromine nitrate 1A'Cs
1704 TiCl4 Titanium tetrachloride 1A1Td
1705 ClO4- perchlorate anion 1A1Td
1706 BF4- tetrafluoroboron anion 1A1Td
1707 ClFO3 Perchloryl fluoride 1A1Cs
1708 SO2F2 Sulfuryl fluoride 1A1C2v
1709 SO2Cl2 Sulfuryl chloride 1A1C2v
1710 F3NO Nitrogen trifluoride oxide 1A1C3v
1711 F3PO Phosphoryl fluoride 1A1C3v
1712 Cl3PO Phosphoryl chloride 1A1C3v
1713 CF4 Carbon tetrafluoride 1A1Td
1714 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1715 SiF4 Silicon tetrafluoride 1A1Td
1716 CF2Cl2 difluorodichloromethane 1A1C2v
1717 TiF4 Titanium tetrafluoride 1A1Td
1718 CFCl3 Trichloromonofluoromethane 1A1C3v
1719 CF3Br Bromotrifluoromethane 1A1C3v
1720 GeF4 Germanium tetrafluoride 1A1Td
1721 CCl4 Carbon tetrachloride 1A1Td
1722 CCl4+ Carbon tetrachloride cation 2T1Td
1723 CCl4+ Carbon tetrachloride cation 2B1C2v
1724 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1725 SiCl4 Silane, tetrachloro- 1A1Td
1726 CBrCl2F bromodichlorofluoromethane   
1727 CBrCl3 Methane, bromotrichloro- 1A1C3v
1728 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1729 GeCl4 Germanium Tetrachloride 1A1Td
1730 CBr2ClF dibromochlorofluoromethane   
1731 CBr2Cl2 dibromodichloromethane 1A1C2v
1732 CFBr3 fluorotribromomethane 1A1C3v
1733 CBr3Cl tribromochloromethane 1A1C3v
1734 CBr4 Carbon tetrabromide 1A1Td
1735 SiBr4 Silicon tetrabromide 1A1Td
1736 GeBr4 Germanium tetrabromide   
1737 ClOF3 Chlorine trifluoride oxide 1A'Cs
1738 SF4 Sulfur tetrafluoride 1A1C2v
1739 SeF4 Selenium tetrafluoride   
1740 SCl4 Sulfur tetrachloride   
1741 C2HF3 Trifluoroethylene 1A'Cs
1742 C2HF3+ Trifluoroethylene cation 2A"Cs
1743 CHClCCl2 Trichloroethylene 1A'Cs
1744 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1745 HClO4 perchloric acid 1ACs
1746 HSO3F Fluorosulfonic acid 1AC1
1747 CF3OH trifluoromethanol 1A'Cs
1748 CH2ClCCCl 1,3-dichloropropyne   
1749 CHClCCHCl 1,3-dichloroallene   
1750 CHCl2CCH 3,3-dichloropropyne   
1751 CHCl2CHO dichloroacetaldehyde 1AC1
1752 CHCl2CHO dichloroacetaldehyde   
1753 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1754 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1755 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1756 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1757 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1758 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1759 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1760 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1761 SiCl3CH3 methyltrichlorosilane 1A1C3v
1762 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1763 NH3BCl3 Amminetrichloroboron   
1764 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1765 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1766 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1767 CH2FCH2CH2F 1,3-difluoropropane   
1768 CH2FCH2CH2F 1,3-difluoropropane   
1769 CH2FCH2CH2F 1,3-difluoropropane   
1770 CH2ClCH2CH2Cl 1,3-dichloropropane   
1771 CH2ClCH2CH2Cl 1,3-dichloropropane   
1772 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1773 SiCl2(CH3)2 dichlorodimethylsilane 1A1C2v
1774 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1775 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1776 C4H9F 1-fluorobutane   
1777 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1778 C2H2N2O Furazan   
1779 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1780 NH3BF3 Amminetrifluoroboron 1A1C3v
1781 C6H2 hexatriyne 1ΣgD∞h
1782 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1783 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1784 C6H4 Benzyne 1A1C2v
1785 C6H5 phenyl 2A1C2v
1786 C6H5- phenyl anion 1A1C2v
1787 C6H6 Prismane   
1788 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1789 C6H6 2,4-Hexadiyne 1A1'D3h
1790 C6H6 Benzene 1A1gD6h
1791 C6H6 Benzvalene 1A1C2v
1792 C6H6 Dewar Benzene   
1793 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1794 C6H6 Trimethylenecycopropane 1A'D3h
1795 C6H6+ Benzene cation   
1796 C6H6+ Benzene cation 2B1gD2h
1797 C6H7+ benzene, protonated 1A1C2v
1798 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1799 C6H8 1,3-Cyclohexadiene 1AC2
1800 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1801 C6H10 1,5-Hexadiene 1AgC2
1802 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1803 C6H10 3-Hexyne 1A1C2v
1804 C6H10 3-Hexyne 1AC2
1805 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1806 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1807 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1808 C6H12 (E)-hex-3-ene 1AGCi
1809 C6H12 (Z)-hex-3-ene 1AC2
1810 C6H12 2,3-dimethylbut-1-ene 1A'C2
1811 C6H12 2,3-dimethyl-but-2-ene 1AC1
1812 C6H12 3-methylenepentane 1AC1
1813 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1814 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1815 C6H12 Cyclohexane 1A1gChair
1816 C6H12 Cyclohexane 1Atwist boat
1817 C6H12 hex-1-ene 1A'Cs
1818 C6H14 Butane, 2,2-dimethyl- 1A'C1
1819 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1820 C6H14 Pentane, 2-methyl- 1AC1
1821 C6H14 Pentane, 3-methyl- 1A'Cs
1822 C4N2 2-Butynedinitrile 1ΣgD∞h
1823 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1824 C4H2N2 Fumaronitrile 1AgC2h
1825 C2H2N4 sym-tetrazine 1AgD2h
1826 C3H3N3 1,3,5-Triazine 1A1'D3h
1827 C4H4N2 Pyrazine 1AgD2h
1828 C4H4N2 Pyridazine 1A1C2v
1829 C4H4N2 Succinonitrile 1AgC2h
1830 C4H4N2 Succinonitrile   
1831 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1832 C5H5N E-2,4-pentadienenitrile   
1833 C5H5N Pyridine 1A1C2v
1834 B3N3H6 borazine 1A1'D3h
1835 C6H6 Fulvene 1A1C2v
1836 C5H6N+ Pyridinium 1A1C2v
1837 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1838 Li2CO3 Lithium Carbonate 1A1C2v
1839 Na2CO3 Sodium Carbonate 1A1C2v
1840 C2O4-- oxalate anion 1AgD2h
1841 MgSO4 Magnesium Sulfate 1A1C2v
1842 N2O4 Dinitrogen tetroxide 1AgD2d
1843 C3H2O3 vinylene carbonate   
1844 C2H2O4 Oxalic Acid 1AgC2h
1845 C4H4O2 2(5H)-Furanone   
1846 C2H4N2O2 Oxalamide 1AgC2h
1847 C2H4N2S2 Ethanedithioamide 1AGC2h
1848 C2H4N2S2 Ethanedithioamide 1AC2
1849 C2H4CO3 Ethylene carbonate 1A1C2v
1850 C2H4CO3 Ethylene carbonate 1AC2
1851 C2H4O4 Formic acid dimer 1AGC2h
1852 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1853 C5H6O 2H-Pyran   
1854 C5H6O 3-Methylfuran 1A'Cs
1855 C5H6O Pentadienal   
1856 C4H6O2 γ–Butyrolactone 1AC1
1857 C4H6O2 2,3-Butanedione 1AgC2h
1858 CH6N4S Carbonothioic dihydrazide 1AC2
1859 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1860 C3H6O3 1,3,5-Trioxane 1A1C1
1861 C3H6S3 1,3,5-Trithiane 1A1C3v
1862 C4H7NO Ethoxyacetonitrile 1A'Cs
1863 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1864 C3H7ONO Propyl nitrite 1A'Cs
1865 C3H7ONO Propyl nitrite 1AC1
1866 C5H8O Cyclopentanone 1AC2
1867 C5H8O Methyl cyclopropyl ketone 1A'Cs
1868 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1869 C4H8O2 1,3-Dioxane 1A'Cs
1870 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1871 C4H8O2 Ethyl acetate 1A'Cs
1872 C4H8O2 Ethyl acetate 1A'Cs
1873 C5H10O 2-methylbutyraldehyde 1AC1
1874 C5H10O 2-Pentanone 1A'Cs
1875 C5H10O 3-Pentanone 1A1C2v
1876 C5H12O 3-Pentanol 1AC1
1877 C5H12O Propane, 1-ethoxy- 1A'Cs
1878 C5H12S 2-Butanethiol, 2-methyl- 1AC1
1879 C4F2 difluorobutadiyne   
1880 ClCOClCO Oxalyl chloride 1AGC2h
1881 CF3CN Acetonitrile, trifluoro- 1A1C3v
1882 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
1883 B2F4 Diboron tetrafluoride 1AGD2h
1884 B2Cl4 Diboron tetrachloride 1A1D2
1885 C2F4 Tetrafluoroethylene 1AgD2h
1886 C2F4+ Tetrafluoroethylene cation 2B3uD2h
1887 C2ClF3 Ethene, chlorotrifluoro-   
1888 CF2CCl2 difluorodichloroethylene 1A1C2v
1889 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1890 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1891 C2FCl3 fluorotrichloroethene   
1892 C2Cl4 Tetrachloroethylene 1AgD2h
1893 C2Br4 tetrabromoethene   
1894 CF3OF Trifluoromethylhypofluorite 1A'Cs
1895 SiF5- silicon pentafluoride anion   
1896 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1897 PF5 Phosphorus pentafluoride 1A1'D3h
1898 AsF5 Arsenic pentafluoride 1A1'D3h
1899 PCl5 Phosphorus pentachloride 1A1'C4v
1900 SF5 Sulfur pentafluoride 2A1C4v
1901 SF5+ pentafluoro sulfur cation 1A1'D3h
1902 BrF5 bromine pentafluoride 1A1C4v
1903 ClF5 chlorinepentafluoride 1A1C4v
1904 CF3CHO trifluoroacetaldehyde 1A'Cs
1905 CCl3CHO trichloroacetaldehyde 1A'Cs
1906 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1907 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1908 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1909 CHF2CHF2 1,1,2,2-tetrafluoroethane   
1910 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1911 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1912 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1913 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1914 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1915 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1916 CF3COOH trifluoroacetic acid 1A'Cs
1917 C4H3ClO Furan, 2-chloro 1A'Cs
1918 C4H3ClO Furan,3-chloro 1A'Cs
1919 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- 1AC2
1920 C4H8O2 Butanoic acid 1AC1
1921 C7H7 cycloheptatrienyl radical 2A2C2v
1922 C7H7+ cycloheptatrienyl cation 1A1'D7h
1923 C7H8 cycloheptatriene   
1924 C7H8 Norbornadiene 1A1C2v
1925 C7H8 Quadricyclane   
1926 C7H14 cycloheptane 1AC2
1927 C7H16 2-methylhexane 1AC1
1928 C7H16 3-methylhexane 1AC1
1929 C7H16 heptane 1A1C2v
1930 CH(CN)3 tricyanomethane   
1931 HN=C=C(CN)2 Dicyanoketenimine   
1932 C6H7N 2-Methylpyridine 1A'Cs
1933 C6H15N triethylamine 1AC3
1934 N2O5 Dinitrogen pentoxide 1A'Cs
1935 C4H2O3 Maleic Anhydride 1A1C2v
1936 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1937 C5H4O2 furfural 1A'OCCO cis
1938 C5H4O2 furfural 1A'OCCO trans
1939 C6H5O phenoxy radical 2B1C2v
1940 C6H6O 2,5-Cyclohexadienone 1A1C2v
1941 C6H5SH Benzenethiol   
1942 HO2CCHNH2CH2OH Serine 1AC1
1943 C5H8O2 Acetylacetone 1AC2
1944 C7H10 Norbornene   
1945 CH(C2H3)3 trivinyl methane   
1946 C6H10O cyclohexanone 1A'Cs
1947 C6H12O hexanal 1A'Cs
1948 C6H12O Oxepane   
1949 C3H7OC3H7 di-n-propyl ether 1A1C2v
1950 C3H7OC3H7 di-n-propyl ether 1AC2
1951 F2CCCF2 tetrafluoroallene   
1952 CF3COO- trifluoro acetate anion 1A'Cs
1953 CF3COF trifluoroacetyl fluoride 1A'Cs
1954 CF3COCl trifluoroacetyl chloride 1A'Cs
1955 PF6 Hexafluorophosphate neutral 2B2C2v
1956 PF6- Hexafluorophosphate ion 1A1GOh
1957 SF6 Sulfur Hexafluoride 1A1GOh
1958 SeF6 Selenium hexafluoride 1A1GOh
1959 SF5Cl sulfur chloropentafluoride 1A1C4v
1960 CF3CHF2 pentafluoroethane 1A'Cs
1961 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
1962 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
1963 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro-   
1964 CCl3CHCl2 pentachloroethane   
1965 C8H6 Calicene 1A1C2v
1966 C8H8 cyclooctatetraene 1A1D2d
1967 C6H5CH2CH3 Ethylbenzene 1A'Cs
1968 CH3C6H4CH3 paraxylene 1AgC2h
1969 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1970 C8H16 cyclooctane 1A1D4d
1971 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1972 C8H18 Octane 1AGC2h
1973 C6H5CN phenyl cyanide 1A1C2v
1974 C6H12N2 Triethylenediamine 1A1'D3h
1975 C4O4-- squarate dianion   
1976 S4N4 Tetrasulfur tetranitride   
1977 S8 Octasulfur 1A1D4d
1978 C6H4O2 parabenzoquinone 1AgD2h
1979 C6H5CHO benzaldehyde 1A'Cs
1980 C5H9NO2 Proline 1AC1
1981 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1982 C4F4 tetrafluorcyclobutadiene 1AGC2h
1983 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1984 CF3CF2Cl pentafluorochloroethane 1A'Cs
1985 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1986 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane   
1987 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
1988 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1989 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane   
1990 C2F6 hexafluoroethane 1A1gD3d
1991 C2Cl6 hexachloroethane 1A1gD3d
1992 C6H4F2 metadifluorobenzene 1A1C2v
1993 C6H4F2 1,4-difluorobenzene 1AgD2h
1994 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1995 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1996 C6H4Cl2 1,4-dichlorobenzene   
1997 C6H5NO nitrosobenzene 1A'Cs
1998 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1999 C9H20 Nonane 1A1C2v
2000 C(CN)4 tetracyanomethane 1A1Td
2001 C3H3N3O3 cyanuric acid 1A1'D3h
2002 CH3COC6H5 acetophenone 1AC1
2003 CH3COC6H5 acetophenone 1A'Cs
2004 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2005 C3F6 hexafluoropropene   
2006 C6H3F3 Benzene trifluoride 123 1A1C2v
2007 C8H18O 1-Octanol   
2008 C10H8 naphthalene 1AgD2h
2009 C10H10 bullvalene   
2010 C6N4 Tetracyanoethylene 1AGD2h
2011 C6N4- tetracyanoethylene anion 2B2GD2h
2012 C4F6 perfluorobutadiene 1AgC2h
2013 C4F6 perfluorobutadiene 1AC2
2014 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2015 C3F8 perfluoropropane 1A1C2v
2016 Fe(C5H5)2 ferrocene 1A1'D5h
2017 B12H12-- Dodecahydrododecaborate(2-)   
2018 B12H12-- Dodecahydrododecaborate(2-)   
2019 C12H8 biphenylene 1AgD2h
2020 C12H10 biphenyl 1AD2
2021 C12H10 Heptalene 1AC2
2022 C6H12O6 Inositol 1A1GD3d
2023 C6F6 hexafluorobenzene 1A1GD6h
2024 S2F10 disulphur decafluoride   
2025 C13H10 Fluorene   
2026 C14H14 Bibenzyl 1AC2
2027 C12H10N2 azobenzene 1AGC2h
2028 C6H5COC6H5 benzophenone 1A1C2v
2029 C6H5COC6H5 benzophenone 1AC2
2030 C18H12 Tetracene   

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 He- Helium atom anion he-  
6 Li Lithium atom li  
7 Li+ Lithium atom cation li+  
8 Na Sodium atom na  
9 Na- Sodium atom anion na-  
10 Na+ Sodium atom cation na+  
11 K Potassium atom k  
12 K- Potassium atom anion k-  
13 K+ Potassium atom cation k+  
14 Cu Copper atom cu  
15 Cu- Copper atom anion cu-  
16 Cu+ Copper atom cation cu+  
17 KH Potassium hydride kh  
18 KH+ Potassium hydrogen cation kh+  
19 Be Beryllium atom be  
20 Be- Beryllium atom anion be-  
21 Be+ Beryllium atom cation be+  
22 Mg Magnesium atom mg  
23 Mg- Magnesium atom anion mg-  
24 Mg+ Magnesium atom cation mg+  
25 Ca Calcium atom ca  
26 Ca- Calcium atom anion ca-  
27 Ca+ Calcium atom cation ca+  
28 Zn Zinc atom zn  
29 Zn- Zinc atom anion zn-  
30 Zn+ Zinc atom cation zn+  
31 CaH Calcium monohydride cah  
32 CaH+ Calcium monohydride cation cah+  
33 CaH2 Calcium Hydride cah2  
34 B Boron atom b  
35 B- Boron atom anion b-  
36 B+ Boron atom cation b+  
37 Sc Scandium atom sc  
38 Sc+ Scandium cation sc+  
39 C- Carbon atom anion c-  
40 C+ Carbon atom cation c+  
41 Si Silicon atom si  
42 Si+ Silicon atom cation si+  
43 Ti Titanium atom ti  
44 Ti- Titanium atom anion ti-  
45 Ti+ Titanium atom cation ti+  
46 Sn Tin atom sn  
47 Sn+ Tin cation sn+  
48 SnH4 Stannane snh4  
49 N- Nitrogen atom anion n-  
50 N+ Nitrogen atom cation n+  
51 P- Phosphorus atom anion p-  
52 P+ Phosphorus atom cation p+  
53 V Vanadium atom v  
54 Sb Antimony atom sb  
55 SbH Antimony monohydride sbh  
56 SbH3 Stibine sbh3  
57 O- Oxygen atom anion o-  
58 O+ Oxygen atom cation o+  
59 Cr Chromium atom cr  
60 Te Tellurium atom te  
61 Te+ Tellurium atom cation te+  
62 TeH Telluryl radical teh  
63 H2Te Hydrogen Telluride h2te  
64 Mn Manganese atom mn  
65 I Iodine atom iodine  
66 I- Iodine atom anion iodine-  
67 I+ Iodine atom cation iodine+  
68 HI Hydrogen iodide hi  
69 HI+ Hydrogen iodide cation hi+  
70 H2I+ Iodonium h2i+  
71 Ne- Neon atom anion ne-  
72 Ne+ Neon atom cation ne+  
73 Ar Argon atom ar  
74 Ar- Argon atom anion ar-  
75 Ar+ Argon atom cation ar+  
76 Fe Iron atom fe  
77 Xe Xenon atom xe  
78 XeH+ Xenon, protonated xeh+  
79 Co Cobalt atom cobalt  
80 LiK Lithium Potassium lik  
81 NaK Sodium Potassium nak  
82 NaK+ Sodium Potassium diatomic cation nak+  
83 K2 Potassium diatomic k2  
84 Ca2 Calcium diatomic ca2  
85 CaC Calcium monocarbide cac  
86 SbN Antimony nitride sbn  
87 NH3NH3 Ammonia Dimer nh3nh3  
88 KO Potassium monoxide ko  
89 KO+ Potassium monoxide cation ko+  
90 CaO Calcium monoxide cao  
91 CaS Calcium sulfide cas  
92 TeO Tellurium monoxide teo  
93 Te2 Tellurium diatomic te2  
94 KOH Potassium hydroxide koh  
95 CaOH Calcium monohydroxide caoh  
96 KF Potassium Fluoride kf  
97 KCl Potassium Chloride kcl  
98 KBr Potassium Bromide kbr  
99 LiI Lithium Iodide lii  
100 NaI Sodium Iodide nai  
101 KI Potassium Iodide ki  
102 CaF Calcium monofluoride caf  
103 CaCl calcium monochloride cacl  
104 CaBr Calcium monobromide cabr  
105 AlI Aluminum monoiodide ali  
106 SbF Antimony monofluoride sbf  
107 SbCl Antimony monochloride sbcl  
108 IO Iodine monoxide io  
109 IF Iodine monofluoride if  
110 ICl Iodine monochloride icl  
111 IBr Iodine monobromide ibr  
112 I2 Iodine diatomic i2  
113 I2+ Iodine diatomic cation i2+  
114 HOI Hypoiodous acid hoi  
115 CH3I methyl iodide ch3i  
116 SiH3I Silyl Iodide sih3i  
117 KCN Potassium cyanide kcn  
118 SCTe Carbon sulfide Telluride scte  
119 TeO2 Tellurium Dioxide teo2  
120 CS2H+ Carbon disulfide, protonated cs2h+  
121 NH3CHO+ Formamide, N-Protonated nh3cho+  
122 H2OCH3OH water methanol dimer h2och3oh  
123 ICN Cyanogen iodide icn  
124 CaCl2 Calcium Chloride cacl2  
125 CaBr2 Calcium dibromide cabr2  
126 CaF2 Calcium difluoride caf2  
127 INO Nitrosyl iodide ino  
128 I3- triiodide i3-  
129 CH2FI fluoroiodomethane ch2fi  
130 CH2ClI chloroiodomethane ch2cli  
131 CH2BrI bromoiodomethane ch2bri  
132 CH2I2 Diiodomethane ch2i2  
133 C2H3I Vinyl iodide c2h3i  
134 C2H5I Ethyl iodide c2h5i  
135 KrF2 Krypton difluoride krf2  
136 XeF2 Xenon difluoride xef2  
137 CH3CHCH2CH3 2-Butyl radical butyl2  
138 As(CH3)3 trimethyl arsine tmas  
139 K2O2 dipotassium dioxide k2o2  
140 TeO3 Tellurium trioxide teo3  
141 C3H6O Propylene oxide prox  
142 CH3CHSHCH3 2-Propanethiol isoprsh  
143 CH3SCH2CH3 Ethane, (methylthio)- etsme  
144 SbF3 Antimony Trifluoride sbf3  
145 SbCl3 Antimony Trichloride sbcl3  
146 NI3 Nitrogen triiodide ni3  
147 PI3 Phosphorus triiodide pi3  
148 IF3 iodone trifluoride if3  
149 CHF2I difluoroiodomethane chf2i  
150 CHFClI fluorochloroiodomethane chfcli  
151 CHCl2I dichloroiodomethane chcl2i  
152 CHI3 Iodoform chi3  
153 CH2CFCH3 2-fluoropropene 2fpro  
154 C5H5 cyclopentadienyl radical c5h5  
155 C5H6 1,3-Cyclopentadiene c542927  
156 C5H6 1-Buten-3-yne, 2-methyl- c78808  
157 C5H6 3-Penten-1-yne, (E)- c2004695  
158 C5H6 3-Penten-1-yne, (Z)- c1574409  
159 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
160 C5H6 Cyclopropylacetylene c6746947  
161 C5H8 1-pentyne a1pentyne  
162 C5H8 Cyclopentene c142290  
163 C5H10 2-Butene, 2-methyl- c513359  
164 C5H10 2-Pentene, (E)- c646048  
165 C5H10 2-Pentene, (Z)- c627203  
166 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
167 C5H11 2-Methylbut-2-yl radical c4348350  
168 C5H12 Butane, 2-methyl- buta2  
169 C4H5N (E)-2-Butenenitrile c627269  
170 C4H5N (Z)-2-Butenenitrile c1190767  
171 C4H5N Cyclopropanecarbonitrile c5500210  
172 CH2CHCH2CN Allylcyanide ch2chch2cn  
173 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
174 C4H9N Cyclobutylamine cbam  
175 C4H9N Pyrrolidine pyrrolidine  
176 C3H10N2 1,2-Diaminopropane diampr12  
177 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
178 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
179 CaCO3 Calcium Carbonate caco3  
180 CH2CHCONH2 Acrylamide c79061  
181 CH5N3S Hydrazinecarbothioamide c79196  
182 C4H6O Furan, 2,3-dihydro- furan23h  
183 C4H6O Furan, 2,5-dihydro- furan25h  
184 C4H6S Thiophene, 2,3-dihydro- thiop23h  
185 C2H6N2O Urea, methyl- c598505  
186 C2H3OC2H5 Ethene, ethoxy- c109922  
187 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
188 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
189 CHOCH2CH2CH3 Butanal butanal  
190 C3H8O2 1,3-Propanediol c504632  
191 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
192 C3H8O2 Propylene glycol c57556  
193 C4H10O 2-Butanol, (.+/-.)- butanol2  
194 C4H10O Propane, 2-methoxy- c598538  
195 C4H10O+ 1-Butanol cation butanol1+  
196 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
197 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
198 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
199 CF3I trifluoroiodomethane cf3i  
200 CCl3I trichloroiodomethane ccl3i  
201 CFClBrI fluorochlorobromoiodomethane cfclbri  
202 CF2I2 difluorodiiodomethane cf2i2  
203 CCl2I2 dichlorodiiodomethane ccl2i2  
204 CBr3I tribromoiododmethane cbr3i  
205 CI4 tetraiodomethane ci4  
206 SiI4 silicon tetraiodide sii4  
207 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
208 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
209 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
210 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
211 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
212 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
213 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
214 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
215 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
216 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
217 CH3CHFCH2CH3 2-fluorobutane butaf2  
218 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
219 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
220 XeF4 Xenon tetrafluoride xef4  
221 C6H6 3,4-Dimethylenecyclobutene cb34m  
222 C6H8 (E)-hexa-1,3,5-triene c821078  
223 C6H8 (E)-hexa-2,3,4-triene c59660650  
224 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
225 C6H8 1,4-Cyclohexadiene cyhexadiene14  
226 C6H8 3-Methylenecyclopentene c930267  
227 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
228 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
229 C6H10 1,3-Hexadiene, (E)- hexdi13e  
230 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
231 C6H10 1,4-Hexadiene, (E)- hexdi14t  
232 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
233 C6H10 1-Hexyne hexyne1  
234 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
235 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
236 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
237 C6H10 2-Hexyne c764352  
238 C6H10 cyclohexene cyclohexene  
239 C6H10 Cyclopentene, 1-methyl- c693890  
240 C6H10 Cyclopentene, 3-methyl- c1120623  
241 C6H10 Cyclopentene, 4-methyl- c1759815  
242 C6H12 (E)-2-Hexene e2hexene  
243 C6H12 (E)-3-methylpent-2-ene c616126  
244 C6H12 (Z)-3-methylpent-2-ene c922623  
245 C6H12 (Z)-hex-2-ene z2hexene  
246 C6H12 Cyclopentane, methyl- c96377  
247 C6H12 Ethylcyclobutane c4806615  
248 C6H14 Hexane hexane  
249 CH3N5 5-Aminotetrazole c4418615  
250 C4H4N2 1,3-Diazine diazine13  
251 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
252 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
253 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
254 C4H6N2 1H-Imidazole, 2-methyl- c693981  
255 C5H7N (E)-2-Pentenenitrile c26294984  
256 C5H7N (E)-3-Pentenenitrile c16529661  
257 C5H7N (Z)-2-Pentenenitrile c25899507  
258 C5H7N 1H-Pyrrole, 1-methyl- c96548  
259 C5H7N Cyclobutanecarbonitrile c4426113  
260 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
261 C5H9N Butanenitrile, 2-methyl- c18936179  
262 C5H9N Pentanenitrile c110598  
263 C6H10 Bicyclo[3.1.0]hexane c285585  
264 C5H11N Cyclopentanamine cypentam  
265 C5H11N Piperidine piper  
266 C4H12N2 1,2-Butanediamine c4426486  
267 C4H12N2 2-Methyl-1,2-propanediamine c811938  
268 C2H3NO3 Oxamic acid oxamic  
269 C4H4O2 2-Oxetanone, 4-methylene- c674828  
270 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
271 C3H4S3 1,3-Dithiolane-2-thione c822388  
272 C4H5NO 3-Methylisoxazole isox3m  
273 C4H5NO Isoxazole, 5-methyl- c5765446  
274 C4H5NS 4-Methylthiazole c693958  
275 C5H6O 2-methylfuran furan2m  
276 C5H6S Thiophene, 2-methyl- c554143  
277 C5H6S Thiophene, 3-methyl- c616444  
278 C4H6O2 2-Propenoic acid, methyl ester c96333  
279 C4H6O2 Crotonic Acid crot  
280 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
281 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
282 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
283 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
284 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
285 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
286 C4H6OS Vinyl sulfoxide c1115157  
287 C2H6N2O2 Dimethylnitroamine c4164287  
288 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
289 C2H6O3S Sulfurous acid, dimethyl ester c616422  
290 C4H7NO 2-Pyrrolidinone c616455  
291 C4H7NO Methacrylamide c79390  
292 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
293 CH3CH(CH3)ONO Isopropyl nitrite c541424  
294 CH3CH(NH2)COOH Alanine alanine  
295 CH3NHCH2COOH Sarcosine sarcosine  
296 NH2CH2CH2COOH β–alanine betaalanine  
297 NH2COOC2H5 Urethane urethane  
298 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
299 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
300 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
301 NH2CONHC2H5 Urea, ethyl- c625525  
302 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
303 C4H8O2 1,4-Dioxane dioxan14  
304 C4H8OS s-Ethyl thioacetate c625605  
305 C3H8O3 1,2,3-Propanetriol glycerin  
306 C3H8O2S (Methylsulfonyl)ethane c594434  
307 C4H9NO Butanamide c541355  
308 C4H9NO Propanamide, 2-methyl- c563837  
309 C5H10O 2-Butanone, 3-methyl- c563804  
310 C5H10O 2H-Pyran, tetrahydro- c142687  
311 C5H10O Cyclopentanol c96413  
312 C5H10O Oxetane, 3,3-dimethyl- c6921353  
313 C5H10O Pentanal pal  
314 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
315 C5H10S 3-Ethylthio-1-propene c5296628  
316 C5H10S Cyclopentanethiol c1679078  
317 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
318 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
319 C4H10O2 1,1-Dimethoxyethane c534156  
320 C4H10O2 1,3-Butanediol budiol13  
321 C4H10O2 1,4-Butanediol budiol14  
322 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
323 C4H10OS Diethyl sulfoxide c70291  
324 C4H10S2 1,4-Butanedithiol budisl14  
325 C4H11NO Diethylhydroxylamine c3710847  
326 C5H12O 1-Butanol, 2-methyl- c137326  
327 C5H12O 1-Butanol, 3-methyl- c123513  
328 C5H12O 1-Pentanol pentanol1  
329 C5H12O 2-Butanol, 3-methyl- c598754  
330 C5H12O 2-Pentanol peol2  
331 C5H12O Butane, 1-methoxy- meobu  
332 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
333 C5H12S 1-Butanethiol, 2-methyl- c1878188  
334 C5H12S 1-Butanethiol, 3-methyl- c541311  
335 C5H12S 1-Pentanethiol c110667  
336 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
337 C5H12S 2-Butanethiol, 3-methyl- c2084186  
338 C5H12S Butane, 1-(methylthio)- c628295  
339 C5H12S Ethyl propyl sulfide c4110503  
340 C5H12S Propane, 2-(ethylthio)- c5145993  
341 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
342 SbCl5 Antimony pentachloride sbcl5  
343 IF5 pentafluoroiodine if5  
344 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
345 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
346 C4H8Cl2 1,4-Dichlorobutane c110565  
347 C4H8Cl2 Butane, 1,2-dichloro- c616217  
348 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
349 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
350 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
351 C5H11Cl Pentane, 1-chloro- pencl1  
352 C6H5CH2 benzyl radical benzyl  
353 C6H5CH3 toluene toluene  
354 C7H12 Norbornane nor  
355 C6H5NH2 aniline aniline  
356 C6H13N 2-Methylpiperidine pip2m  
357 C6H13N cyclohexanamine cham  
358 C5H5NO 2(1H)-Pyridinone c72762006  
359 C5H5NO 2(3H)-Pyridinone c9000048  
360 C5H5NO 2(5H)-Pyridinone c9000037  
361 C5H5NO 2-Pyridinol c109104  
362 C5H5NO 3(2H)-Pyridinone c9000004  
363 C5H5NO 3(4H)-Pyridinone c9000026  
364 C5H5NO 3(6H)-Pyridinone c9000015  
365 C5H5NO 3-Pyridinol c109002  
366 C5H5NO 4(1H)-Pryidinone c9000060  
367 C5H5NO 4(3H)-Pryidinone c9000059  
368 C5H5NO 4-Pyridinol c626642  
369 C6H5OH phenol phenol  
370 C6H6O 2,4-Cyclohexadienone c24599573  
371 C4H8O2S Sulfolane sulfolane  
372 C6H5F Fluorobenzene bzf  
373 C6H5Cl chlorobenzene bzcl  
374 C6H5Br bromobenzene bzbr  
375 C6H5CCH phenylacetylene phac  
376 C8H6 benzocyclobutadiene bcbd  
377 C8H6 Pentalene pentalene  
378 C6H5CHCH2 Styrene styrene  
379 CH3C6H4CH3 meta-xylene mxylene  
380 C4H4N2O2 Uracil uracil  
381 C6H5OCH3 Anisole anisole  
382 C6H12O2 Methyl pivalate c598981  
383 C6H12O2 Hexanoic acid hexa  
384 IF7 Iodine heptafluoride if7  
385 C6H4F2 orthodifluorobenzene odfb  
386 C9H8 Indene indene  
387 C9H12 n-propyl benzene prbz  
388 C5H4N4 purine purine  
389 C8H7N Indole indole  
390 C6H5NO2 Nitrobenzene c6h5no2  
391 C6H5COOH benzoic acid benzo  
392 C10H8 Azulene azu  
393 C10H16 adamantane adamantane  
394 C10H22 Decane decane  
395 Fe(CO)5 Iron pentacarbonyl ipc  
396 C12H8 Acenaphthylene acenaph  
397 C14H10 Anthracene anth  
398 C14H10 Phenanthrene phenanthrene  
399 C16H10 Pyrene pyrene  
400 C24H12 Coronene coronene  
401 C60 Buckminsterfullerene c60