return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > Method and basis set

List of which calculations are completed at G2MP2

Jump to calculations not yet done
count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
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   
11 He- Helium atom anion 2SKh
12 He+ Helium atom cation 2SKh
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na Sodium atom 2SKh
19 Na- Sodium atom anion 1SKh
20 Na+ Sodium atom cation 1SKh
21 K Potassium atom 2SKh
22 K- Potassium atom anion 1SKh
23 K+ Potassium atom cation 1SKh
24 Cu- Copper atom anion 1SKh
25 Cu+ Copper atom cation 1SKh
26 LiH Lithium Hydride 1ΣC∞v
27 LiH- lithium hydride anion 2ΣC∞v
28 LiH+ lithium hydride cation 2ΣC∞v
29 NaH sodium hydride 1ΣC∞v
30 NaH- sodium hydride anion 2ΣC∞v
31 NaH+ sodium hydride cation 2ΣC∞v
32 KH Potassium hydride 1ΣC∞v
33 KH+ Potassium hydrogen cation 2ΣC∞v
34 CuH Copper monohydride 1ΣC∞v
35 Be Beryllium atom 1SKh
36 Be- Beryllium atom anion 2PKh
37 Be+ Beryllium atom cation 2SKh
38 Mg Magnesium atom 1SKh
39 Mg- Magnesium atom anion 2PKh
40 Mg+ Magnesium atom cation 2SKh
41 Ca Calcium atom 1SKh
42 Ca- Calcium atom anion 2DKh
43 Ca+ Calcium atom cation 2SKh
44 Zn Zinc atom 1SKh
45 BeH beryllium monohydride 2ΣC∞v
46 BeH- berylium monohydride anion 1ΣC∞v
47 BeH+ beryllium monohydride cation 1ΣC∞v
48 MgH magnesium monohydride 2ΣC∞v
49 MgH- magnesium monohydride anion 1ΣC∞v
50 MgH+ magnesium monohydride cation 1ΣC∞v
51 CaH Calcium monohydride 2ΣC∞v
52 CaH+ Calcium monohydride cation 2ΣC∞v
53 TiH Titanium monohydride 4ΦC∞v
54 ZnH Zinc monohydride 2ΣC∞v
55 ZnH+ Zinc, protonated   
56 BeH2 beryllium dihydride 1ΣgD∞h
57 BeH2+ Beryllium dihydride cation 2ΣC∞v
58 BeH2+ Beryllium dihydride cation   
59 MgH2 magnesium dihydride 1ΣgD∞h
60 CaH2 Calcium Hydride 1ΣgD∞h
61 ZnH2 Zinc hydride 1ΣgD∞h
62 B Boron atom 2PKh
63 B- Boron atom anion 3PKh
64 B+ Boron atom cation 1SKh
65 Al Aluminum atom 2PKh
66 Al- Aluminum atom anion 3PKh
67 Al- Aluminum atom anion 1DKh
68 Al+ Aluminum atom cation 1SKh
69 Sc Scandium atom 2DKh
70 Sc+ Scandium cation 3DKh
71 Ga Gallium atom 2P 
72 Ga- Gallium atom anion 3POh
73 Ga+ Gallium atom cation 1S 
74 BH Boron monohydride 1ΣC∞v
75 BH Boron monohydride 3ΠC∞v
76 BH- boron monohydride anion 2ΠC∞v
77 BH- boron monohydride anion 4ΣC∞v
78 BH+ boron monohydride cation 2ΣC∞v
79 AlH aluminum monohydride 1ΣC∞v
80 AlH- aluminum monohydride anion 2ΠC∞v
81 AlH+ aluminum monohydride cation 2ΣC∞v
82 ScH Scandium monohydride 1ΣC∞v
83 ScH+ Scandium monohydride cation 2ΣC∞v
84 GaH Gallium monohydride 1ΣC∞v
85 GaH+ Gallium monohydride cation 2ΣC∞v
86 BH2 boron dihydride 2A1C2v
87 BH2- boron dihydride anion 3B1C2v
88 BH2- boron dihydride anion 1A1C2v
89 BH2+ Boron dihydride cation 1ΣgD∞h
90 AlH2 aluminum dihydride 2A1C2v
91 AlH2- aluminum dihydride anion 1A1C2v
92 AlH2+ aluminum dihydride cation 1ΣgD∞h
93 BH3 boron trihydride 1A1'D3h
94 BH3- boron trihydride anion 2A2"D3h
95 BH3+ boron trihydride cation 2B2C2v
96 BH3+ boron trihydride cation  C2v
97 AlH3 aluminum trihydride 1A1'D3h
98 AlH3- aluminum trihydride anion 2A2"D3h
99 ScH3 Scandium trihydride 1A1'D3h
100 ScH3 Scandium trihydride 1A1C3v
101 GaH3 Gallium trihydride 1A1'D3h
102 BH4 borohydride 2B2C2v
103 BH4- borohydride anion 1A1Td
104 AlH4- Aluminum tetrahydride anion 1A1Td
105 C Carbon atom 3P0Kh
106 C- Carbon atom anion 4SKh
107 C- Carbon atom anion 2DKh
108 C+ Carbon atom cation 2PKh
109 Si Silicon atom 3PKh
110 Si- Silicon atom anion 4SKh
111 Si+ Silicon atom cation 2PKh
112 Ti Titanium atom 3FKh
113 Ge Germanium atom 3PKh
114 Ge- Germanium anion 4SKh
115 Ge+ Germanium cation 2PKh
116 CH Methylidyne 2Π1/2C∞v
117 CH Methylidyne 4Σ-C∞v
118 CH- methylidyne anion 3ΣC∞v
119 CH+ Methylidyne cation 1ΣC∞v
120 SiH Silylidyne 2ΠC∞v
121 SiH- silicon monohydride anion 3ΣC∞v
122 SiH+ silicon monohydride cation 1ΣC∞v
123 GeH germylidene 2ΠC∞v
124 GeH+ Germaniun monohyrdide cation 1ΣC∞v
125 CH2 Methylene 3B1C2v
126 CH2 Methylene 1A1C2v
127 CH2- methylene anion 2B1C2v
128 CH2+ methylene cation 2A1C2v
129 SiH2 silicon dihydride 1A1C2v
130 SiH2 silicon dihydride 3B1C2v
131 SiH2- silicon dihydride anion 2B1C2v
132 SiH2+ silicon dihydride cation 2A1C2v
133 GeH2 germylene 1A1C2v
134 GeH2- germylene anion 2B1C2v
135 CH3 Methyl radical 2A1D3h
136 CH3- methyl anion 1A1C3v
137 CH3+ methyl cation 1A1'D3h
138 SiH3 Silyl radical 2A1C3v
139 SiH3- Silyl anion 1A1C3v
140 SiH3+ Silyl cation 1A1'D3h
141 GeH3 Germyl radical 2A1C3v
142 GeH3+ germyl cation 1A1'D3h
143 CD4 methane-d4 1A1Td
144 CH2D2 methane-d2 1A1C2v
145 CH3D methane-d 1A1C3v
146 CH4 Methane 1A1Td
147 CH4- Methane anion 2A1Td
148 CH4+ Methane cation 2B1C2v
149 CH4+ Methane cation 2B2D2d
150 CHD3 methane-d3 1A1C3v
151 SiH4 Silane 1A1Td
152 GeH4 Germane 1A1Td
153 SiH5+ Silane, protonated   
154 N Nitrogen atom 4SKh
155 N- Nitrogen atom anion 3SKh
156 N+ Nitrogen atom cation 3PKh
157 P Phosphorus atom 4SKh
158 P- Phosphorus atom anion 3PKh
159 P+ Phosphorus atom cation 3PKh
160 V Vanadium atom 4FKh
161 V+ Vanadium atom cation 5DKh
162 As Arsenic atomic 4SKh
163 As- Arsenic anion 3PKh
164 As+ Arsenic cation 3PKh
165 NH Imidogen 3Σ-C∞v
166 NH Imidogen 1Δ+C∞v
167 NH Imidogen 1Σ+C∞v
168 NH- Imidogen anion 2ΠC∞v
169 NH+ imidogen cation 2ΠC∞v
170 PH phosphorus monohydride 3Σ-C∞v
171 PH phosphorus monohydride 1ΔC∞v
172 PH- phosphorus monohydride anion 2ΠC∞v
173 PH+ phosphorus monohydride cation 2ΠC∞v
174 AsH Arsenic monohydride 3ΣC∞v
175 AsH Arsenic monohydride 1ΣC∞v
176 AsH+ Arsenic monohydride cation 2ΠC∞v
177 NH2 Amino radical 2B1C2v
178 NH2- amino anion 1A1C2v
179 NH2+ Amino cation 3B1C2v
180 NH2+ Amino cation 1A1C2v
181 PH2 Phosphino radical 2B1C2v
182 PH2- Phosphino anion 1A1C2v
183 PH2+ Phosphino cation 1A1C2v
184 AsH2 Arsenic dihydride 2A1C2v
185 AsH2+ Arsenic dihydride cation 1A1C2v
186 NH3 Ammonia 1A1C3v
187 NH3- Ammonia anion 2A1C3v
188 NH3+ ammonia cation 2A2"D3h
189 PH3 Phosphine 1A1C3v
190 PH3+ Phosphine cation 2A1C3v
191 AsH3 Arsine 1A1C3v
192 AsH3+ Arsine cation 2A1C3v
193 AsH4+ Arsonium   
194 NH4 Ammonium radical   
195 NH4+ ammonium cation 1A1Td
196 PH4 Phosphoranyl radical   
197 PH4+ phosphonium cation   
198 O Oxygen atom 3SKh
199 O- Oxygen atom anion 2PKh
200 O+ Oxygen atom cation 4SKh
201 S Sulfur atom 3PKh
202 S Sulfur atom   
203 S- Sulfur atom anion 2PKh
204 S+ Sulfur atom cation 4SKh
205 Se Selenium atom 3PKh
206 Se- Selenium atom anion 2PKh
207 Se+ Selenium atom cation 4SKh
208 OH Hydroxyl radical 2ΠC∞v
209 OH- hydroxide anion 1ΣC∞v
210 OH+ hydoxyl cation 3ΣC∞v
211 OH+ hydoxyl cation 3ΠC∞v
212 OH+ hydoxyl cation 1ΣC∞v
213 HS Mercapto radical 2ΠC∞v
214 HS- mercapto anion 1ΣC∞v
215 HS+ sulfur monohydride cation 3ΣC∞v
216 CrH Chromium hydride 6ΣC∞v
217 HSe Selenium monohydride 2ΠC∞v
218 HSe- selenium monohydride anion 1ΣC∞v
219 HSe+ selenium monohydride cation 3ΣC∞v
220 HSe+ selenium monohydride cation 1ΣC∞v
221 H2O Water 1A1C2v
222 H2O- water anion 2A1C2v
223 H2O- water anion 2A'Cs
224 H2O+ water cation 2B1C2v
225 HDO Water-d1 1A1C2v
226 H2S Hydrogen sulfide 1A1C2v
227 H2S+ Hydrogen sulfide cation 2B1C2v
228 H2Se Hydrogen selenide 1A1C2v
229 H2Se+ Hydrogen selenide cation 2B1C2v
230 H3O+ hydronium cation 1A1C3v
231 H3S+ Sulfonium cation 1A1C3v
232 H3Se+ Hydrogen Selenide, protonated 1A1C3v
233 F Fluorine atom 2PKh
234 F- Fluorine atom anion 1SKh
235 F+ Fluorine atom cation 3SKh
236 F+ Fluorine atom cation 1DKh
237 Cl Chlorine atom 2PKh
238 Cl- Chlorine atom anion 1SKh
239 Cl+ Chlorine atom cation 3PKh
240 Cl+ Chlorine atom cation 1DKh
241 Br Bromine atom 2PKh
242 Br- Bromine atom anion 1SKh
243 Br+ Bromine atom cation 3PKh
244 DF Hydrofluoric acid-d 1ΣC∞v
245 HF Hydrogen fluoride 1ΣC∞v
246 HF- hydrogen fluoride anion 2ΣC∞v
247 HF+ hydrogen fluoride cation 2ΠC∞v
248 HCl Hydrogen chloride 1ΣC∞v
249 HCl- hydrogen chloride anion 2ΣC∞v
250 HCl+ hydrogen chloride cation 2ΠC∞v
251 HBr hydrogen bromide 1ΣC∞v
252 HBr- hydrogen bromide anion 2ΣC∞v
253 HBr+ hydrogen bromide cation 2ΠC∞v
254 H2F+ dihydrogen fluoride cation 1A1C2v
255 H2Cl+ dihydrogen monochloride cation 1A1C2v
256 H2Br+ protonated hydrogen bromide 2A1C2v
257 Ne Neon atom 1SKh
258 Ne Neon atom   
259 Ne- Neon atom anion 2SKh
260 Ne+ Neon atom cation 2PKh
261 Ar Argon atom 1SKh
262 Ar- Argon atom anion 2SKh
263 Ar+ Argon atom cation 2PKh
264 Kr Krypton atom 1SKh
265 Kr+ Krypton cation 2PKh
266 HeLi+ Helium Lithium cation   
267 NeH neon hydrogen 2ΣC∞v
268 NeH+ neon hydrogen cation 1ΣC∞v
269 ArH+ Argon hydride cation 1ΣC∞v
270 KrH+ Protonated Krypton 1ΣC∞v
271 H2Ar H2 Ar dimer 1ΣC∞v
272 Ni Nickel atom 3FKh
273 Li2 Lithium diatomic 1ΣgD∞v
274 Li2- lithium diatomic anion 2ΣuD∞h
275 Li2+ lithium diatomic cation 2ΣgD∞h
276 NaLi lithium sodium 1ΣC∞v
277 NaLi- lithium sodium anion 2ΣC∞v
278 NaLi+ lithium sodium cation 2ΣC∞v
279 LiK Lithium Potassium 1ΣC∞v
280 Na2 Sodium diatomic 1ΣgD∞h
281 Na2- sodium diatomic anion 2ΣuD∞h
282 Na2+ sodium diatomic cation 2ΣgD∞h
283 NaK Sodium Potassium 1ΣC∞v
284 NaK+ Sodium Potassium diatomic cation 1
285 K2 Potassium diatomic 1ΣgD∞h
286 LiBe Lithium Beryllium 2ΣC∞v
287 LiMg Lithium magnesium 2ΣC∞v
288 NaBe Sodium Beryllium 2ΣC∞v
289 NaMg Sodium Magnesium 2ΣC∞v
290 Be2 Beryllium diatomic 1ΣgD∞h
291 Be2 Beryllium diatomic 3ΠgD∞h
292 Be2- Beryllium diatomic anion 2ΠuD∞h
293 Be2+ Beryllium diatomic cation 2ΣuD∞h
294 BeMg Beryllium Magnesium 1ΣC∞v
295 Mg2 Magnesium diatomic 1ΣgD∞h
296 Mg2- magnesium diatomic anion 2ΠUD∞h
297 Mg2+ magnesium diatomic cation 2ΣuD∞h
298 Ca2 Calcium diatomic 1ΣGD∞h
299 LiB Lithium boride 3ΠC∞v
300 LiAl Lithium Aluminum   
301 NaAl Sodium aluminum 1ΣC∞v
302 BeB Beryllium monoboride 2ΠC∞v
303 B2 Boron diatomic 3ΣgD∞h
304 B2 Boron diatomic 1ΣgD∞h
305 B2 Boron diatomic 5ΣuD∞h
306 B2- Boron diatomic anion 4ΣgD∞h
307 B2+ Boron diatomic cation 2ΠD∞h
308 BAl Boron Aluminum 3ΣC∞v
309 Al2 Aluminum diatomic 3ΣgD∞h
310 Al2 Aluminum diatomic 1ΣgD∞h
311 Al2- aluminum diatomic anion 4ΣgD∞h
312 Al2+ aluminum diatomic cation 2ΣgD∞h
313 AlGa Aluminum Gallium 3ΣC∞v
314 AlGa Aluminum Gallium 1ΣC∞v
315 Ga2 Gallium diatomic 3Piu 
316 HBBH Diborane(2) 3ΣGD∞h
317 LiBH4 Lithium borohydride 1A1C3v
318 B2H4 Diborane(4) D2d 1A1D2d
319 HBHHBH Diborane(4) C2V 1A1C2v
320 B2H6 Diborane 1AgD2h
321 B2H6+ Diborane cation   
322 Al2H6 dialane 1AGD2h
323 Ga2H6 digallane 1AGD2h
324 LiC Lithium Carbide 4ΣC∞v
325 BeC Beryllium Carbide 3Σ-C∞v
326 BeC Beryllium Carbide   
327 CaC Calcium monocarbide   
328 BC boron monocarbide 4Σ-C∞v
329 BC boron monocarbide 2ΠC∞v
330 BC- boron monocarbide anion 3ΠuC∞v
331 BC- boron monocarbide anion 1Σg+C∞v
332 BC+ boron monocarbide cation 3ΣC∞v
333 BC+ boron monocarbide cation 1ΣC∞v
334 AlC Aluminum carbide 4ΣC∞v
335 BSi Boron silicide 4ΣC∞v
336 BSi Boron silicide 2ΣC∞v
337 C2 Carbon diatomic 1Σg+D∞h
338 C2 Carbon diatomic 3ΠuD∞h
339 C2- carbon diatomic anion 2ΣgD∞h
340 C2+ carbon diatomic cation 4ΣgD∞h
341 C2+ carbon diatomic cation 2ΠD∞h
342 SiC silicon monocarbide 3ΣC∞v
343 SiC silicon monocarbide 1ΣC∞v
344 SiC- silicon monocarbide anion 2ΣgC∞v
345 SiC+ silicon monocarbide cation 2ΠC∞v
346 Si2 Silicon diatomic 3ΣgD∞h
347 Si2 Silicon diatomic 1ΣgD∞h
348 Si2- silcon diatomic anion 2ΣgD∞h
349 Si2+ silcon diatomic cation 2ΠD∞h
350 GeC Germanium monocarbide 1ΣC∞v
351 GeC Germanium monocarbide   
352 SiGe Silicon Germanium   
353 Ge2 Germanium diatomic 3ΣgD∞h
354 Ge2 Germanium diatomic 1ΣGD∞h
355 C2H Ethynyl radical 2ΣC∞v
356 C2H- Ethynyl anion 1ΣC∞v
357 C2H+ Ethynyl cation 3ΠC∞v
358 C2H+ Ethynyl cation 1ΣC∞v
359 ZnCH2 Zinc methylene 3B1C2v
360 ZnCH2 Zinc methylene 1A1C2v
361 ZnCH2 Zinc methylene 1A'Cs
362 C2H2 Acetylene 1ΣgD∞h
363 C2H2+ acetylene cation 2ΠuD∞h
364 C2H2+ acetylene cation   
365 CCH2 vinylidene 1A1C2v
366 CCH2 vinylidene 3B2C2v
367 H2CC- vinylidene anion   
368 HCCH- acetylene anion   
369 Si2H2 disilyne   
370 Si2H2 disilyne   
371 Si2H2 disilyne   
372 CH3Li methyl lithium 1A1C3v
373 CuCH3 monomethyl copper 1A1C3v
374 ZnCH3 Zinc monomethyl 2A1C3v
375 CH2BH methyleneborane 1A1C2v
376 C2H3 vinyl 2A'Cs
377 C2H3- vinyl anion 1A'Cs
378 C2H3+ vinyl cation 1A1C2V bridging H
379 C2H3+ vinyl cation 1A1C2V HCCH2
380 C2H4 Ethylene 1AgD2h
381 C2H4- Ethylene anion 2B2gD2h
382 C2H4- Ethylene anion 2AgC2h
383 C2H4+ Ethylene cation 2B3uD2h
384 C2H4+ Ethylene cation 2B3D2
385 CH3CH methylmethylene 3A"Cs
386 CH2SiH2 silaethylene 1A1C2v
387 Si2H4 Disilene   
388 Si2H4 Disilene   
389 Si2H4 Disilene   
390 CH3BH2 methylborane 1A'Cs
391 C2H5 Ethyl radical 2A'Cs
392 C2H5- Ethyl anion 1A'Cs
393 C2H5+ Ethyl cation 1A1C2v
394 C2H6 Ethane 1A1gD3d
395 C2H6 Ethane 1A1'D3h
396 C2H6+ ethane cation 2BgC2h
397 C2H6+ ethane cation 2AgCi
398 CH3SiH3 methyl silane 1A1C3
399 Si2H6 disilane 1EuD3d
400 GeH3CH3 methyl germane 1A1C3v
401 C2H7+ Ethane, protonated 1AC2
402 LiN Lithium Nitride 3ΣC∞v
403 LiN Lithium Nitride 1ΣC∞v
404 LiN+ Lithium Nitride cation 4ΣC∞v
405 LiP Lithium monophosphide   
406 LiP Lithium monophosphide   
407 BeN Beryllium mononitride 4ΣC∞v
408 BeN Beryllium mononitride 2ΠC∞v
409 BeN- Beryllium mononitride anion 1ΣC∞v
410 BeN+ Beryllium mononitride cation 3ΣC∞v
411 BeN+ Beryllium mononitride cation 1ΣC∞v
412 MgN Magnesium Nitride   
413 MgN Magnesium Nitride   
414 BN- boron nitride anion 2ΣC∞v
415 AlN- aluminum mononitride anion 2ΣC∞v
416 AlN+ aluminum mononitride cation 2ΠC∞v
417 BP Boron monophosphide 3ΠC∞v
418 BP Boron monophosphide 1ΣC∞v
419 AlP Aluminum monophosphide 3ΣC∞v
420 AlP Aluminum monophosphide 3ΠC∞v
421 AlP Aluminum monophosphide 1ΣC∞v
422 GaN Gallium mononitride 3ΠC∞v
423 GaN Gallium mononitride 1ΣC∞v
424 GaP Gallium monophosphide 3ΣC∞v
425 GaP Gallium monophosphide 1ΣC∞v
426 GaAs Gallium arsenide 3Π 
427 GaAs Gallium arsenide 1Σ 
428 BN boron nitride 3ΠC∞v
429 BN boron nitride 1ΣC∞v
430 BN+ boron nitride cation 2ΠC∞v
431 AlN Aluminum nitride 3ΠiC∞v
432 AlN Aluminum nitride 1ΣC∞v
433 CN Cyano radical 2ΣC∞v
434 CN- cyanide anion 1ΣC∞v
435 CN+ Cyano cation 1ΣC∞v
436 CP- carbon monophosphide anion 1ΣC∞v
437 CP+ carbon monophosphide cation 3ΣC∞v
438 CP+ carbon monophosphide cation 1ΣC∞v
439 SiN Silicon nitride 2ΣC∞v
440 SiN- silicon mononitride anion 1ΣC∞v
441 SiN+ silicon mononitride cation 3ΠC∞v
442 SiP Silicon monophosphide 2ΠC∞v
443 SiP- Silicon monophosphide anion 1ΣC∞v
444 SiP+ Silicon monophosphide cation 3ΣC∞v
445 SiP+ Silicon monophosphide cation 1ΣC∞v
446 N2 Nitrogen diatomic 1ΣgD∞h
447 N2 Nitrogen diatomic   
448 N2- nitrogen diatomic anion 2ΠgD∞h
449 N2+ diatomic nitrogen cation 2ΣgD∞h
450 PN Phosphorus mononitride 1ΣC∞v
451 PN- phosphorus nitride anion 2ΠC∞v
452 PN+ phosphorus nitride cation 2ΠC∞v
453 P2 Phosphorus diatomic 1ΣgD∞h
454 P2- phosphorus diatomic anion 2ΠgD∞h
455 P2+ phosphorus diatomic cation 2ΠUD∞h
456 AsN Arsenic mononitride 1ΣC∞v
457 AsP Arsenic monophosphide 1ΣC∞v
458 As2 Arsenic diatomic 1ΣgD∞h
459 HNB hydrogen nitrogen boron 2ΣC∞v
460 HNC hydrogen isocyanide 1ΣC∞v
461 HCN Hydrogen cyanide 1ΣC∞v
462 HCN- Hydrogen cyanide anion 2A'Cs
463 HCN+ hydrogen cyanide cation 2ΠC∞v
464 HNC+ hydrogen isocyanide cation   
465 HCP Phosphaethyne 1ΣC∞v
466 HCP+ Phosphaethyne cation   
467 NNH Dinitrogen monohydride 2A'Cs
468 NNH+ Dinitrogen monohydride cation 1ΣC∞v
469 HPO Hydrogen phosphorus oxide 1A'Cs
470 LiNH2 lithium amide   
471 HBNH Boranimine 1ΣC∞v
472 CNH2 Aminomethylidyne radical 2B2C2v
473 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
474 H2CN Dihydrogen cyanide radical 2B2C2v
475 H2CN+ hydrocyanonium cation 1A1C2v
476 HCNH methyleneazane 2A'CS cis
477 HCNH methyleneazane 2A'CS trans
478 HCNH+ N-protonated HCN 1ΣC∞v
479 H2NN Isodiazene   
480 N2H2 (E)-diazene 1AgC2h
481 N2H2 (Z)-Diazene 1A1C2v
482 N2H2+ trans-diazene cation 2AGC2h
483 CH2NH Methanimine 1A'Cs
484 CH2NH+ Methanimine cation   
485 CHNH2 aminomethylene   
486 CHNH2+ Aminocarbene cation   
487 CH2PH Phosphaethene 1A'Cs
488 BH2NH2 Boranamine   
489 CH2NH2+ methyleneamine cation 1A1C2v
490 N2H4 Hydrazine 1AC2
491 N2H4+ hydrazine cation 2AGC2h
492 P2H4 Diphosphine 1AC2
493 CH3NH2 methyl amine 1A'Cs
494 CH3NH2+ methyl amine cation 2A'Cs
495 CH3PH2 Methyl phosphine 1A'Cs
496 SiH3NH2 Silane, amino   
497 N2H5+ protonated hydrazine 1A'Cs
498 BH3PH3 borane phosphine   
499 BH3NH3 borane ammonia 1A1C3v
500 CH3NH3 methyl ammonium radical 2A1C3v
501 CH3NH3+ protonated methylamine 1A1C3v
502 CH3PH3+ methyl phosphine, protonated 1A1C3v
503 NH3NH3 Ammonia Dimer 1AgC2h
504 NH3NH3 Ammonia Dimer 1A'Cs
505 N2H7+ ammonia ammonium dimer   
506 LiO lithium oxide 2ΣC∞v
507 LiO- lithium oxide anion 1ΣC∞v
508 LiO- lithium oxide anion 3ΣC∞v
509 LiO+ lithium oxide cation 3ΣC∞v
510 LiO+ lithium oxide cation 1ΣC∞v
511 LiS Lithium monosulfide 2ΠC∞v
512 LiS+ Lithium sulfide cation 3ΣC∞v
513 NaO sodium monoxide 2ΣC∞v
514 NaO- sodium oxide anion 1ΣC∞v
515 NaO+ sodium oxide cation 3ΣC∞v
516 KO Potassium monoxide 2ΣC∞v
517 KO+ Potassium monoxide cation 3ΣC∞v
518 NaS Sodium sulfide 2ΠC∞v
519 CuO Copper Monoxide 2ΠC∞v
520 LiSe Lithium monoselenide   
521 BeO beryllium oxide 1ΣC∞v
522 BeO- Beryllium monoxide anion 2ΣC∞v
523 BeO+ Beryllium monoxide cation 2ΠC∞v
524 BeS beryllium sulfide 1ΣC∞v
525 MgO magnesium oxide 1Σ+C∞v
526 MgO- magnesium oxide anion 2ΣC∞v
527 MgO+ magnesium oxide cation 2ΠC∞v
528 CaO Calcium monoxide 1ΣC∞v
529 MgS magnesium sulfide 1ΣC∞v
530 MgS- magnesium sulfide anion 2ΣC∞v
531 MgS+ magnesium sulfide cation 2ΠC∞v
532 CaS Calcium sulfide 1ΣC∞v
533 ZnO zinc monoxide 1ΣC∞v
534 ZnS Zinc sulfide 1Σ+C∞v
535 BeS- Beryllium monosulfide anion 2ΣC∞v
536 BeS+ Beryllium monosulfide cation 2ΠC∞v
537 BO boron monoxide 2ΣC∞v
538 BO- boron monoxide anion 1ΣC∞v
539 AlO Aluminum monoxide 2ΣC∞v
540 AlO- Aluminum monoxide anion 1ΣC∞v
541 AlO+ aluminum monoxide cation 1ΣC∞v
542 BS boron sulfide 2ΣC∞v
543 BS- boron monosulfide anion 1ΣC∞v
544 BS+ boron monosulfide cation 1ΣC∞v
545 AlS Aluminum sulfide 2ΣC∞v
546 AlS- aluminum monosulfide anion 1ΣC∞v
547 AlS+ aluminum monosulfide cation 1ΣC∞v
548 ScO Scandium monoxide 2ΣC∞v
549 GaO Gallium monoxide 2ΣC∞v
550 GaS Gallium monosulfide   
551 BO+ boron monoxide cation 1ΣC∞v
552 CO Carbon monoxide 1ΣC∞v
553 CO Carbon monoxide 3ΠC∞v
554 CO- carbon monoxide anion 2ΠC∞v
555 CO+ carbon monoxide cation 2ΣC∞v
556 CS carbon monosulfide 1ΣC∞v
557 CS- carbon monosulfide anion 2ΠC∞v
558 CS+ carbon monosulfide cation 2ΣC∞v
559 SiO Silicon monoxide 1ΣC∞v
560 SiO- silicon monoxide anion 2ΠC∞v
561 SiO+ silicon monoxide cation 2ΣC∞v
562 SiS silicon monosulfide 1ΣC∞v
563 SiS- silicon monosulfide anion 2ΠC∞v
564 SiS+ silicon monosulfide cation 2ΣC∞v
565 TiO Titanium monoxide 3ΔC∞v
566 CSe Carbon monoselenide 1ΣC∞v
567 CSe- Carbon monoselenide anion 2ΠC∞v
568 GeO Germanium monoxide 1ΣC∞v
569 GeS Germanium monosulfide 1ΣC∞v
570 SiSe Silicon Monoselenide   
571 SiSe+ Silicon Monoselenide cation   
572 GeSe Germanium monoselenide   
573 NO Nitric oxide 2ΠC∞v
574 NO- nitric oxide anion 3ΣC∞v
575 NO- nitric oxide anion 1ΔC∞v
576 NO+ nitric oxide cation 1ΣC∞v
577 NS Mononitrogen monosulfide 2ΠC∞v
578 NS- nitrogen sulfide anion 3ΣC∞v
579 NS- nitrogen sulfide anion 1ΣC∞v
580 NS+ nitrogen sulfide cation 1ΣC∞v
581 PO Phosphorus monoxide 2ΠC∞v
582 PO- phosphorus monoxide anion 3ΣC∞v
583 PO+ phosphorus monoxide cation 1ΣC∞v
584 PS phosphorus sulfide 2ΣC∞v
585 PS- phosphorus monosulfide anion 3ΣC∞v
586 PS- phosphorus monosulfide anion 1ΣC∞v
587 PS+ phosphorus monosulfide cation 1ΣC∞v
588 VO Vanadium monoxide 4Σ- 
589 AsO Arsenic monoxide 2ΠC∞v
590 NSe Nitrogen monoselenide 2ΠC∞v
591 AsS Arsenic monosulfide 2ΠC∞v
592 PSe Phosphorus monoselenide 2ΠC∞v
593 AsSe Arsenic monoselenide 2ΠC∞v
594 O2 Oxygen diatomic 3ΣgD∞h
595 O2 Oxygen diatomic 1ΔgD∞h
596 O2- oxygen diatomic anion 2ΠD∞h
597 O2-- dioxygen dianion   
598 O2+ diatomic oxygen cation 2ΠgD∞h
599 SO Sulfur monoxide 3ΣC∞v
600 SO Sulfur monoxide 1ΣC∞v
601 SO- sulfur monoxide anion 2ΠC∞v
602 SO+ sulfur monoxide cation 2ΠC∞v
603 S2 Sulfur diatomic 3ΣgD∞h
604 S2 Sulfur diatomic 1ΣD∞h
605 S2- sulfur diatomic anion 2ΠD∞h
606 S2+ sulfur diatomic cation 2ΠD∞h
607 SeO Selenium monoxide 3ΣC∞v
608 SeO Selenium monoxide 1?C∞v
609 SeO- selenium monoxide anion 2ΠC∞v
610 SeO+ selenium monoxide cation 2ΠC∞v
611 SeS Selenium monosulfide 3ΣC∞v
612 SeS- selenium monosulfide anion 2ΠC∞v
613 SeS+ selenium monosulfide cation 2ΠC∞v
614 Se2 Selenium diatomic 3ΣgD∞h
615 Se2 Selenium diatomic 1Σg+D∞h
616 Se2- selenium diatomic anion 2ΠD∞h
617 Se2+ selenium diatomic cation 2ΠgD∞h
618 LiOH lithium hydroxide 1ΣC∞v
619 NaOH sodium hydroxide 1ΣC∞v
620 KOH Potassium hydroxide 1ΣC∞v
621 BeOH beryllium monohydroxide 2A'Cs
622 MgOH magnesium hydroxide 2A'Cs
623 HBO Boron hydride oxide 1ΣC∞v
624 HBS hydrogen boron sulfide 1ΣC∞v
625 COH Hydroxymethylidyne   
626 COH+ Carbon Monoxide, protonated 1ΣC∞v
627 HCO Formyl radical 2A'Cs
628 HCO- formyl anion 1A'Cs
629 HCO+ Formyl cation 1ΣC∞v
630 HCS Thioformyl radical 2A'Cs
631 HCS- Thioformyl anion 1A'Cs
632 HCS+ Thioformyl cation 1ΣC∞v
633 HNO Nitrosyl hydride 1A'Cs
634 HNO- Nitrosyl hydride anion 2A"Cs
635 HNO+ Nitrosyl hydride cation 2A'Cs
636 NOH Hydroxyimidogen 3A"Cs
637 NOH+ O-protonated nitric oxide 2A'Cs
638 HNS Sulfur imide 1A'Cs
639 HNS- Sulfur imide anion 2ACs
640 HO2 Hydroperoxy radical 2A"Cs
641 HO2- Hydroperoxy anion 1A'Cs
642 HO2+ Hydroperoxy cation 3A"Cs
643 HO2+ Hydroperoxy cation 1A'Cs
644 HSO+ Sulfur Monoxide, S-protonated   
645 SOH Sulfur Hydroxide   
646 SOH+ Sulfur Monoxide, protonated   
647 HS2 Thiosulfeno radical 2A"Cs
648 H2CO Formaldehyde 1A1C2v
649 H2CO- formaldehyde anion 2A'Cs
650 H2CO- formaldehyde anion   
651 H2CO+ formaldehyde cation 2B2C2v
652 HOCH hydroxycarbene 1A'CS trans
653 HOCH hydroxycarbene 1A'CS cis
654 H2CS Thioformaldehyde 1A1C2v
655 H2CS- thioformaldehyde anion   
656 H2CS- thioformaldehyde anion   
657 H2CS+ thioformaldehyde cation 2B2C2v
658 H2CSe Selenoformaldehyde   
659 H2NO nitroxide 2B1C2v
660 H2NO nitroxide 2A'Cs
661 H2O2 Hydrogen peroxide 1AC2
662 H2O2 Hydrogen peroxide 1AgC2h
663 H2O2+ Hydrogen peroxide cation 2BgC2h
664 H2O2+ Hydrogen peroxide cation 2A1C2v
665 H2OO water oxide   
666 HOSH hydrogen thioperoxide   
667 H2S2 Disulfane 1AC2
668 H2S2+ hydrogen disulfide cation 2BgC2h
669 H2Se2 hydrogen diselenide   
670 CH2OH Hydroxymethyl radical 2AC1
671 CH2OH+ hydroxymethyl cation 1A'Cs
672 CH3O Methoxy radical 2A'C1
673 CH3O- methoxy anion 1A1C3v
674 CH3O+ Methoxy cation 3A1C3v
675 CH3S thiomethoxy 2A'C3v
676 H2CSH+ Thioformaldehyde, protonated 1A'Cs
677 NH2OH hydroxylamine 1A'Cs
678 NH2OH+ Hydroxylamine cation   
679 NH3O Ammonia Oxide 1A1C3v
680 H2POH Phosphinous acid 1A1'CS trans
681 H2POH Phosphinous acid 1A1'CS cis
682 H3PO Phosphine oxide 1A1C3v
683 NH2SH Thiohydroxylamine   
684 NH2SH Thiohydroxylamine   
685 NH3S sulfidoazane   
686 H3O2+ hydrogen peroxide, protonated 1A'Cs
687 CH3OH Methyl alcohol 1A'Cs
688 CH3OH- Methyl alcohol anion 2A'Cs
689 CH3OH- Methyl alcohol anion 2A'CS eclipsed
690 CH3OH+ Methyl alcohol cation 2A"Cs
691 CH3OH+ Methyl alcohol cation 2AC1
692 CH3SH Methanethiol 1A'Cs
693 CH3SH+ Methanethiol cation 2A"Cs
694 SiH3OH silanol   
695 CH3SeH Methane selenol 1A'Cs
696 NH2OH2+ protonated hydroxylamine   
697 NH3OH+ N-protonated hydroxylamine   
698 H2OH2O water dimer 1A'Cs
699 CH3OH2+ Methanol, protonated 1A'Cs
700 CH3SH2+ protonated methylsulfide 1A'Cs
701 H2ONH3 Water Ammonia Dimer 1A'C1
702 H5O2+ Dihydroxonium ion 1AC2
703 LiF lithium fluoride 1ΣC∞v
704 LiCl lithium chloride 1ΣC∞v
705 LiCl- lithium chloride anion 2ΣC∞v
706 LiCl+ lithium chloride cation 2ΠC∞v
707 NaF sodium fluoride 1ΣC∞v
708 NaF- sodium fluoride anion 2ΣC∞v
709 NaF+ sodium fluoride cation 2ΣC∞v
710 KF Potassium Fluoride 1ΣC∞v
711 NaCl Sodium Chloride 1ΣC∞v
712 NaCl- sodium chloride anion 2ΣC∞v
713 NaCl+ sodium chloride cation 2ΠC∞v
714 KCl Potassium Chloride 1ΣC∞v
715 CuF Copper monofluoride 1ΣC∞v
716 LiBr Lithium Bromide 1ΣC∞v
717 LiBr- lithium bromide anion 2ΣC∞v
718 LiBr+ lithium bromide cation 2ΠC∞v
719 CuCl Copper monochloride 1ΣC∞v
720 NaBr Sodium Bromide 1ΣC∞v
721 NaBr- sodium bromide anion 2ΣC∞v
722 NaBr+ sodium bromide cation 2ΠC∞v
723 KBr Potassium Bromide 1ΣC∞v
724 LiF- lithium fluoride anion 2ΣC∞v
725 LiF+ lithium fluoride cation 2ΠC∞v
726 BeF Beryllium monofluoride 2ΣC∞v
727 BeF- Beryllium monofluoride anion 1ΣC∞v
728 BeF+ Beryllium monofluoride cation 1ΣC∞v
729 BeCl beryllium monochloride 2ΣC∞v
730 MgF Magnesium monofluoride 2ΣC∞v
731 MgF- magnesium fluoride anion 1ΣC∞v
732 MgF+ magnesium fluoride cation 1ΣC∞v
733 CaF Calcium monofluoride 2ΣC∞v
734 MgCl magnesium monochloride 2ΣC∞v
735 MgCl- magnesium monochloride anion 1ΣC∞v
736 MgCl+ magnesium monochloride cation 1ΣC∞v
737 CaCl calcium monochloride 2ΣC∞v
738 TiCl Titanium Monochloride 4ΣC∞v
739 ZnF Zinc monofluoride 2ΣC∞v
740 ZnCl Zinc monochloride 2ΣC∞v
741 CaBr Calcium monobromide   
742 BeCl- beryllium monochloride anion 1ΣC∞v
743 BeCl+ beryllium monochloride cation 1ΣC∞v
744 BF Boron monofluoride 1ΣC∞v
745 BF- Boron monofluoride anion 2ΠC∞v
746 BF+ Boron monofluoride cation 2ΣC∞v
747 AlF Aluminum monofluoride 1Σ+C∞v
748 AlF- Aluminum monofluoride anion 2ΠC∞v
749 AlF+ Aluminum monofluoride cation 2ΣC∞v
750 BCl boron monochloride 1ΣC∞v
751 BCl- boron monochloride anion 2ΠC∞v
752 BCl+ boron monochloride cation 2ΣC∞v
753 AlCl Aluminum monochloride 1ΣC∞v
754 AlCl- aluminum monochloride anion 2ΠC∞v
755 AlCl+ aluminum monochloride cation 2ΣC∞v
756 BBr Boron monobromide 1ΣC∞v
757 GaF Gallium monofluoride 1ΣC∞v
758 GaF+ Gallium monofluoride cation 2ΣC∞v
759 AlBr Aluminum monobromide   
760 GaCl Gallium monochloride 1ΣGC∞v
761 GaCl+ Gallium monochloride cation 2ΣC∞v
762 GaBr Gallium monobromide   
763 CF Fluoromethylidyne 2ΠC∞v
764 CF- carbon monofluoride anion 3ΣC∞v
765 CF- carbon monofluoride anion 1ΣC∞v
766 CF+ carbon monofluoride cation 1ΣC∞v
767 CCl carbon monochloride 2ΠC∞v
768 CCl- carbon monochloride anion 3ΣC∞v
769 CCl+ carbon monochloride cation 1ΣC∞v
770 SiF silicon monofluoride 2ΠC∞v
771 SiF- silicon monofluoride anion 3ΣC∞v
772 SiF+ silicon monofluoride cation 1ΣC∞v
773 SiCl Clorosilylidyne 2ΠC∞v
774 SiCl- silicon monochloride anion 3ΣC∞v
775 SiCl+ silicon monochloride cation 1ΣC∞v
776 CBr Carbon monobromide 2ΠC∞v
777 GeF Germanium monofluoride 2ΠC∞v
778 GeF+ Germanium monofluoride cation 1ΣC∞v
779 GeCl Germanium monochloride 2ΠC∞v
780 GeCl+ Germanium monochloride cation   
781 SiBr Silicon monobromide 2ΠC∞v
782 SiBr+ Silicon monobromide cation   
783 NF nitrogen fluoride 3ΣC∞v
784 NF nitrogen fluoride 1ΣC∞v
785 NF- nitrogen monofluorine anion 2ΠC∞v
786 NF+ nitrogen monofluoirde cation 2ΠC∞v
787 NCl nitrogen monochloride 3ΣC∞v
788 NCl nitrogen monochloride 1ΣC∞v
789 NCl- nitrogen monochloride anion 2ΠC∞v
790 NCl+ nitrogen monochloride cation 2ΠC∞v
791 PF phosphorus monofluoride 3ΣC∞v
792 PF phosphorus monofluoride 1ΔC∞v
793 PF- phosphorus monofluoride anion 2ΠC∞v
794 PF+ phosphorus monofluoride cation 2ΠC∞v
795 PCl phosphorus chloride 3ΣC∞v
796 PCl phosphorus chloride 1ΣC∞v
797 PCl- phosphorus monochloride anion 2ΠC∞v
798 PCl+ phosphorus monochloride cation 2ΠC∞v
799 AsF Arsenic monofluoride 3ΣC∞v
800 AsF Arsenic monofluoride 1ΔC∞v
801 NBr nitrogen monobromide 3Σ-C∞v
802 AsCl Arsenic monochloride 3ΣC∞v
803 PBr Phosphorus monobromide   
804 FO Oxygen monofluoride 2ΠC∞v
805 FO- flourine oxide anion 1ΣC∞v
806 FO+ fluorine monoxide cation 3ΣC∞v
807 ClO Monochlorine monoxide 2ΠC∞v
808 ClO- chlorine monoxide anion 1ΣC∞v
809 ClO+ chlorine monoxide cation 3ΣC∞v
810 ClO+ chlorine monoxide cation 1ΣC∞v
811 SF Monosulfur monofluoride 2ΠC∞v
812 SF- sulfur monofluoride anion 1ΣC∞v
813 SF+ sulfur monofluoride cation 3ΣC∞v
814 SF+ sulfur monofluoride cation 1ΣC∞v
815 SCl sulfur monochloride 2ΠC∞v
816 SCl- sulfur monochloride anion 1ΣC∞v
817 SCl+ sulfur monochloride cation 3ΣgC∞v
818 SCl+ sulfur monochloride cation 1ΣC∞v
819 BrO Bromine monoxide 2ΠC∞v
820 BrO- Bromine monoxide anion 1ΣC∞v
821 BrO+ Bromine monoxide cation   
822 SeF Selenium monofluoride 2ΠC∞v
823 SBr Sulfur monobromide radical   
824 SBr+ Sulfur monobromide cation   
825 SeCl Selenium monochloride 2ΠC∞v
826 SeBr Selenium monobromide   
827 BrCl Bromine monochloride 1ΣC∞v
828 F2 Fluorine diatomic 1ΣgD∞h
829 F2- flourine diatomic anion 2ΣuD∞h
830 F2+ flourine diatomic cation 2ΠgD∞h
831 ClF Chlorine monofluoride 1Σ+C∞v
832 ClF- clorine monofluoride anion 2ΣC∞v
833 ClF+ clorine monofluoride cation 2ΠC∞v
834 Cl2 Chlorine diatomic 1ΣgD∞h
835 Cl2- chlorine diatomic anion 2ΣuD∞h
836 Cl2+ chlorine diatomic cation 2ΠgD∞h
837 BrF Bromine monofluoride 1ΣC∞v
838 BrF- bromine fluoride anion 2ΣC∞v
839 BrF+ bromine fluoride cation 2ΠC∞v
840 BrCl- bromine chloride anion 2ΣC∞v
841 BrCl+ bromine chloride cation 2ΠC∞v
842 Br2 Bromine diatomic 1ΣgD∞h
843 Br2- bromine diatomic anion 2ΣuD∞h
844 Br2+ bromine diatomic cation 2ΠgD∞h
845 HCF Fluoromethylene 1A'Cs
846 HCF Fluoromethylene 3A"Cs
847 HCCl Chloromethylene 1A'Cs
848 HCCl Chloromethylene 3A"Cs
849 HSiF fluorosilylene   
850 HSiCl Chlorosilylene   
851 HSiBr monobromosilylene   
852 CHBr bromomethylene 1A'Cs
853 CHBr bromomethylene 3A"Cs
854 HOF Hypofluorous acid 1A'Cs
855 DOCl Hypochlorous acid-d 1A'Cs
856 HOCl hypochlorous acid 1A'Cs
857 HOCl+ hypochlorous acid cation   
858 HOBr Hypobromous acid 1A'Cs
859 HOBr+ Hypobromous acid cation 2A"Cs
860 F2H+ Fluorine, protonated 1A'Cs
861 FHF- Hydrogen difluoride anion 1ΣgD∞h
862 ClFH+ Chlorine fluoride, F-protonated   
863 FClH+ Chlorine fluoride, Cl-protonated   
864 Cl2H+ Chlorine, protonated 1A'Cs
865 CH2Br bromomethyl radical 2A'Cs
866 CH2Br bromomethyl radical   
867 CH2F fluoromethyl radical 2ACs
868 CH2F+ fluoromethyl cation   
869 CH2Cl+ chloromethyl cation   
870 CH2Cl chloromethyl radical 2A'Cs
871 CH2Cl chloromethyl radical 2B1C2v
872 NH2F monofluoroamine 1A'Cs
873 NH2Cl chloramine 1A'Cs
874 CH3F+ methyl fluoride cation   
875 CD3F methylfluoride-d3 1A1C3v
876 CH3F Methyl fluoride 1A1C3v
877 CD3Cl methyl chloride d3 1A1C3v
878 CH3Cl Methyl chloride 1A1C3v
879 SiH3F monofluorosilane 1A1C3v
880 SiH3Cl chlorosilane 1A1C1
881 CH3Br methyl bromide 1A1C3v
882 GeH3F monofluorogermane   
883 GeH3Cl monochlorogermane   
884 SiH3Br bromosilane 1A1C3v
885 NH3Cl+ protonated monochloroammonia   
886 CH3ClH+ methyl chloride, protonated   
887 NH4Cl Ammonium chloride   
888 LiNe+ Lithium Neon cation   
889 Ne2 Neon diatomic 1ΣgD∞h
890 Ne2+ Neon diatomic cation 2ΣuD∞h
891 Ar2 Argon diatomic 1SgD∞h
892 Ar2+ Argon diatomic cation 2ΣuD∞h
893 Li3 Lithium trimer 2B2C2v
894 Li3+ Lithium trimer cation 1A1'D3h
895 C3 carbon trimer 1ΣgD∞h
896 C3+ carbon trimer cation 2ΣuD∞h
897 SiC2 Silicon dicarbide   
898 C3H3 cyclopropenyl radical 2A'Cs
899 C3H3 Propargyl radical 2B1Cs
900 C3H3- Propargyl anion 1A'Cs
901 C3H3+ cyclopropenyl cation 1A1D3h
902 C3H3+ Propargyl cation 1A1C2v
903 C3H4 cyclopropene 1A1C2v
904 CH2CCH2 allene 1A1D2d
905 CH3CCH propyne 1A'C3v
906 C3H5 Allyl radical 2A2C2v
907 C3H5+ Allyl cation 1A1C2v
908 CH3CHCH 1-propenyl radical 2A'Cs
909 Zn(CH3)2 dimethyl zinc 1A1'D3h
910 C3H6 Cyclopropane 1A1'D3h
911 CH2CHCH3 Propene 1A'Cs
912 C3H7 n-Propyl radical 2A"C1
913 C3H7+ cyclopropane, protonated   
914 CH3CHCH3 Isopropyl radical 2AC2
915 CH3CHCH3+ Isopropyl cation 1AC2
916 C3H8 Propane 1A1C2v
917 SiH2(CH3)2 dimethylsilane 1A1C2v
918 Si3H8 trisilane   
919 LiCN lithium cyanide 1ΣC*V LiCN
920 LiCN lithium cyanide 1A'Cs
921 LiCN lithium cyanide 1ΣC*V LiNC
922 NaCN Sodium Cyanide 1ΣC∞v
923 NaCN Sodium Cyanide 1ACs
924 KCN Potassium cyanide 1ΣC∞v
925 KCN Potassium cyanide 1A'Cs
926 CuCN Copper cyanide 1ΣC∞v
927 CuCN Copper cyanide 3ΠCs
928 ZnCN Zinc monocyanide 2ΣC∞v
929 ZnNC Zinc isocyanide 2ΣC∞v
930 AlCN Aluminum monocyanide   
931 AlNC Aluminum isocyanide   
932 CN2 3H-Diazirin-3-ylidene 1A1C2v
933 CNN Diazocarbene   
934 NCN Cyanoimidogen 3ΣgD∞h
935 NCN Cyanoimidogen 1ΣgD∞h
936 N3 azide radical 2ΠgD∞h
937 N3- azide anion 1ΣGD∞h
938 N3+ azide cation 3ΣgD∞h
939 N3+ azide cation 3ΣC∞v
940 HCCN cyanomethylene 3A"Cs
941 HCCN cyanomethylene   
942 HCNN diazomethyl radical   
943 HN3 hydrogen azide 1A'Cs
944 HN3+ Hydrazoic acid cation   
945 HNCNH diiminomethane 1AC2
946 CH2N2 diazirine 1A1C2v
947 CH2NN diazomethane 1A1C2v
948 NH2CN cyanamide 1A'Cs
949 NH2CN cyanamide 1A1C2v
950 HNNNH+ 1,2-Triazadienium   
951 NH2NN+ hydrazoic acid, protonated   
952 CH3CN Acetonitrile 1A1C3v
953 CH3CN- acetonitrile anion 2EC3v
954 CH3CN+ Acetonitrile cation 2A"Cs
955 CH3NC methyl isocyanide 1A1C3v
956 CHNCH2 2H-Azirine   
957 CHNHCH 1H-Azirine   
958 H2CCNH Ethenimine   
959 H2CNCH methyleneaminomethylene   
960 HCCNH2 Ethynamine   
961 HCNCH2+ 2H-Azirine cation   
962 HNCNH2+ diiminomethane, protonated 1A'Cs
963 NCNH3+ Cyanamide, protonated 1A1C3v
964 NH2CNH+ cyanamide, cn protonated   
965 NH3CN+ cyanamide, amine protonated   
966 CH2CHNH vinylazine 2A"CS cis
967 CH2CHNH vinylazine 2A"CS trans
968 CH3CHN methylmethaniminyl radical 2A'Cs
969 NHCHNH2 aminomethanimine 1AC1
970 C2H5N Aziridine 1A'C1
971 CH2CHNH2 aminoethene 1AC1
972 CH2NCH3 N-methylmethanimine 1A'Cs
973 CH3CHNH ethanimine 1A'CS NH up
974 CH3CHNH ethanimine 1A'CS NH down
975 C2H5NH+ Protonated Aziridine 1A1C2v
976 C2H6N+ aziridine, protonated 1A1C2v
977 NH2CH2NH2 diaminomethane 1A1C2v
978 CH3CH2NH2 Ethylamine 1A'Cs
979 CH3CH2NH2 Ethylamine   
980 CH3NHCH3 Dimethylamine 1A'Cs
981 CH3PHCH3 dimethylphosphine 1A'Cs
982 (CH3)2NH2+ dimethylammonium cation 1A1C2v
983 CH3CH2NH3+ ethylamine, protonated 1A'Cs
984 Li2O+ dilithium oxide cation 2ΠD∞h
985 Li2S dilithium sulfide 1A1C2v
986 Na2O disodium monoxide 1ΣgLinear
987 LiO2 Lithium dioxide   
988 NaO2 Sodium superoxide   
989 CCO Dicarbon monoxide 3ΣC∞v
990 CCO Dicarbon monoxide 1ΠC∞v
991 CNO- fulminate 1ΣC∞v
992 NCO isocyanato radical 2ΠC∞v
993 NCO- cyanate 1ΣC∞v
994 SCN thiocyanato radical 2ΠC∞v
995 SCN- thiocyanide anion 1ΣC∞v
996 BO2 Boron dioxide 2A'D∞h
997 BO2- Boron dioxide anion 1ΣgD∞h
998 BO2+ Boron dioxide cation 3ΣgD∞h
999 N2O Nitrous oxide 1ΣC∞v
1000 N2O- Nitrous oxide anion 2A'Cs
1001 N2O+ Nitrous oxide cation 2ΠC∞v
1002 NNS Nitrogen sulfide 1ΣC∞v
1003 PPO Phosphorus oxide phosphide 1ΣC∞v
1004 CO2 Carbon dioxide 1ΣgD∞h
1005 CO2- Carbon dioxide anion 2A1C2v
1006 CO2+ Carbon dioxide cation 2ΠgD∞h
1007 CO2+ Carbon dioxide cation 2ΠC∞v
1008 OCS Carbonyl sulfide 1ΣC∞v
1009 OCS+ Carbonyl sulfide cation 2ΠC∞v
1010 SiO2 silicon dioxide 1ΣgD∞h
1011 CS2 Carbon disulfide 1ΣgD∞h
1012 CS2- Carbon disulfide anion 2A1C2v
1013 CS2+ Carbon disulfide cation 2ΠD∞h
1014 TiO2 Titanium dioxide 1A1C2v
1015 SiS2 Silicon disulfide 1ΣGD∞h
1016 GeO2 Germanium dioxide 1ΣgD∞h
1017 OCSe Carbonyl selenide 1ΣC∞v
1018 SCSe Carbon sulfide selenide   
1019 GeS2 Germanium disulfide 1ΣGD∞h
1020 NO2 Nitrogen dioxide 2A1C2v
1021 NO2- Nitrogen dioxide anion 1A1C2v
1022 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1023 NSO sulfinyl amidogen   
1024 PO2 Phosphorus dioxide 2A1C2v
1025 PO2- Phosphorus dioxide anion 1A1C2v
1026 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1027 SNO Nitrogen oxide sulfide   
1028 AsO2 Aresenic dioxide 2A1C2v
1029 O3 Ozone 1A1Cs
1030 O3- Ozone anion 2B1C2v
1031 O3+ Ozone cation 2A1C2v
1032 SO2 Sulfur dioxide 1A1C2v
1033 SO2- Sulfur dioxide anion 2B1C2v
1034 SO2+ Sulfur dioxide cation 2A1C2v
1035 SSO Disulfur monoxide 1A'Cs
1036 S3 Sulfur trimer 1A1C2v
1037 S3 Sulfur trimer   
1038 S3- Sulfur trimer anion 2B1C2v
1039 S3+ Sulfur trimer cation 2B2C2v
1040 SeO2 Selenium dioxide 1A1C2v
1041 SeO2+ Selenium dioxide cation 2A1C2v
1042 HCCO ketenyl radical 2ΠC∞v
1043 HCNO fulminic acid 1ΣC∞v
1044 HNCO Isocyanic acid 1A'Cs
1045 HOCN cyanic acid 1A'Cs
1046 HNCS Isothiocyanic acid   
1047 HSCN thiocyanic acid 1A'Cs
1048 HCO2- formate anion 1A1C2v
1049 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1050 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1051 HCOO formate neutral radical 2A'Cs
1052 HOCO Hydrocarboxyl radical 1A'cis
1053 HOCO Hydrocarboxyl radical 1A'trans
1054 HOCO+ Hydrocarboxyl cation 1A'Cs
1055 HNO2 Nitrous acid 1A'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 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1066 Mg(OH)2 Magnesium dihydroxide 1AC2
1067 NH2NO Nitrosamide 1AC1
1068 CH2O2 Dioxirane 1A1C2v
1069 H2COO Dioxymethyl radical 2A'Cs
1070 H2COO+ dioxymethyl cation 2A'Cs
1071 HCOOH Formic acid 1A'Cs
1072 HCOOH Formic acid   
1073 H2O3 Hydrogen trioxide 1AC2
1074 HSSSH trisulfane 1AC2
1075 HSSSH trisulfane 1A'Cs
1076 NaOCH3 Sodium methoxide 1A1C3v
1077 CH2BOH hydroxy(methylene)borane 1A'Cs
1078 BH3CO Borane carbonyl 1A1C3v
1079 CH3BO Borane, methyloxo- 1A1C3v
1080 CH2CHO Vinyloxy radical 2A"Cs
1081 CH2COH+ ketene, protonated   
1082 CH3CO Acetyl radical 2A'Cs
1083 CH3CO+ acetyl cation 1A1C3v
1084 CH2NOH formaldoxime 1A'Cs
1085 CH3NO nitrosomethane 1A'Cs
1086 CHONH2 formamide 1A'Planar
1087 CHONH2 formamide 1ANon-Planar
1088 CNOH3 1,2-oxaziridine 1AC1
1089 HOCHNH hydroxymethylimine 1A'CS H all up
1090 HOCHNH hydroxymethylimine 1A'CS OH down
1091 HOCHNH hydroxymethylimine 1A'CS CH up
1092 CHSNH2 thioformamide   
1093 NHCHSH Methanimidothioic acid   
1094 CH2OOH CH2OOH radical 2AC1
1095 CH3OO methylperoxy radical 2A"Cs
1096 CH3OO- methylperoxy anion 1A'Cs
1097 CH3OO+ methylperoxy cation 1A'Cs
1098 C2H4O Ethylene oxide 1A1C2v
1099 C2H4O+ ethylene oxide cation   
1100 CH2CHOH ethenol 1A'Cs
1101 CH3CHO Acetaldehyde 1A'Cs
1102 CH3CHO+ acetaldehyde cation   
1103 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1104 C2H4S Thiirane 1A1C2v
1105 CH2CHSH Ethenethiol   
1106 CH3CHS Thioacetaldehyde 1A'C1
1107 H2CONH2+ protonated formamide 1A'Cs
1108 NH2CHOH+ Formamide, O-protonated   
1109 CH2(OH)2 methanediol 1AC2
1110 CH3OOH Methyl peroxide 1AC1
1111 CH3SSH Hydrogen methyl disulfide   
1112 HSCH2SH Methanedithiol   
1113 H2OH2CO water formaldehyde dimer 1AC1
1114 C2H4OH+ ethylene oxide, protonated 1A'Cs
1115 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1116 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1117 CH3CH2O Ethoxy radical 2A'Cs
1118 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1119 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1120 CH3OCH2 methoxymethyl radical 2AC1
1121 NH2CH2OH aminomethanol   
1122 CH3CH2OH Ethanol 1A'Cs
1123 CH3OCH3 Dimethyl ether 1A1C2v
1124 CH3CH2SH ethanethiol 1A'Cs
1125 CH3CH2SH ethanethiol 1AC1
1126 CH3SCH3 Dimethyl sulfide 1A1C2v
1127 CH3SCH3+ dimethyl sulfide cation   
1128 CH3SeCH3 dimethylselenide 1A1C2v
1129 CH3OHH2O methanol water dimer 1A'C1
1130 H2OCH3OH water methanol dimer 1AC1
1131 CuF2 Copper difluoride 2ΠgD∞h
1132 ZnF2 Zinc difluoride 1ΣGD∞h
1133 CNF iso cyanogen fluoride 1ΣC∞v
1134 FCN Cyanogen fluoride 1ΣC∞v
1135 ClCN chlorocyanogen 1ΣC∞v
1136 BrCN Cyanogen bromide 1ΣC∞v
1137 FBO Boron monofluoride monoxide   
1138 BeF2 Beryllium fluoride 1ΣgD∞h
1139 MgF2 Magnesium fluoride 1ΣgD∞h
1140 BeCl2 Beryllium chloride 1ΣgD∞h
1141 MgCl2 Magnesium dichloride 1ΣgC2v
1142 CaCl2 Calcium Chloride 1ΣgD∞h
1143 ZnCl2 Zinc dichloride 1ΣGD∞h
1144 BeBr2 Beryllium bromide   
1145 CaBr2 Calcium dibromide   
1146 CaF2 Calcium difluoride 1ΣgC2v
1147 FCO Carbonyl fluoride 2A'Cs
1148 FCO+ Carbonyl fluoride cation 1ΣC∞v
1149 ClCO carbonyl monochloride 2A'Cs
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+ Fluorine dioxide cation   
1174 ClOO chloroperoxy radical 2A"Cs
1175 ClOO+ chloroperoxy cation 1A'Cs
1176 OClO Chlorine dioxide 2B1D∞h
1177 OClO- Chlorine dioxide anion 1A'Cs
1178 OClO+ Chlorine dioxide cation 1A1C2v
1179 ClSO Sulfur chloride oxide 2A"Cs
1180 ClS2 Sulfur chloride 2A"Cs
1181 BrOO Bromine dioxide   
1182 OBrO Bromine dioxide radical 2B1C2v
1183 NF2 Difluoroamino radical 2B1C2v
1184 NF2+ Difluoroamino cation 1A1C2v
1185 PF2 Phosphorus difluoride   
1186 PF2+ Phosphorus difluoride cation   
1187 FClO chlorosyl fluoride 1A'Cs
1188 F2O Difluorine monoxide 1A1C2v
1189 ClOF Chlorine hypofluorite 1A'Cs
1190 SF2 sulfur difluoride 1A1C2v
1191 SF2- sulfur difluoride anion 2A'Cs
1192 SF2+ sulfur difluoride cation 2B1C2v
1193 Cl2O Dichlorine monoxide 1A1C2v
1194 SCl2 Sulfur dichloride 1A1C2v
1195 SeF2 Selenium difluoride   
1196 BrOCl Bromine hypochlorite 1A'Cs
1197 SeCl2 Selenium Dichloride   
1198 SBr2 Sulfur dibromide   
1199 SeBr2 Selenium dibromide   
1200 BrOBr Bromine oxide 1A1C2v
1201 F3- trifluoride anion 1ΣgD∞h
1202 F3- trifluoride anion 1ΣC∞v
1203 Cl3- trichloride anion 1ΣgD∞h
1204 Br3- tribromide anion   
1205 SFCl Sulfur chloride fluoride   
1206 HCCF Fluoroacetylene 1ΣC∞v
1207 HCCF+ fluoroacetylene cation 2ΠC∞v
1208 HCCCl Chloroacetylene 1ΣC∞v
1209 HCCBr bromoacetylene 1ΣC∞v
1210 HFCO formyl fluoride 1A'Cs
1211 HFCO+ formyl fluoride cation 2A'Cs
1212 COHCl Formyl chloride 1A'Cs
1213 COHBr Formyl bromide 1A'Cs
1214 BHF2 Difluoroborane 1A1C2v
1215 BHCl2 Borane, dichloro- 1A1C2v
1216 CHCl2 dichloromethyl radical 2B1C2v
1217 CHCl2 dichloromethyl radical 2A'Cs
1218 CHF2 difluoromethyl radical 2ACs
1219 CHF2+ difluoromethyl cation   
1220 CHFCl Chlorofluoromethyl radical   
1221 CHFCl+ Chlorofluoromethyl cation   
1222 CHCl2+ dichloromethyl cation   
1223 CHBr2 dibromomethyl radical   
1224 HOClO Chlorous acid 1AC1
1225 NHF2 difluoramine   
1226 NHCl2 dichloroamine   
1227 CH2F2 Methane, difluoro- 1A1C2v
1228 CH2FCl fluorochloromethane 1A'Cs
1229 SiH2F2 difluorosilane   
1230 CH2Cl2 Methylene chloride 1A1C2v
1231 CH2BrF Methane, bromofluoro- 1A'Cs
1232 CH2BrCl Methane, bromochloro- 1A'Cs
1233 CH2Br2 dibromomethane 1A1C2v
1234 SiH2Cl2 dichlorosilane 1A1C2v
1235 CH3MgBr Methyl Magnesium Bromide   
1236 CH2CHF Ethene, fluoro- 1A'Cs
1237 C2H3Cl Ethene, chloro- 1A'Cs
1238 C2H3Br vinyl bromide 1A'Cs
1239 CH2FOH fluoromethanol   
1240 CH3OCl methyl hypochlorite 1A'Cs
1241 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1242 CHClCH3 1-chloroethyl radical 2AC1
1243 C2H5F fluoroethane 1A'Cs
1244 CH3CH2Cl Ethyl chloride 1A'Cs
1245 C2H5Br Ethyl bromide 1A'Cs
1246 KrF2 Krypton difluoride 1ΣGD∞h
1247 B4H10 Tetraborane(10) 1A1C2v
1248 C4 Carbon tetramer 3ΣgD∞h
1249 C4 Carbon tetramer   
1250 C4+ Carbon tetramer cation 2ΠgD∞h
1251 C4H2 Diacetylene 1ΣgD∞h
1252 C4H2+ diacetlyene cation 2ΠgD∞h
1253 C2H3CCH 1-Buten-3-yne 1A'C1
1254 C4H4 cyclobutadiene 1AgD2h
1255 C4H4 Tetrahedrane   
1256 H2CCCCH2 Butatriene 1AgD2h
1257 C4H6 1-Methylcyclopropene 1AC1
1258 C4H6 Cyclobutene 1A1C2v
1259 C4H6 Methylenecyclopropane 1A1C2v
1260 CH2CCHCH3 1,2-Butadiene 1A'C1
1261 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1262 CH2CHCHCH2 1,3-Butadiene 1AC2
1263 CH3CCCH3 2-Butyne 1A1'D3h
1264 CHCCH2CH3 1-Butyne 1A'Cs
1265 CH3CHCHCH2 methylallyl radical 2A"Cs
1266 C4H8 methylcyclopropane 1A'Cs
1267 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1268 CH2CHCH2CH3 1-Butene 1AC1
1269 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1270 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1271 Al(CH3)3 trimethyl aluminum 1A'C3h
1272 C(CH3)3 Tert-butyl radical 2A"C3v
1273 CH3CHCH2CH3 2-Butyl radical 1AC1
1274 CH3CH(CH3)CH3 Isobutane 1A1C3v
1275 CH3CH2CH2CH3 Butane 1AgAnti
1276 CH3CH2CH2CH3 Butane 1AGauche
1277 Li3N trilithium nitride 1A'D3h
1278 Li3N trilithium nitride 1A1C3v
1279 C2N2 Cyanogen 1ΣgD∞h
1280 C2N2+ Cyanogen cation 2ΠgD∞h
1281 P4 Phosphorus tetramer 1A1Td
1282 As4 Arsenic tetramer 1A1Td
1283 HCCCN Cyanoacetylene 1ΣC∞v
1284 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1285 H2CNCN cyanamide, methylene   
1286 HNCCNH Ethenediimine   
1287 C3H3N acrylonitrile 1A'Cs
1288 C3H3N+ acrylonitrile cation 2A"Cs
1289 CH3N3 methyl azide 1A'Cs
1290 NH2CCNH2 Diaminoacetylene 1AC2
1291 NH2CCNH2 Diaminoacetylene 1A1D2d
1292 NH2CH2CN Aminoacetonitrile 1A'Cs
1293 CH3NHN2+ methyl azide, protonated 1AC1
1294 C2H5CN ethyl cyanide 1A'Cs
1295 CH5N3 Guanidine 1AC1
1296 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1297 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1298 H2NCHCHNH2 diaminoethylene   
1299 CH6N3+ guanidinium 1A1'D3h
1300 CH6N3+ guanidinium 1A1D3
1301 C3H7N Cyclopropylamine 1A'C1
1302 CH7N3 triaminomethane   
1303 C4H8 cyclobutane 1A1D2d
1304 C2H8N2 Ethylenediamine 1AgC2h
1305 CH3NHNHCH3 dimethyl hydrazine 1AC2
1306 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1307 N(CH3)3 Trimethylamine 1A1C3v
1308 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1309 P(CH3)3 trimethylphosphine 1A1C3v
1310 N(SiH3)3 trisilylamine   
1311 As(CH3)3 trimethyl arsine 1A1C3v
1312 (CH3)3NH+ protonated trimethyl amine   
1313 C3H7NH3+ n-propylamine, protonated 1A'Cs
1314 Li2O2 dilithium dioxide   
1315 Na2O2 disodium dioxide   
1316 K2O2 dipotassium dioxide   
1317 C3O Tricarbon monoxide 1ΣC∞v
1318 B2O2 Diboron dioxide 1ΣgD∞h
1319 ONNO NO dimer 1Agtrans C2H
1320 ONNO NO dimer 1A1cis C2V
1321 S2N2 Disulfur dinitride 1AGD2h
1322 CO3 Carbon trioxide 1A1C2v
1323 CO3-- carbonate 1A1'D3h
1324 CS3-- Carbonotrithioate   
1325 NO3 Nitrogen trioxide 2A1'all bonds equal
1326 NO3- nitrate anion 1A1'D3h
1327 NO3+ nitrogen trioxide cation 1A1C2v
1328 NO3+ nitrogen trioxide cation 1A1'D3h
1329 SO3 Sulfur trioxide 1A1'D3h
1330 SO3- Sulfur trioxide anion 2A1pyramidal
1331 SO3- Sulfur trioxide anion 2A2"planar
1332 SO3-- Sulfate dianion   
1333 SO3+ Sulfur trioxide cation 2A2'D3h
1334 SeO3 selenium trioxide 1A1'D3h
1335 S4 Sulfur tetramer   
1336 S4 Sulfur tetramer   
1337 S4 Sulfur tetramer   
1338 HCO3- bicarbonate anion   
1339 HNO3 Nitric acid 1A'Cs
1340 HSO3 Hydroxysulfonyl radical 2AC1
1341 NH2NO2 nitramide 1A'Cs
1342 C3H2O Propadienal   
1343 C3H2O Propadienal   
1344 C2H2O2 Ethanedial 1AgC2h
1345 H2CO3 Carbonic acid 1A1C2v
1346 H2NO3+ Nitric Acid, Protonated 1A1C2v
1347 H2SO3 Sulfurous acid 1A'Cs
1348 H2SO3 Sulfurous acid 1A'Cs
1349 CH3NCO methylisocyante   
1350 HOCH2CN cyanomethanol   
1351 CH3COO- acetate anion 1A'eclipsed
1352 CH3NO2 Methane, nitro- 1A'Cs
1353 CH3ONO Methyl nitrite 1A'C1
1354 NH2COOH Carbamic acid 1A'Cs
1355 NH2COOH Carbamic acid 1AC1
1356 H3BO3 Boric acid 1A'C3h
1357 H3AlO3 Aluminum hydroxide   
1358 H3CO3+ carbonic acid, protonated 1A'C3h
1359 C3H4O allenol 1A'Cs
1360 C3H4O Cyclopropanone 1A1C2v
1361 CH2CHCHO Acrolein 1A'Cs
1362 CH2CHCHO Acrolein   
1363 NH2CONH2 Urea 1AC2
1364 NH2CONH2 Urea 1A'Cs
1365 NH2CONH2 Urea 1A1C2v
1366 NH2CSNH2 Thiourea 1AC2
1367 C2H4O2 1,3-dioxetane 1AgD2h
1368 CH3COOH Acetic acid 1A'Cs
1369 CH3OCHO methyl formate 1A'Cs
1370 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1371 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1372 NH3COOH+ protonated Carbamic acid 1A'Cs
1373 H2OHCOOH Water formic acid dimer 1 1AC1
1374 H2OHCOOH Water formic acid dimer 2 1AC1
1375 CH3COCH2 Acetonyl radical 2A"Cs
1376 CH2C(OH)NH2 1-amino vinyl alchohol   
1377 CH3C(OH)=NH Ethaninidic acid   
1378 CH3CHNOH Acetaldoxime 1A'CS trans
1379 CH3CHNOH Acetaldoxime 1A'CS cis
1380 CH3CONH2 Acetamide 1A'C1
1381 HCONHCH3 N-methylformamide 1A'CS cis
1382 HCONHCH3 N-methylformamide 1A'CS trans
1383 CH3CSNH2 Ethanethioamide   
1384 CH5N2O+ urea, N-protonated 1A'Cs
1385 H2NCOHNH2+ urea, protonated 1A'Cs
1386 C2H5OO ethylperoxy radical 2A'Cs
1387 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1388 C3H5OH Cyclopropanol 1AC1
1389 C3H6O 2-Propen-1-ol 1AC1
1390 C3H6O Acetone enol 1A'Cs
1391 C3H6O Oxetane 1A1C2v
1392 C3H6O Oxetane 1A'Cs
1393 C3H6O Propylene oxide 1AC1
1394 CH3CH2CHO Propanal 1A'Cs
1395 CH3COCH3 Acetone 1A1C2v
1396 CH3COCH3- acetone anion 2A'Cs
1397 C3H6S Thietane 1A'Cs
1398 C3H6S Thiirane, methyl- 1AC1
1399 CH3CSCH3 Thioacetone 1A1C2v
1400 C2H6O2 1,2-Ethanediol 1AgC2h
1401 CH3OOCH3 dimethylperoxide 1AgC2h
1402 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1403 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1404 CH3SSCH3 Disulfide, dimethyl 1AC2
1405 CH3COHCH3+ acetone, protonated   
1406 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1407 C3H7OH 1-Propanol 1A'Cs
1408 C3H7OH 1-Propanol   
1409 CH3CHOHCH3 Isopropyl alcohol 1AC1
1410 CH3OC2H5 Ethane, methoxy- 1A'Cs
1411 C3H7SH 1-Propanethiol 1A'Cs
1412 CH3CHSHCH3 2-Propanethiol 1A'Cs
1413 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1414 Li2F2 Lithium fluoride dimer   
1415 Na2Cl2 Disodium dichloride 1AgC2h
1416 C2F2 difluoroacetylene 1ΣgD∞h
1417 C2Cl2 dichloroacetylene 1ΣgC2h
1418 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1419 FNO2 Nitryl fluoride 1A1C2v
1420 FONO Nitrosyl hypofluorite 1A'CS cis
1421 ClNO2 Nitryl chloride 1A1C2v
1422 ClONO chlorine nitrite 1A'CS cis
1423 BrONO Bromine nitrite 1A'CS trans
1424 N2F2 (Z)-Difluorodiazene 1A1C2v
1425 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1426 CF2O Carbonic difluoride 1A1C2v
1427 CF2O+ Carbonic difluoride cation   
1428 COFCl Carbonic chloride fluoride 1A'Cs
1429 CCl2O Phosgene 1A1C2v
1430 Cl2CS Thiophosgene 1A1C2v
1431 COBr2 Carbonic dibromide 1A1C2v
1432 BF3 Borane, trifluoro- 1A'D3h
1433 BF3- Borane, trifluoro- anion 2A1D3h
1434 BF3- Borane, trifluoro- anion 2A1C3v
1435 BF3+ boron trifluoride cation 2A2'D3h
1436 BF3+ boron trifluoride cation 2B2C2v
1437 BF3+ boron trifluoride cation   
1438 AlF3 Aluminum trifluoride 1A1'D3h
1439 BClF2 Chlorodifluoroborane   
1440 AlF2Cl Aluminum chloride difluoride 1A1C2v
1441 ScF3 Scandium trifluoride 1A1'D3h
1442 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1443 BCl3 Borane, trichloro- 1A1'D3h
1444 BCl3+ Boron Trichloride cation   
1445 GaF3 Gallium trifluoride 1A1'D3h
1446 AlCl3 Aluminum trichloride 1A1'D3h
1447 GaCl3 Gallium trichloride 1A1'D3h
1448 BBr3 Boron tribromide 1A1'D3h
1449 ClO3- chlorate anion 1A1C3v
1450 BrO3- Bromate anion   
1451 CF3 Trifluoromethyl radical 2A1C3v
1452 CF3- Trifluoromethyl anion 1A1C3v
1453 CF3+ Trifluoromethyl cation 1A1'D3h
1454 CF2Cl difluorochloromethyl radical   
1455 SiF3 Silicon trifluoride radical 2A1C3v
1456 SiF3+ Silicon trifluoride cation 1A1'D3h
1457 CFCl2 dichlorofluoromethyl radical   
1458 CCl3 Trichloromethyl radical 2A1C3
1459 CCl3- Trichloromethyl anion 1A1C3v
1460 CCl3+ Trichloromethyl cation 1A1'D3h
1461 SiCl3 trichlorosilyl radical 2A1C3v
1462 SiCl3+ trichlorosilyl cation 1A1'D3h
1463 CBr3 tribromomethyl radical   
1464 FOOF Perfluoroperoxide 1AC2
1465 ClO2F Chloryl fluoride 1A'Cs
1466 F2SO Thionyl Fluoride 1A'Cs
1467 ClOOCl Dichlorine dioxide 1AC2
1468 FSSF Difluorodisulfane 1AC2
1469 S2F2 Thio-thionyl fluoride 1A'Cs
1470 SOCl2 thionyl chloride 1A'Cs
1471 SSCl2 Thiothionyl chloride   
1472 SeOCl2 selenium oxychloride 1A'Cs
1473 NF3 Nitrogen trifluoride 1A1C3v
1474 NF3- Nitrogen trifluoride anion 2ACs
1475 NF3+ Nitrogen trifluoride cation 2A1C3v
1476 PF3 Phosphorus trifluoride 1A1C3v
1477 NCl3 nitrogen trichloride 1A1C3v
1478 AsF3 Arsenic trifluoride 1A1C3v
1479 PCl3 Phosphorus trichloride 1A1C3v
1480 AsCl3 Arsenous trichloride 1A1C3v
1481 NBr3 Nitrogen Tribromide 1A1C3v
1482 PBr3 Phosphorus tribromide 1A1C3v
1483 ClSSCl Disulfur dichloride 1AC2
1484 SF3 Sulfur trifluoride 2A'Cs
1485 ClF3 Chlorine trifluoride 1A1C2v
1486 BrF3 Bromine trifluoride 1A1C2v
1487 HClO3 Chloric Acid 1A'Cs
1488 HClO3 Chloric Acid 1AC1
1489 CHF3 Methane, trifluoro- 1A1C3v
1490 CHF2Cl difluorochloromethane 1A'Cs
1491 SiHF3 trifluorosilane   
1492 CHFCl2 fluorodichloromethane 1A'Cs
1493 CDCl3 trichloromethane-d 1A1C3v
1494 CHCl3 Chloroform 1A1C3v
1495 CHBrF2 Methane, bromodifluoro- 1A'Cs
1496 SiHCl3 Trichlorosilane 1A1C3v
1497 CHFClBr fluorochlorobromomethane 1AC1
1498 CHBrCl2 Methane, bromodichloro- 1A'Cs
1499 CHBr2F dibromofluoromethane   
1500 CHClBr2 Methane, dibromochloro- 1A'Cs
1501 CHBr3 bromoform 1A1C3v
1502 NF3H+ protonated nitrogen trifluoride 1A1C3v
1503 AsF3H+ Arsenic trifluoride, protonated   
1504 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1505 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1506 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1507 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1508 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1509 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1510 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1511 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1512 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1513 C2H2Br2 1,1-dibromoethene   
1514 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1515 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1516 CH3COF Acetyl fluoride 1A'NULL
1517 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1518 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1519 CH3COCl Acetyl Chloride 1A'Cs
1520 C2H4F2 1,2-difluoroethane 1AgC2H anti
1521 C2H4F2 1,2-difluoroethane 1AC2 gauche
1522 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1523 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1524 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1525 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1526 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1527 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1528 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1529 CH2BrCH2Cl 1-bromo-2-chloroethane   
1530 CH2BrCH2Cl 1-bromo-2-chloroethane   
1531 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1532 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1533 CH2CHCH2F Allyl Fluoride   
1534 CH2CHCH2F Allyl Fluoride   
1535 CH3CHCHF trans-1-Fluoro-1-propene   
1536 C3H5Cl 1-Propene, 3-chloro- 1AC1
1537 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1538 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1539 CH2FCH2OH 2-fluoroethanol   
1540 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1541 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1542 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1543 CH2FCH2CH3 1-Fluoropropane   
1544 CH3CHFCH3 2-Fluoropropane 1A'Cs
1545 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1546 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1547 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1548 CH3CH2CH2Br n-propyl bromide 1A'Cs
1549 CH3CHBrCH3 i-propyl bromide 1A'Cs
1550 B5H9 pentaborane9   
1551 C5H5 cyclopentadienyl radical 2B1C2v
1552 C5H5- cylopentadienyl anion 1A1'D5h
1553 C5H6 1,3-Cyclopentadiene 1A1C2v
1554 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1555 C5H6 Cyclopropylacetylene 1A'C1
1556 C5H6 Propellane 1A1D3h
1557 C5H7 cyclopentenyl radical 2A2C2v
1558 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1559 C5H8 1,4-Pentadiene 1AC2
1560 C5H8 1-pentyne 1A'Cs
1561 C5H8 Bicyclo[1.1.1]pentane   
1562 C5H8 Cyclopentene 1A'Cs
1563 C5H8 Ethenylcyclopropane 1A'Cs
1564 CH3CCCH2CH3 2-Pentyne   
1565 C5H10 2-Butene, 2-methyl- 1A'Cs
1566 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1567 CH2CHCH2CH2CH3 1-pentene 1AC1
1568 Si(CH3)4 tetramethylsilane 1A1Td
1569 N2O3 Dinitrogen trioxide 1A'Cs
1570 C3H2N2 Malononitrile 1A1Cs
1571 CH2N4 1H-Tetrazole 1A'Cs
1572 C3H3N2 imidazolyl radical 2B1C2v
1573 C3H3N2- imidizolyl anion 1A1C2v
1574 C4H4N pyrrolide radical 2A2C2v
1575 C4H4N- pyrrolide anion 1A1C2v
1576 C3H4N2 1H-Imidazole 1A'Cs
1577 C3H4N2 1H-Pyrazole 1A'Cs
1578 C3H4N2 2H-Imidazole 1A1C2v
1579 C3H4N2 4H-Imidazole 1A'Cs
1580 C4H5N Pyrrole 1A1C2v
1581 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1582 C4H6N+ pyrrole, beta-protonated 1A'Cs
1583 C4H6N+ pyrrole, protonated 1A1C2v
1584 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1585 CH3CH2CH2CN Butanenitrile 1A'Cs
1586 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1587 C4H9N Pyrrolidine 1A'Cs
1588 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1589 NH(C2H5)2 diethylamine 1A'Cs
1590 NC4H12+ tetramethyl ammonium cation 1A1Td
1591 C3O2 Carbon suboxide 1ΣGD∞h
1592 C3O2+ Carbon suboxide cation 2ΠUD∞h
1593 B2O3 diboron trioxide   
1594 MgCO3 Magnesium Carbonate 1A1C2v
1595 BeCO3 Beryllium Carbonate 1A1C2v
1596 CaCO3 Calcium Carbonate 1A1C2v
1597 ONONO Nitrosyl nitrite 1A1C2v
1598 PO4--- phosphate 1A1Td
1599 SO4-- sulfate 1A1Td
1600 HOONO2 peroxy nitric acid 1AC1
1601 HSO4- bisulfate anion 1A'Cs
1602 C3H2O2 Propiolic acid 1A'Cs
1603 CHOCOOH oxo acetic acid 1A'Cs
1604 CHOOCHO diformyl ether   
1605 H2SeO4 Selenic acid 1AC2
1606 C3H3NO Isoxazole 1A'Cs
1607 C3H3NO Oxazole 1A'Cs
1608 C3H3NS Thiazole   
1609 H3PO4 Phosphoric Acid 1AC3
1610 C4H4O Furan 1A1C2
1611 CH3COCCH 3-butyn-2-one 1A'Cs
1612 C4H4Se selenophene   
1613 C3H4O2 β–Propiolactone 1A'Cs
1614 C3H4O2 Methyl glyoxal 1A'Cs
1615 C3H4O2 propanedial 1AC1
1616 C3H4O2 propenalol 1A'Cs
1617 HOCHCCHOH allenediol 1AC2
1618 C2H4O3 1,2,3-trioxolane 1A'Cs
1619 C2H4O3 trioxolane124 1AC2
1620 HOCH2COOH Hydroxyacetic acid 1ACs
1621 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1622 H2NCH2COOH Glycine 1A'Cs
1623 CH3SO2NH2 methanesulfonamide 1A'Cs
1624 C4H6O cis-2-butenal 1ACs
1625 C4H6O Furan, 2,5-dihydro- 1A1Cs
1626 CH2CHOCHCH2 Vinyl ether 1A1C2v
1627 CH2CHOCHCH2 Vinyl ether 1AC1
1628 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1629 CH2CHSCHCH2 Divinyl sulfide   
1630 C3H6O2 1,3-Dioxolane 1AC2
1631 CH3CH2COOH Propanoic Acid 1A'Cs
1632 CH3COOCH3 methyl acetate 1A'Cs
1633 HCOOC2H5 Ethyl formate 1A'Cs
1634 C2H6O2S Dimethyl sulfone 1A1C2v
1635 CH3SSSCH3 dimethyl trisulfide 1AC2
1636 C3H7NO dimethylformamide 1A'Cs
1637 C4H8O Cyclobutanol 1A'C1
1638 C4H8O Furan, tetrahydro- 1AC2
1639 CH3COCH2CH3 2-Butanone 1A'Cs
1640 C4H8S Thiophene, tetrahydro- 1AC1
1641 C3H8O2 1,3-Propanediol 1A1C1
1642 C3H8O2 1,3-Propanediol 1AC1
1643 C3H8O2 Methane, dimethoxy- 1AC2
1644 C3H8O2 Methane, dimethoxy- 1A1C2v
1645 C4H10O 1-Butanol 1A'Cs
1646 C4H10O 1-Propanol, 2-methyl- 1AC1
1647 C4H10O Methyl propyl ether 1AC1
1648 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1649 C4H9SH 1-Butanethiol   
1650 ClONO2 Chlorine nitrate 1A'Cs
1651 BrONO2 Bromine nitrate 1A'Cs
1652 TiCl4 Titanium tetrachloride 1A1Td
1653 ClO4- perchlorate anion 1A1Td
1654 BF4- tetrafluoroboron anion 1A1Td
1655 SO2F2 Sulfuryl fluoride 1A1C2v
1656 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1657 CF2Cl2 difluorodichloromethane 1A1C2v
1658 TiF4 Titanium tetrafluoride 1A1Td
1659 CF3Br Bromotrifluoromethane 1A1C3v
1660 GeF4 Germanium tetrafluoride 1A1Td
1661 CCl4 Carbon tetrachloride 1A1Td
1662 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1663 CBrCl2F bromodichlorofluoromethane   
1664 CBrCl3 Methane, bromotrichloro- 1A1C3v
1665 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1666 GeCl4 Germanium Tetrachloride 1A1Td
1667 CBr2ClF dibromochlorofluoromethane   
1668 CBr2Cl2 dibromodichloromethane 1A1C2v
1669 CFBr3 fluorotribromomethane 1A1C3v
1670 CBr3Cl tribromochloromethane 1A1C3v
1671 CBr4 Carbon tetrabromide 1A1Td
1672 SiBr4 Silicon tetrabromide 1A1Td
1673 ClOF3 Chlorine trifluoride oxide 1A'Cs
1674 SF4 Sulfur tetrafluoride 1A1C2v
1675 SeF4 Selenium tetrafluoride   
1676 SCl4 Sulfur tetrachloride   
1677 C2HF3 Trifluoroethylene 1A'Cs
1678 C2HF3+ Trifluoroethylene cation 2A"Cs
1679 HClO4 perchloric acid 1ACs
1680 CF3OH trifluoromethanol 1A'Cs
1681 CH2ClCCCl 1,3-dichloropropyne   
1682 CHClCCHCl 1,3-dichloroallene   
1683 CHCl2CCH 3,3-dichloropropyne   
1684 CHCl2CHO dichloroacetaldehyde 1AC1
1685 CHCl2CHO dichloroacetaldehyde   
1686 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1687 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1688 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1689 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1690 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1691 SiCl3CH3 methyltrichlorosilane 1A1C3v
1692 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1693 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1694 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1695 CH2FCH2CH2F 1,3-difluoropropane   
1696 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1697 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1698 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1699 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1700 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1701 C2H2N2O Furazan   
1702 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1703 NH3BF3 Amminetrifluoroboron 1A1C3v
1704 C6H2 hexatriyne 1ΣgD∞h
1705 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1706 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1707 C6H4 Benzyne 1A1C2v
1708 C6H5 phenyl 2A1C2v
1709 C6H5- phenyl anion 1A1C2v
1710 C6H6 Prismane   
1711 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1712 C6H6 2,4-Hexadiyne 1A1'D3h
1713 C6H6 Benzene 1A1gD6h
1714 C6H6 Benzvalene 1A1C2v
1715 C6H6 Dewar Benzene   
1716 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1717 C6H6 Trimethylenecycopropane 1A'D3h
1718 C6H6+ Benzene cation   
1719 C6H7+ benzene, protonated 1A1C2v
1720 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1721 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1722 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1723 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1724 C6H8 1,4-Cyclohexadiene 1AgC2v
1725 C6H8 3-Methylenecyclopentene 1AC1
1726 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1727 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1728 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1729 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1730 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1731 C6H10 1,4-Hexadiene, (E)- 1AC1
1732 C6H10 1,4-Hexadiene, (Z)- 1AC1
1733 C6H10 1,5-Hexadiene 1AgC2
1734 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1735 C6H10 1-Hexyne 1A'Cs
1736 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1737 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1738 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1739 C6H10 2-Hexyne 1A'C1
1740 C6H10 3-Hexyne 1A1C2v
1741 C6H10 cyclohexene 1AC2
1742 C6H10 Cyclopentene, 1-methyl- 1AC1
1743 C6H10 Cyclopentene, 3-methyl- 1AC1
1744 C6H10 Cyclopentene, 4-methyl- 1AC1
1745 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1746 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1747 C6H12 (E)-2-Hexene 1AC1
1748 C6H12 (E)-hex-3-ene 1AGCi
1749 C6H12 (Z)-3-methylpent-2-ene 1AC1
1750 C6H12 (Z)-hex-2-ene 1AC1
1751 C6H12 (Z)-hex-3-ene 1AC2
1752 C6H12 2,3-dimethylbut-1-ene 1A'C2
1753 C6H12 3-methylenepentane 1AC1
1754 C6H12 Cyclohexane 1A1gChair
1755 C6H12 Cyclohexane 1Atwist boat
1756 C6H12 Cyclopentane, methyl- 1AC1
1757 C6H12 hex-1-ene 1A'Cs
1758 C6H14 Butane, 2,2-dimethyl- 1A'C1
1759 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1760 C6H14 Hexane 1AgC2h
1761 C6H14 Pentane, 2-methyl- 1AC1
1762 C6H14 Pentane, 3-methyl- 1A'Cs
1763 C4N2 2-Butynedinitrile 1ΣgD∞h
1764 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1765 C4H2N2 Fumaronitrile 1AgC2h
1766 C2H2N4 sym-tetrazine 1AgD2h
1767 C3H3N3 1,3,5-Triazine 1A1'D3h
1768 CH3N5 5-Aminotetrazole 1AC1
1769 C4H4N2 1,3-Diazine 1A1C2v
1770 C4H4N2 Pyrazine 1AgD2h
1771 C4H4N2 Pyridazine 1A1C2v
1772 C4H4N2 Succinonitrile 1AgC2h
1773 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1774 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1775 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1776 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1777 C5H5N Pyridine 1A1C2v
1778 B3N3H6 borazine 1A1'D3h
1779 C6H6 Fulvene 1A1C2v
1780 C5H6N+ Pyridinium 1A1C2v
1781 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1782 C5H7N (E)-2-Pentenenitrile 1A'Cs
1783 C5H7N (E)-3-Pentenenitrile 1AC1
1784 C5H7N (Z)-2-Pentenenitrile 1AC1
1785 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1786 C5H7N Cyclobutanecarbonitrile 1A'Cs
1787 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1788 C5H9N Butanenitrile, 2-methyl- 1AC1
1789 C5H9N Pentanenitrile 1A'Cs
1790 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1791 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1792 C5H11N Cyclopentanamine 1A'Cs
1793 C5H11N Piperidine 1A'NH equatorial
1794 C5H11N Piperidine 1A'NH axial
1795 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1796 Li2CO3 Lithium Carbonate 1A1C2v
1797 C2O4-- oxalate anion 1A1D2d
1798 MgSO4 Magnesium Sulfate 1A1C2v
1799 N2O4 Dinitrogen tetroxide 1AgD2d
1800 C3H2O3 vinylene carbonate   
1801 C2H2O4 Oxalic Acid 1AgC2h
1802 C2H3NO3 Oxamic acid 1A'H out
1803 C2H3NO3 Oxamic acid 1A'H in
1804 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1805 C2H4N2O2 Oxalamide 1AgC2h
1806 C2H4N2S2 Ethanedithioamide 1AGC2h
1807 C2H4CO3 Ethylene carbonate 1A1C2v
1808 C2H4CO3 Ethylene carbonate 1AC2
1809 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1810 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1811 C4H5NO 3-Methylisoxazole 1AC1
1812 C4H5NO Isoxazole, 5-methyl- 1AC1
1813 C4H5NS 4-Methylthiazole 1AC1
1814 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1815 C5H6O 2H-Pyran   
1816 C5H6O 2-methylfuran 1A'Cs
1817 C5H6O 3-Methylfuran 1A'Cs
1818 C5H6O Pentadienal   
1819 C5H6S Thiophene, 2-methyl- 1A'Cs
1820 C5H6S Thiophene, 3-methyl- 1A'Cs
1821 C4H6O2 γ–Butyrolactone 1AC1
1822 C4H6O2 2,3-Butanedione 1AgC2h
1823 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1824 C4H6O2 Crotonic Acid 1A'Cs
1825 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1826 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1827 C4H6OS Vinyl sulfoxide 1A'Cs
1828 CH6N4S Carbonothioic dihydrazide 1AC2
1829 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1830 C2H6N2O2 Dimethylnitroamine 1AC1
1831 C3H6O3 1,3,5-Trioxane 1A1C1
1832 C3H6S3 1,3,5-Trithiane 1A1C3v
1833 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1834 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1835 C4H7NO 2-Pyrrolidinone 1AC1
1836 C4H7NO Ethoxyacetonitrile 1A'Cs
1837 C4H7NO Methacrylamide 1AC1
1838 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1839 C3H7ONO Propyl nitrite 1A'Cs
1840 C3H7ONO Propyl nitrite 1AC1
1841 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1842 CH3CH(NH2)COOH Alanine 1AC1
1843 CH3NHCH2COOH Sarcosine 1AC1
1844 NH2CH2CH2COOH β–alanine 1AC1
1845 NH2COOC2H5 Urethane 1AC1
1846 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1847 C5H8O Cyclopentanone 1AC2
1848 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1849 C5H8O Methyl cyclopropyl ketone 1A'Cs
1850 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1851 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1852 NH2CONHC2H5 Urea, ethyl- 1AC1
1853 C4H8O2 1,3-Dioxane 1A'Cs
1854 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1855 C4H8O2 1,4-Dioxane 1AgC2h
1856 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1857 C4H8O2 Ethyl acetate 1A'Cs
1858 C4H8OS s-Ethyl thioacetate 1AC1
1859 C3H8O3 1,2,3-Propanetriol 1AC1
1860 C3H8O2S (Methylsulfonyl)ethane 1AC1
1861 C4H9NO Butanamide 1AC1
1862 C4H9NO Propanamide, 2-methyl- 1AC1
1863 C5H10O 2-Butanone, 3-methyl- 1AC1
1864 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1865 C5H10O 2-methylbutyraldehyde 1AC1
1866 C5H10O 2-Pentanone 1A'Cs
1867 C5H10O 3-Pentanone 1A1C2v
1868 C5H10O Cyclopentanol 1AC1
1869 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1870 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1871 C5H10S 3-Ethylthio-1-propene 1A'C1
1872 C5H10S Cyclopentanethiol 1AC1
1873 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1874 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1875 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1876 C4H10O2 1,3-Butanediol 1AC1
1877 C4H10O2 1,4-Butanediol 1AgC2h
1878 C4H10OS Diethyl sulfoxide 1AC1
1879 C4H10S2 1,4-Butanedithiol 1AgC2h
1880 C4H11NO Diethylhydroxylamine 1A'Cs
1881 C5H12O 1-Butanol, 2-methyl- 1AC1
1882 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1883 C5H12O 1-Pentanol 1A'Cs
1884 C5H12O 3-Pentanol 1AC1
1885 C5H12O Butane, 1-methoxy- 1A'Cs
1886 C5H12O Propane, 1-ethoxy- 1A'Cs
1887 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1888 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1889 C5H12S 1-Pentanethiol 1A'C1
1890 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1891 C5H12S 2-Butanethiol, 2-methyl- 1AC1
1892 C5H12S Butane, 1-(methylthio)- 1A'Cs
1893 C5H12S Ethyl propyl sulfide 1A'Cs
1894 C5H12S Propane, 2-(ethylthio)- 1A'C1
1895 C4F2 difluorobutadiyne   
1896 ClCOClCO Oxalyl chloride 1AGC2h
1897 CF3CN Acetonitrile, trifluoro- 1A1C3v
1898 B2F4 Diboron tetrafluoride 1AGD2h
1899 B2Cl4 Diboron tetrachloride 1A1D2
1900 C2F4 Tetrafluoroethylene 1AgD2h
1901 C2ClF3 Ethene, chlorotrifluoro-   
1902 CF2CCl2 difluorodichloroethylene 1A1C2v
1903 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1904 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1905 C2Cl4 Tetrachloroethylene 1AgD2h
1906 C2Br4 tetrabromoethene   
1907 CF3OF Trifluoromethylhypofluorite 1A'Cs
1908 SiF5- silicon pentafluoride anion   
1909 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1910 PF5 Phosphorus pentafluoride 1A1'D3h
1911 AsF5 Arsenic pentafluoride 1A1'D3h
1912 PCl5 Phosphorus pentachloride 1A1'C4v
1913 SF5 Sulfur pentafluoride 2A1C4v
1914 SF5+ pentafluoro sulfur cation 1A1'D3h
1915 BrF5 bromine pentafluoride 1A1C4v
1916 ClF5 chlorinepentafluoride 1A1C4v
1917 CF3CHO trifluoroacetaldehyde 1A'Cs
1918 CCl3CHO trichloroacetaldehyde 1A'Cs
1919 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1920 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1921 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1922 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1923 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1924 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1925 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1926 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1927 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1928 CF3COOH trifluoroacetic acid 1A'Cs
1929 C4H3ClO Furan, 2-chloro 1A'Cs
1930 C4H3ClO Furan,3-chloro 1A'Cs
1931 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1932 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1933 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1934 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1935 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1936 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1937 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1938 C5H11Cl Pentane, 1-chloro- 1A'Cs
1939 C4H8O2 Butanoic acid 1AC1
1940 C6H5CH2 benzyl radical 2B1Cs
1941 C7H7 cycloheptatrienyl radical 2A2C2v
1942 C7H7+ cycloheptatrienyl cation 1A1'D7h
1943 C6H5CH3 toluene 1A'Cs
1944 C7H8 Norbornadiene 1A1C2v
1945 C7H14 cycloheptane 1AC2
1946 C7H16 2-methylhexane 1AC1
1947 C7H16 3-methylhexane 1AC1
1948 C7H16 heptane 1A1C2v
1949 CH(CN)3 tricyanomethane   
1950 HN=C=C(CN)2 Dicyanoketenimine   
1951 C6H5NH2 aniline 1A'Cs
1952 C6H13N cyclohexanamine 1AC1
1953 C6H15N triethylamine 1AC3
1954 C4H2O3 Maleic Anhydride 1A1C2v
1955 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1956 C5H4O2 furfural 1A'OCCO cis
1957 C5H4O2 furfural 1A'OCCO trans
1958 C6H5O phenoxy radical 2B1C2v
1959 C6H5OH phenol 1A'Cs
1960 C6H6O 2,5-Cyclohexadienone 1A1C2v
1961 HO2CCHNH2CH2OH Serine 1AC1
1962 C5H8O2 Acetylacetone 1AC2
1963 C6H10O cyclohexanone 1A'Cs
1964 C6H12O Oxepane   
1965 C3H7OC3H7 di-n-propyl ether 1A1C2v
1966 C3H7OC3H7 di-n-propyl ether 1AC2
1967 F2CCCF2 tetrafluoroallene   
1968 CF3COO- trifluoro acetate anion 1A'Cs
1969 CF3COF trifluoroacetyl fluoride 1A'Cs
1970 PF6 Hexafluorophosphate neutral 2B2C2v
1971 PF6- Hexafluorophosphate ion 1A1GOh
1972 SF6 Sulfur Hexafluoride 1A1GOh
1973 SeF6 Selenium hexafluoride 1A1GOh
1974 SF5Cl sulfur chloropentafluoride 1A1C4v
1975 CF3CHF2 pentafluoroethane 1A'Cs
1976 C6H5F Fluorobenzene 1A1C2v
1977 C6H5Cl chlorobenzene 1A1C2v
1978 C6H5Br bromobenzene 1A1C2v
1979 C8H6 Calicene 1A1C2v
1980 C6H5CCH phenylacetylene 1A1C2v
1981 C8H6 benzocyclobutadiene 1A1C2v
1982 C8H6 Pentalene 1AgC2h
1983 C6H5CHCH2 Styrene 1A'Cs
1984 C8H8 cubane 1A1GOh
1985 C8H8 cyclooctatetraene 1A1D2d
1986 C6H5CH2CH3 Ethylbenzene 1A'Cs
1987 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1988 C8H14 Bicyclo[2.2.2]octane 1A1D3
1989 C8H16 cyclooctane 1A1D4d
1990 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1991 C8H18 Octane 1AGC2h
1992 C6H5CN phenyl cyanide 1A1C2v
1993 C6H12N2 Triethylenediamine 1A1'D3h
1994 C6H12N2 Triethylenediamine 1A1D3
1995 S4N4 Tetrasulfur tetranitride   
1996 S8 Octasulfur 1A1D4d
1997 C6H4O2 parabenzoquinone 1AgD2h
1998 C6H5CHO benzaldehyde 1A'Cs
1999 C6H5OCH3 Anisole 1A'Cs
2000 C5H9NO2 Proline 1AC1
2001 C6H12O2 Methyl pivalate 1AC1
2002 C6H12O2 Hexanoic acid 1A1Cs
2003 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2004 C4F4 tetrafluorcyclobutadiene 1AGC2h
2005 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2006 CF3CF2Cl pentafluorochloroethane 1A'Cs
2007 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2008 C2F6 hexafluoroethane 1A1gD3d
2009 C2Cl6 hexachloroethane 1A1gD3d
2010 C6H4F2 orthodifluorobenzene 1A1C2v
2011 C6H4F2 1,4-difluorobenzene 1AgD2h
2012 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2013 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2014 C6H4Cl2 1,4-dichlorobenzene   
2015 C6H5NO nitrosobenzene 1A'Cs
2016 C9H8 Indene 1A'Cs
2017 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2018 C9H12 n-propyl benzene 1A'Cs
2019 C9H20 Nonane 1A1C2v
2020 C(CN)4 tetracyanomethane 1A1Td
2021 C5H4N4 purine 1ACs
2022 C8H7N Indole 1A'Cs
2023 C3H3N3O3 cyanuric acid 1A1'D3h
2024 C6H5NO2 Nitrobenzene 1A1C2v
2025 C6H5COOH benzoic acid 1A'Cs
2026 CH3COC6H5 acetophenone 1AC1
2027 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2028 C3F6 hexafluoropropene   
2029 C6H3F3 Benzene trifluoride 123 1A1C2v
2030 C8H18O 1-Octanol   
2031 C10H8 Azulene 1A1C2v
2032 C10H8 naphthalene 1AgD2h
2033 C10H10 bullvalene   
2034 C10H16 adamantane 1A1Td
2035 C6N4 Tetracyanoethylene 1AGD2h
2036 C6N4- tetracyanoethylene anion 2B2GD2h
2037 C10H22 Decane 1AGC2h
2038 C4F6 perfluorobutadiene 1AgC2h
2039 C4F6 perfluorobutadiene 1AC2
2040 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2041 C3F8 perfluoropropane 1A1C2v
2042 C12H8 biphenylene 1AgD2h
2043 C12H10 biphenyl 1AD2
2044 C12H10 Heptalene 1AC2
2045 C6H12O6 Inositol 1A1GD3d
2046 C6F6 hexafluorobenzene 1A1GD6h
2047 S2F10 disulphur decafluoride   
2048 C14H10 Anthracene 1AgD2h
2049 C12H10N2 azobenzene 1AGC2h
2050 C16H10 Pyrene 1AgD2h

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 AlH3+ aluminum trihydride cation alh3+  
7 Ti- Titanium atom anion ti-  
8 Ti+ Titanium atom cation ti+  
9 Sn Tin atom sn  
10 Sn+ Tin cation sn+  
11 SiH2D2 silane-d2 sih2d2  
12 SiH4+ Silane cation sih4+  
13 SnH4 Stannane snh4  
14 Sb Antimony atom sb  
15 SbH Antimony monohydride sbh  
16 SbH3 Stibine sbh3  
17 Cr Chromium atom cr  
18 Te Tellurium atom te  
19 Te+ Tellurium atom cation te+  
20 CrH+ Chromium hydride cation crh+  
21 TeH Telluryl radical teh  
22 H2Te Hydrogen Telluride h2te  
23 Mn Manganese atom mn  
24 I Iodine atom iodine  
25 I- Iodine atom anion iodine-  
26 I+ Iodine atom cation iodine+  
27 HI Hydrogen iodide hi  
28 HI+ Hydrogen iodide cation hi+  
29 H2I+ Iodonium h2i+  
30 Fe Iron atom fe  
31 Xe Xenon atom xe  
32 XeH+ Xenon, protonated xeh+  
33 Co Cobalt atom cobalt  
34 Cu2 Copper diatomic cu2  
35 BGa Boron Gallium bga  
36 SiGe Silicon Germanium sige  
37 TiN Titanium mononitride tin  
38 SbN Antimony nitride sbn  
39 HPO+ Hydrogen phosphorus oxide cation hpo+  
40 CSe+ Carbon monoselenide cation cse+  
41 GeO+ Germanium monoxide cation geo+  
42 TeO Tellurium monoxide teo  
43 Te2 Tellurium diatomic te2  
44 CaOH Calcium monohydroxide caoh  
45 LiI Lithium Iodide lii  
46 NaI Sodium Iodide nai  
47 KI Potassium Iodide ki  
48 ZnF- Zinc monofluoride anion znf-  
49 ZnF+ Zinc monofluoride cation znf+  
50 ScF Scandium monofluoride scf  
51 AlI Aluminum monoiodide ali  
52 SbF Antimony monofluoride sbf  
53 SbCl Antimony monochloride sbcl  
54 IO Iodine monoxide io  
55 IF Iodine monofluoride if  
56 ICl Iodine monochloride icl  
57 IBr Iodine monobromide ibr  
58 I2 Iodine diatomic i2  
59 I2+ Iodine diatomic cation i2+  
60 HOI Hypoiodous acid hoi  
61 FHF Hydrogen difluoride fhf  
62 CH3Cl+ Methyl chloride cation ch3cl+  
63 CH3I methyl iodide ch3i  
64 SiH3I Silyl Iodide sih3i  
65 NH2BHNH2 diaminoborane nh2bhnh2  
66 NH2CH2NH3+ diaminoethane, protonated pdam  
67 Li2O dilithium oxide li2o  
68 Na2S Sodium sulfide na2s  
69 CSe2 Carbon diselenide cse2  
70 SCTe Carbon sulfide Telluride scte  
71 TeO2 Tellurium Dioxide teo2  
72 CS2H+ Carbon disulfide, protonated cs2h+  
73 HNNO nitrosoazane hnno  
74 HNO2+ nitrous acid cation hno2+  
75 CH3CO- Acetyl anion ch3co-  
76 NH3CHO+ Formamide, N-Protonated nh3cho+  
77 ICN Cyanogen iodide icn  
78 INO Nitrosyl iodide ino  
79 FOO Dioxygen monofluoride radical foo  
80 I3- triiodide i3-  
81 CH2FI fluoroiodomethane ch2fi  
82 CH2ClI chloroiodomethane ch2cli  
83 CH2BrI bromoiodomethane ch2bri  
84 CH2I2 Diiodomethane ch2i2  
85 CH2CHF+ fluoroethene cation ch2chf+  
86 C2H3I Vinyl iodide c2h3i  
87 CH3SiFH2 fluoromethylsilane ch3sifh2  
88 C2H5I Ethyl iodide c2h5i  
89 XeF2 Xenon difluoride xef2  
90 B(CH3)3 trimethylborane bme3  
91 SiH(CH3)3 trimethylsilane trimsi  
92 C3H7N Azetidine azet  
93 TeO3 Tellurium trioxide teo3  
94 C2H2CO cyclopropenone c2h2co  
95 HCCCHO 2-propynal hcccho  
96 C2H2O2+ Ethanedial cation c2h2o2+  
97 H2CS3 thiocarbonic acid h2cs3  
98 C2H3NO Nitrosoethylene c2h3no  
99 C3H4O 2-Propyn-1-ol c107197  
100 C3H4O Methylketene c6004440  
101 NH2CONH2+ Urea cation urea+  
102 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
103 H2OCH3OCH3 water dimethylether dimer h2och3och3  
104 Na2F2 Sodium Fluoride Dimer na2f2  
105 AlBr3 Aluminum Bromide albr3  
106 ClO3 Chlorine trioxide clo3  
107 SbF3 Antimony Trifluoride sbf3  
108 SbCl3 Antimony Trichloride sbcl3  
109 AsBr3 Arsenic tribromide asbr3  
110 NI3 Nitrogen triiodide ni3  
111 PI3 Phosphorus triiodide pi3  
112 IF3 iodone trifluoride if3  
113 CHF2I difluoroiodomethane chf2i  
114 CHFClI fluorochloroiodomethane chfcli  
115 CHCl2I dichloroiodomethane chcl2i  
116 CHI3 Iodoform chi3  
117 CH2FCHO Fluoroacetaldehyde ch2fcho  
118 CH2CFCH3 2-fluoropropene 2fpro  
119 C3H9O+ trimethyl oxonium cation c3h9o+  
120 C5H4 pentatetraene ptrene  
121 C5H6 3-Penten-1-yne, (Z)- c1574409  
122 C5H7 1,3-pentadienyl radical pdyl  
123 C5H11 2-Methylbut-2-yl radical c4348350  
124 C2H3N3 1H-1,2,4-Triazole c288880  
125 C4H5N 2H-pyrrole pyrrole2  
126 C4H5N 3H-pyrrole pyrrole3  
127 CH2CHCH2CN Allylcyanide ch2chch2cn  
128 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
129 CH3C(O)OO acetyl peroxy radical ch3coo2  
130 C4H4O+ Furan cation furan+  
131 C4H10O+ 1-Butanol cation butanol1+  
132 CCl4+ Carbon tetrachloride cation ccl4+  
133 CF3I trifluoroiodomethane cf3i  
134 CCl3I trichloroiodomethane ccl3i  
135 CFClBrI fluorochlorobromoiodomethane cfclbri  
136 CF2I2 difluorodiiodomethane cf2i2  
137 CCl2I2 dichlorodiiodomethane ccl2i2  
138 CBr3I tribromoiododmethane cbr3i  
139 GeBr4 Germanium tetrabromide gebr4  
140 CI4 tetraiodomethane ci4  
141 SiI4 silicon tetraiodide sii4  
142 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
143 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
144 NH3BCl3 Amminetrichloroboron nh3bcl3  
145 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
146 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
147 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
148 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
149 C4H9F 1-fluorobutane butaf1  
150 CH3CHFCH2CH3 2-fluorobutane butaf2  
151 XeF4 Xenon tetrafluoride xef4  
152 C6H6 3,4-Dimethylenecyclobutene cb34m  
153 C6H8 1,3-Cyclohexadiene cyhexadiene13  
154 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
155 C6H12 2,3-dimethyl-but-2-ene tmeet  
156 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
157 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
158 C5H5N E-2,4-pentadienenitrile bdcn  
159 Na2CO3 Sodium Carbonate na2co3  
160 C4H4O2 2(5H)-Furanone furanone  
161 C2H4O4 Formic acid dimer fadimer  
162 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
163 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
164 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
165 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
166 HCONH2CN2H4 formamide aminomethanimine dimer d13  
167 C5H10O Pentanal pal  
168 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
169 C2F4+ Tetrafluoroethylene cation c2f4+  
170 C2FCl3 fluorotrichloroethene c2fcl3  
171 SbCl5 Antimony pentachloride sbcl5  
172 IF5 pentafluoroiodine if5  
173 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
174 C7H8 cycloheptatriene cht  
175 C7H8 Quadricyclane qucy  
176 C7H12 Norbornane nor  
177 C6H7N 2-Methylpyridine mp  
178 C6H13N 2-Methylpiperidine pip2m  
179 N2O5 Dinitrogen pentoxide n2o5  
180 C5H5NO 2(1H)-Pyridinone c72762006  
181 C5H5NO 2(3H)-Pyridinone c9000048  
182 C5H5NO 2(5H)-Pyridinone c9000037  
183 C5H5NO 2-Pyridinol c109104  
184 C5H5NO 3(2H)-Pyridinone c9000004  
185 C5H5NO 3(4H)-Pyridinone c9000026  
186 C5H5NO 3(6H)-Pyridinone c9000015  
187 C5H5NO 3-Pyridinol c109002  
188 C5H5NO 4(1H)-Pryidinone c9000060  
189 C5H5NO 4(3H)-Pryidinone c9000059  
190 C5H5NO 4-Pyridinol c626642  
191 C6H6O 2,4-Cyclohexadienone c24599573  
192 C6H5SH Benzenethiol phsh  
193 C4H8O2S Sulfolane sulfolane  
194 C7H10 Norbornene norbornene  
195 CH(C2H3)3 trivinyl methane tvm  
196 C6H12O hexanal c6h12o  
197 CF3COCl trifluoroacetyl chloride cf3cocl  
198 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
199 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
200 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
201 CCl3CHCl2 pentachloroethane ccl3chcl2  
202 CH3C6H4CH3 meta-xylene mxylene  
203 CH3C6H4CH3 paraxylene pxylene  
204 C4O4-- squarate dianion c4o4--  
205 C4H4N2O2 Uracil uracil  
206 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
207 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
208 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
209 IF7 Iodine heptafluoride if7  
210 C6H4F2 metadifluorobenzene mdfb  
211 Fe(CO)5 Iron pentacarbonyl ipc  
212 Fe(C5H5)2 ferrocene fecp2  
213 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
214 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
215 C12H8 Acenaphthylene acenaph  
216 C13H10 Fluorene fluorene  
217 C14H10 Phenanthrene phenanthrene  
218 C14H14 Bibenzyl bibenzyl  
219 C6H5COC6H5 benzophenone benzophenone  
220 C18H12 Tetracene tetracene  
221 C19H16 Triphenylmethane tpm  
222 C24H12 Coronene coronene  
223 C60 Buckminsterfullerene c60