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List of which calculations are completed at MP2=FULL /6-31+G**

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
15 HeH+ Helium hydride cation 1ΣC∞v
16 He2+ helium diatomic cation 2ΣuD∞h
17 Li Lithium atom 2SKh
18 Li- Lithium atom anion 1SKh
19 Li+ Lithium atom cation 1SKh
20 Na Sodium atom 2SKh
21 Na- Sodium atom anion 1SKh
22 Na+ Sodium atom cation 1SKh
23 K Potassium atom 2SKh
24 K- Potassium atom anion 1SKh
25 K+ Potassium atom cation 1SKh
26 Cu Copper atom 2SKh
27 Cu- Copper atom anion 1SKh
28 Cu+ Copper atom cation 1SKh
29 LiH Lithium Hydride 1ΣC∞v
30 LiH- lithium hydride anion 2ΣC∞v
31 LiH+ lithium hydride cation 2ΣC∞v
32 NaH sodium hydride 1ΣC∞v
33 NaH- sodium hydride anion 2ΣC∞v
34 NaH+ sodium hydride cation 2ΣC∞v
35 KH Potassium hydride 1ΣC∞v
36 KH+ Potassium hydrogen cation 2ΣC∞v
37 CuH Copper monohydride 1ΣC∞v
38 Be Beryllium atom 1SKh
39 Be- Beryllium atom anion 2PKh
40 Be+ Beryllium atom cation 2SKh
41 Mg Magnesium atom 1SKh
42 Mg- Magnesium atom anion 2PKh
43 Mg+ Magnesium atom cation 2SKh
44 Ca Calcium atom 1SKh
45 Ca- Calcium atom anion 2DKh
46 Ca+ Calcium atom cation 2SKh
47 Zn Zinc atom 1SKh
48 BeH beryllium monohydride 2ΣC∞v
49 BeH- berylium monohydride anion 1ΣC∞v
50 BeH+ beryllium monohydride cation 1ΣC∞v
51 MgH magnesium monohydride 2ΣC∞v
52 MgH- magnesium monohydride anion 1ΣC∞v
53 MgH+ magnesium monohydride cation 1ΣC∞v
54 CaH Calcium monohydride 2ΣC∞v
55 CaH+ Calcium monohydride cation 2ΣC∞v
56 TiH Titanium monohydride 4ΦC∞v
57 ZnH Zinc monohydride 2ΣC∞v
58 ZnH+ Zinc, protonated   
59 BeH2 beryllium dihydride 1ΣgD∞h
60 BeH2+ Beryllium dihydride cation 2ΣC∞v
61 BeH2+ Beryllium dihydride cation 2ΣuD∞h
62 BeH2+ Beryllium dihydride cation   
63 MgH2 magnesium dihydride 1ΣgD∞h
64 CaH2 Calcium Hydride 1ΣgD∞h
65 ZnH2 Zinc hydride 1ΣgD∞h
66 B Boron atom 2PKh
67 B Boron atom 4PKh
68 B- Boron atom anion 3PKh
69 B+ Boron atom cation 1SKh
70 Al Aluminum atom 2PKh
71 Al- Aluminum atom anion 3PKh
72 Al+ Aluminum atom cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH aluminum monohydride 1ΣC∞v
84 AlH- aluminum monohydride anion 2ΠC∞v
85 AlH+ aluminum monohydride cation 2ΣC∞v
86 ScH Scandium monohydride 1ΣC∞v
87 ScH+ Scandium monohydride cation 2ΣC∞v
88 GaH Gallium monohydride 1ΣC∞v
89 GaH+ Gallium monohydride cation 2ΣC∞v
90 BH2 boron dihydride 2A1C2v
91 BH2- boron dihydride anion 3B1C2v
92 BH2- boron dihydride anion 1A1C2v
93 BH2+ Boron dihydride cation 1ΣgD∞h
94 AlH2 aluminum dihydride 2A1C2v
95 AlH2- aluminum dihydride anion 1A1C2v
96 AlH2+ aluminum dihydride cation 1ΣgD∞h
97 BH3 boron trihydride 1A1'D3h
98 BH3- boron trihydride anion 2A2"D3h
99 BH3+ boron trihydride cation 2E'D3h
100 BH3+ boron trihydride cation 2B2C2v
101 BH3+ boron trihydride cation  C2v
102 AlH3 aluminum trihydride 1A1'D3h
103 AlH3- aluminum trihydride anion 2A2"D3h
104 AlH3- aluminum trihydride anion  C3v
105 AlH3+ aluminum trihydride cation 2ED3h
106 AlH3+ aluminum trihydride cation 2A1C2v
107 ScH3 Scandium trihydride 1A1'D3h
108 ScH3 Scandium trihydride 1A1C3v
109 GaH3 Gallium trihydride 1A1'D3h
110 BH4 borohydride 2B2C2v
111 BH4- borohydride anion 1A1Td
112 AlH4- Aluminum tetrahydride anion 1A1Td
113 C Carbon atom 3P0Kh
114 C Carbon atom 3P1Kh
115 C- Carbon atom anion 4SKh
116 C- Carbon atom anion 2DKh
117 C+ Carbon atom cation 2PKh
118 Si Silicon atom 3PKh
119 Si Silicon atom 1SKh
120 Si- Silicon atom anion 4SKh
121 Si+ Silicon atom cation 2PKh
122 Ti Titanium atom 3FKh
123 Ge Germanium atom 3PKh
124 Ge- Germanium anion 4SKh
125 Ge+ Germanium cation 2PKh
126 CH Methylidyne 2Π1/2C∞v
127 CH Methylidyne 4Σ-C∞v
128 CH- methylidyne anion 3ΣC∞v
129 CH+ Methylidyne cation 1ΣC∞v
130 SiH Silylidyne 2ΠC∞v
131 SiH- silicon monohydride anion 3ΣC∞v
132 SiH+ silicon monohydride cation 1ΣC∞v
133 GeH germylidene 2ΠC∞v
134 GeH+ Germaniun monohyrdide cation 1ΣC∞v
135 CH2 Methylene 3B1C2v
136 CH2 Methylene 3ΣGD∞h
137 CH2 Methylene 1A1C2v
138 CH2- methylene anion 2B1C2v
139 CH2+ methylene cation 2A1C2v
140 CH2+ methylene cation 2ΠD∞h
141 SiH2 silicon dihydride 1A1C2v
142 SiH2 silicon dihydride 3B1C2v
143 SiH2- silicon dihydride anion 2B1C2v
144 SiH2+ silicon dihydride cation 2A1C2v
145 GeH2 germylene 1A1C2v
146 GeH2- germylene anion 2B1C2v
147 CH3 Methyl radical 2A1D3h
148 CH3- methyl anion 1A1C3v
149 CH3+ methyl cation 1A1'D3h
150 SiH3 Silyl radical 2A1C3v
151 SiH3- Silyl anion 1A1C3v
152 SiH3+ Silyl cation 1A1'D3h
153 GeH3 Germyl radical 2A1C3v
154 GeH3+ germyl cation 1A1'D3h
155 CD4 methane-d4 1A1Td
156 CH2D2 methane-d2 1A1C2v
157 CH3D methane-d 1A1C3v
158 CH4 Methane 1A1Td
159 CH4- Methane anion 2A1Td
160 CH4- Methane anion 2A1C3v
161 CH4+ Methane cation 2B1C2v
162 CH4+ Methane cation 2T2Td
163 CH4+ Methane cation 2B2D2d
164 CHD3 methane-d3 1A1C3v
165 SiH2D2 silane-d2   
166 SiH4 Silane 1A1Td
167 GeH4 Germane 1A1Td
168 SiH5+ Silane, protonated   
169 N Nitrogen atom 4SKh
170 N- Nitrogen atom anion 3SKh
171 N+ Nitrogen atom cation 3PKh
172 P Phosphorus atom 4SKh
173 P- Phosphorus atom anion 3PKh
174 P+ Phosphorus atom cation 3PKh
175 V Vanadium atom 4FKh
176 V+ Vanadium atom cation 5DKh
177 As Arsenic atomic 4SKh
178 As- Arsenic anion 3PKh
179 As+ Arsenic cation 3PKh
180 NH Imidogen 3Σ-C∞v
181 NH Imidogen 1Σ+C∞v
182 NH- Imidogen anion 2ΠC∞v
183 NH+ imidogen cation 2ΠC∞v
184 PH phosphorus monohydride 3Σ-C∞v
185 PH phosphorus monohydride 1ΔC∞v
186 PH- phosphorus monohydride anion 2ΠC∞v
187 PH+ phosphorus monohydride cation 2ΠC∞v
188 AsH Arsenic monohydride 3ΣC∞v
189 AsH Arsenic monohydride 1ΣC∞v
190 AsH+ Arsenic monohydride cation 2ΠC∞v
191 ND2 Amidogen-d2 2B1C2v
192 NH2 Amino radical 2B1C2v
193 NH2- amino anion 1A1C2v
194 NH2+ Amino cation 3B1C2v
195 NH2+ Amino cation 1A1C2v
196 PH2 Phosphino radical 2B1C2v
197 PH2- Phosphino anion 1A1C2v
198 PH2+ Phosphino cation 1A1C2v
199 AsH2 Arsenic dihydride 2A1C2v
200 AsH2+ Arsenic dihydride cation 1A1C2v
201 ND3 Ammonia-d3 1A1C3v
202 NH3 Ammonia 1A1C3v
203 NH3- Ammonia anion 2A1C3v
204 NH3+ ammonia cation 2A2"D3h
205 PH3 Phosphine 1A1C3v
206 PH3+ Phosphine cation 2A1C3v
207 AsH3 Arsine 1A1C3v
208 AsH3+ Arsine cation 2A1C3v
209 AsH4+ Arsonium   
210 NH4 Ammonium radical   
211 NH4+ ammonium cation 1A1Td
212 PH4 Phosphoranyl radical   
213 PH4+ phosphonium cation   
214 O Oxygen atom 3SKh
215 O- Oxygen atom anion 2PKh
216 O+ Oxygen atom cation 4SKh
217 S Sulfur atom 3PKh
218 S Sulfur atom   
219 S- Sulfur atom anion 2PKh
220 S+ Sulfur atom cation 4SKh
221 Se Selenium atom 3PKh
222 Se- Selenium atom anion 2PKh
223 Se+ Selenium atom cation 4SKh
224 DO Hydroxyl-d 2ΠC∞v
225 OH Hydroxyl radical 2ΠC∞v
226 OH- hydroxide anion 1ΣC∞v
227 OH+ hydoxyl cation 3ΣC∞v
228 OH+ hydoxyl cation 1ΣC∞v
229 DS Mercapto-d 2ΠC∞v
230 HS Mercapto radical 2ΠC∞v
231 HS- mercapto anion 1ΣC∞v
232 HS+ sulfur monohydride cation 3ΣC∞v
233 CrH+ Chromium hydride cation 5ΣC∞v
234 HSe Selenium monohydride 2ΠC∞v
235 HSe- selenium monohydride anion 1ΣC∞v
236 HSe+ selenium monohydride cation 3ΣC∞v
237 HSe+ selenium monohydride cation 1ΣC∞v
238 D2O Deuterium oxide 1A1C2v
239 H2O Water 1A1C2v
240 H2O- water anion 2A1C2v
241 H2O- water anion 2A'Cs
242 H2O+ water cation 2B1C2v
243 HDO Water-d1 1A1C2v
244 D2S Hydrogen sulfide-d2 1A1C2v
245 H2S Hydrogen sulfide 1A1C2v
246 H2S- Hydrogen sulfide anion 2A'Cs
247 H2S+ Hydrogen sulfide cation 2B1C2v
248 H2Se Hydrogen selenide 1A1C2v
249 H2Se+ Hydrogen selenide cation 2B1C2v
250 H3O+ hydronium cation 1A1C3v
251 H3S+ Sulfonium cation 1A1C3v
252 H3Se+ Hydrogen Selenide, protonated 1A1C3v
253 F Fluorine atom 2PKh
254 F- Fluorine atom anion 1SKh
255 F+ Fluorine atom cation 3SKh
256 F+ Fluorine atom cation 1DKh
257 Cl Chlorine atom 2PKh
258 Cl- Chlorine atom anion 1SKh
259 Cl+ Chlorine atom cation 3PKh
260 Cl+ Chlorine atom cation 1DKh
261 Br Bromine atom 2PKh
262 Br- Bromine atom anion 1SKh
263 Br+ Bromine atom cation 3PKh
264 DF Hydrofluoric acid-d 1ΣC∞v
265 HF Hydrogen fluoride 1ΣC∞v
266 HF- hydrogen fluoride anion 2ΣC∞v
267 HF+ hydrogen fluoride cation 2ΠC∞v
268 DCl Hydrochloric acid-d 1ΣC∞v
269 HCl Hydrogen chloride 1ΣC∞v
270 HCl- hydrogen chloride anion 2ΣC∞v
271 HCl+ hydrogen chloride cation 2ΠC∞v
272 HBr hydrogen bromide 1ΣC∞v
273 HBr- hydrogen bromide anion 2ΣC∞v
274 HBr+ hydrogen bromide cation 2ΠC∞v
275 H2F+ dihydrogen fluoride cation 1A1C2v
276 H2Cl+ dihydrogen monochloride cation 1A1C2v
277 H2Br+ protonated hydrogen bromide 2A1C2v
278 Ne Neon atom 1SKh
279 Ne Neon atom   
280 Ne- Neon atom anion 2SKh
281 Ne+ Neon atom cation 2PKh
282 Ar Argon atom 1SKh
283 Ar- Argon atom anion 2SKh
284 Ar+ Argon atom cation 2PKh
285 Kr Krypton atom 1SKh
286 Kr+ Krypton cation 2PKh
287 HeLi+ Helium Lithium cation   
288 NeH neon hydrogen 2ΣC∞v
289 NeH+ neon hydrogen cation 1ΣC∞v
290 ArH+ Argon hydride cation 1ΣC∞v
291 KrH+ Protonated Krypton 1ΣC∞v
292 H2Ar H2 Ar dimer 1ΣC∞v
293 Li2 Lithium diatomic 1ΣgD∞v
294 Li2- lithium diatomic anion 2ΣuD∞h
295 Li2+ lithium diatomic cation 2ΣgD∞h
296 NaLi lithium sodium 1ΣC∞v
297 NaLi- lithium sodium anion 2ΣC∞v
298 NaLi+ lithium sodium cation 2ΣC∞v
299 LiK Lithium Potassium 1ΣC∞v
300 Na2 Sodium diatomic 1ΣgD∞h
301 Na2- sodium diatomic anion 2ΣuD∞h
302 Na2+ sodium diatomic cation 2ΣgD∞h
303 NaK Sodium Potassium 1ΣC∞v
304 NaK+ Sodium Potassium diatomic cation 1
305 K2 Potassium diatomic 1ΣgD∞h
306 Cu2 Copper diatomic 1ΣgD∞h
307 LiBe Lithium Beryllium 2ΣC∞v
308 LiMg Lithium magnesium 2ΣC∞v
309 NaBe Sodium Beryllium 2ΣC∞v
310 NaMg Sodium Magnesium 2ΣC∞v
311 Be2 Beryllium diatomic 1ΣgD∞h
312 Be2 Beryllium diatomic 3ΠgD∞h
313 Be2- Beryllium diatomic anion 2ΠuD∞h
314 Be2+ Beryllium diatomic cation 2ΣuD∞h
315 BeMg Beryllium Magnesium 1ΣC∞v
316 Mg2 Magnesium diatomic 1ΣgD∞h
317 Mg2- magnesium diatomic anion 2ΠUD∞h
318 Mg2+ magnesium diatomic cation 2ΣuD∞h
319 Ca2 Calcium diatomic 1ΣGD∞h
320 LiB Lithium boride 3ΠC∞v
321 LiAl Lithium Aluminum   
322 NaAl Sodium aluminum 1ΣC∞v
323 BeB Beryllium monoboride 2ΠC∞v
324 B2 Boron diatomic 3ΣgD∞h
325 B2 Boron diatomic 1ΣgD∞h
326 B2 Boron diatomic 5ΣuD∞h
327 B2- Boron diatomic anion 4ΣgD∞h
328 B2+ Boron diatomic cation 2ΠD∞h
329 BAl Boron Aluminum 3ΣC∞v
330 Al2 Aluminum diatomic 3ΣgD∞h
331 Al2 Aluminum diatomic 1ΣgD∞h
332 Al2- aluminum diatomic anion 4ΣgD∞h
333 Al2+ aluminum diatomic cation 2ΣgD∞h
334 BGa Boron Gallium 3ΣC∞v
335 AlGa Aluminum Gallium 3ΣC∞v
336 AlGa Aluminum Gallium 1ΣC∞v
337 Ga2 Gallium diatomic 3Piu 
338 HBBH Diborane(2) 3ΣGD∞h
339 LiBH4 Lithium borohydride 1A1C3v
340 B2H4 Diborane(4) D2d 1A1D2d
341 HBHHBH Diborane(4) C2V 1A1C2v
342 B2H6 Diborane 1AgD2h
343 B2H6+ Diborane cation   
344 Al2H6 dialane 1AGD2h
345 Ga2H6 digallane 1AGD2h
346 LiC Lithium Carbide 4ΣC∞v
347 BeC Beryllium Carbide 3Σ-C∞v
348 BeC Beryllium Carbide   
349 CaC Calcium monocarbide   
350 BC boron monocarbide 4Σ-C∞v
351 BC boron monocarbide 2ΠC∞v
352 BC- boron monocarbide anion 3ΠuC∞v
353 BC- boron monocarbide anion 1Σg+C∞v
354 BC+ boron monocarbide cation 3ΣC∞v
355 BC+ boron monocarbide cation 1ΣC∞v
356 AlC Aluminum carbide 4ΣC∞v
357 BSi Boron silicide 4ΣC∞v
358 BSi Boron silicide 2ΣC∞v
359 C2 Carbon diatomic 1Σg+D∞h
360 C2 Carbon diatomic 3ΠuD∞h
361 C2- carbon diatomic anion 2ΣgD∞h
362 C2+ carbon diatomic cation 4ΣgD∞h
363 C2+ carbon diatomic cation 2ΠD∞h
364 SiC silicon monocarbide 3ΣC∞v
365 SiC silicon monocarbide 1ΣC∞v
366 SiC- silicon monocarbide anion 2ΣgC∞v
367 SiC+ silicon monocarbide cation 2ΠC∞v
368 Si2 Silicon diatomic 3ΣgD∞h
369 Si2 Silicon diatomic 1ΣgD∞h
370 Si2- silcon diatomic anion 2ΣgD∞h
371 Si2+ silcon diatomic cation 2ΠD∞h
372 GeC Germanium monocarbide 1ΣC∞v
373 GeC Germanium monocarbide   
374 SiGe Silicon Germanium   
375 Ge2 Germanium diatomic 3ΣgD∞h
376 C2H Ethynyl radical 2ΣC∞v
377 C2H- Ethynyl anion 1ΣC∞v
378 C2H+ Ethynyl cation 3ΠC∞v
379 C2H+ Ethynyl cation 1ΣC∞v
380 ZnCH2 Zinc methylene 3B1C2v
381 ZnCH2 Zinc methylene 1A1C2v
382 ZnCH2 Zinc methylene 1A'Cs
383 C2H2 Acetylene 1ΣgD∞h
384 C2H2+ acetylene cation 2ΠuD∞h
385 C2H2+ acetylene cation   
386 CCH2 vinylidene 1A1C2v
387 CCH2 vinylidene 3B2C2v
388 H2CC- vinylidene anion   
389 HCCH- acetylene anion   
390 HCCH- acetylene anion   
391 Si2H2 disilyne   
392 Si2H2 disilyne   
393 Si2H2 disilyne   
394 Si2H2 disilyne   
395 CH3Li methyl lithium 1A1C3v
396 CuCH3 monomethyl copper 1A1C3v
397 ZnCH3 Zinc monomethyl 2A1C3v
398 CH2BH methyleneborane 1A1C2v
399 C2H3 vinyl 2A'Cs
400 C2H3- vinyl anion 1A'Cs
401 C2H3+ vinyl cation 1A1C2V bridging H
402 C2H3+ vinyl cation 1A1C2V HCCH2
403 C2H4 Ethylene 1AgD2h
404 C2H4- Ethylene anion 2B2gD2h
405 C2H4- Ethylene anion 2AgC2h
406 C2H4+ Ethylene cation 2B3uD2h
407 C2H4+ Ethylene cation 2B3D2
408 CH3CH methylmethylene 3A"Cs
409 CH2SiH2 silaethylene 1A1C2v
410 Si2H4 Disilene   
411 Si2H4 Disilene   
412 Si2H4 Disilene   
413 CH3BH2 methylborane 1A'Cs
414 C2H5 Ethyl radical 2A'Cs
415 C2H5- Ethyl anion 1A'Cs
416 C2H5+ Ethyl cation 1A1C2v
417 C2H6 Ethane 1A1gD3d
418 C2H6 Ethane 1A1'D3h
419 C2H6+ ethane cation 2BgC2h
420 C2H6+ ethane cation 2AgCi
421 CH3SiH3 methyl silane 1A1C3
422 Si2H6 disilane 1EuD3d
423 GeH3CH3 methyl germane 1A1C3v
424 C2H7+ Ethane, protonated 1AC2
425 LiN Lithium Nitride 3ΣC∞v
426 LiN Lithium Nitride 1ΣC∞v
427 LiN+ Lithium Nitride cation 4ΣC∞v
428 LiP Lithium monophosphide   
429 LiP Lithium monophosphide   
430 BeN Beryllium mononitride 4ΣC∞v
431 BeN Beryllium mononitride 2ΠC∞v
432 BeN- Beryllium mononitride anion 1ΣC∞v
433 BeN+ Beryllium mononitride cation 3ΣC∞v
434 BeN+ Beryllium mononitride cation 1ΣC∞v
435 MgN Magnesium Nitride   
436 MgN Magnesium Nitride   
437 BN- boron nitride anion 2ΣC∞v
438 AlN- aluminum mononitride anion 2ΣC∞v
439 AlN+ aluminum mononitride cation 2ΠC∞v
440 BP Boron monophosphide 3ΠC∞v
441 BP Boron monophosphide 1ΣC∞v
442 AlP Aluminum monophosphide 3ΣC∞v
443 AlP Aluminum monophosphide 3ΠC∞v
444 AlP Aluminum monophosphide 1ΣC∞v
445 GaN Gallium mononitride 3ΠC∞v
446 GaN Gallium mononitride 1ΣC∞v
447 GaP Gallium monophosphide 3ΣC∞v
448 GaP Gallium monophosphide 1ΣC∞v
449 GaAs Gallium arsenide 3Π 
450 GaAs Gallium arsenide 1Σ 
451 BN boron nitride 3ΠC∞v
452 BN boron nitride 1ΣC∞v
453 BN+ boron nitride cation 2ΠC∞v
454 AlN Aluminum nitride 3ΠiC∞v
455 AlN Aluminum nitride 1ΣC∞v
456 CN Cyano radical 2ΣC∞v
457 CN- cyanide anion 1ΣC∞v
458 CN+ Cyano cation 1ΣC∞v
459 CP Carbon monophosphide 2ΣC∞v
460 CP- carbon monophosphide anion 1ΣC∞v
461 CP+ carbon monophosphide cation 3ΣC∞v
462 CP+ carbon monophosphide cation 1ΣC∞v
463 SiN Silicon nitride 2ΣC∞v
464 SiN- silicon mononitride anion 1ΣC∞v
465 SiN+ silicon mononitride cation 3ΠC∞v
466 SiP Silicon monophosphide 2ΠC∞v
467 SiP- Silicon monophosphide anion 1ΣC∞v
468 SiP+ Silicon monophosphide cation 3ΣC∞v
469 SiP+ Silicon monophosphide cation 1ΣC∞v
470 N2 Nitrogen diatomic 1ΣgD∞h
471 N2 Nitrogen diatomic   
472 N2- nitrogen diatomic anion 2ΠgD∞h
473 N2+ diatomic nitrogen cation 2ΣgD∞h
474 PN Phosphorus mononitride 1ΣC∞v
475 PN- phosphorus nitride anion 2ΠC∞v
476 PN+ phosphorus nitride cation 2ΠC∞v
477 P2 Phosphorus diatomic 1ΣgD∞h
478 P2- phosphorus diatomic anion 2ΠgD∞h
479 P2+ phosphorus diatomic cation 2ΠUD∞h
480 AsN Arsenic mononitride 1ΣC∞v
481 AsP Arsenic monophosphide 1ΣC∞v
482 As2 Arsenic diatomic 1ΣgD∞h
483 HNB hydrogen nitrogen boron 2ΣC∞v
484 HNC hydrogen isocyanide 1ΣC∞v
485 HCN Hydrogen cyanide 1ΣC∞v
486 HCN- Hydrogen cyanide anion 2A'Cs
487 HCN+ hydrogen cyanide cation 2ΠC∞v
488 HNC+ hydrogen isocyanide cation   
489 HCP Phosphaethyne 1ΣC∞v
490 HCP+ Phosphaethyne cation   
491 NNH Dinitrogen monohydride 2A'Cs
492 NNH+ Dinitrogen monohydride cation 1ΣC∞v
493 HPO Hydrogen phosphorus oxide 1A'Cs
494 LiNH2 lithium amide   
495 HBNH Boranimine 1ΣC∞v
496 CNH2 Aminomethylidyne radical 2B2C2v
497 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
498 H2CN Dihydrogen cyanide radical 2B2C2v
499 H2CN+ hydrocyanonium cation 1A1C2v
500 HCNH methyleneazane 2A'CS cis
501 HCNH methyleneazane 2A'CS trans
502 HCNH+ N-protonated HCN 1ΣC∞v
503 H2NN Isodiazene   
504 N2H2 (E)-diazene 1AgC2h
505 N2H2 (Z)-Diazene 1A1C2v
506 N2H2+ trans-diazene cation 2AGC2h
507 CH2NH Methanimine 1A'Cs
508 CH2NH+ Methanimine cation   
509 CHNH2 aminomethylene   
510 CHNH2+ Aminocarbene cation   
511 CH2PH Phosphaethene 1A'Cs
512 BH2NH2 Boranamine   
513 CH2NH2+ methyleneamine cation 1A1C2v
514 N2H4 Hydrazine 1AC2
515 N2H4+ hydrazine cation 2AGC2h
516 P2H4 Diphosphine 1AC2
517 CH3NH2 methyl amine 1A'Cs
518 CH3NH2+ methyl amine cation 2A'Cs
519 CH3PH2 Methyl phosphine 1A'Cs
520 SiH3NH2 Silane, amino   
521 N2H5+ protonated hydrazine 1A'Cs
522 BH3PH3 borane phosphine   
523 BH3NH3 borane ammonia 1A1C3v
524 CH3NH3 methyl ammonium radical 2A1C3v
525 CH3NH3+ protonated methylamine 1A1C3v
526 CH3PH3+ methyl phosphine, protonated 1A1C3v
527 NH3NH3 Ammonia Dimer 1AgC2h
528 NH3NH3 Ammonia Dimer 1A'Cs
529 N2H7+ ammonia ammonium dimer   
530 LiO lithium oxide 2ΣC∞v
531 LiO- lithium oxide anion 1ΣC∞v
532 LiO- lithium oxide anion 3ΣC∞v
533 LiO+ lithium oxide cation 3ΣC∞v
534 LiO+ lithium oxide cation 1ΣC∞v
535 LiS Lithium monosulfide 2ΠC∞v
536 LiS+ Lithium sulfide cation 3ΣC∞v
537 NaO sodium monoxide 2ΣC∞v
538 NaO- sodium oxide anion 1ΣC∞v
539 NaO+ sodium oxide cation 3ΣC∞v
540 KO Potassium monoxide 2ΣC∞v
541 KO+ Potassium monoxide cation 3ΣC∞v
542 NaS Sodium sulfide 2ΠC∞v
543 LiSe Lithium monoselenide   
544 BeO beryllium oxide 1ΣC∞v
545 BeO- Beryllium monoxide anion 2ΣC∞v
546 BeO+ Beryllium monoxide cation 2ΠC∞v
547 BeS beryllium sulfide 1ΣC∞v
548 MgO magnesium oxide 1Σ+C∞v
549 MgO- magnesium oxide anion 2ΣC∞v
550 MgO+ magnesium oxide cation 2ΠC∞v
551 CaO Calcium monoxide 1ΣC∞v
552 MgS magnesium sulfide 1ΣC∞v
553 MgS- magnesium sulfide anion 2ΣC∞v
554 MgS+ magnesium sulfide cation 2ΠC∞v
555 CaS Calcium sulfide 1ΣC∞v
556 ZnO zinc monoxide 1ΣC∞v
557 ZnS Zinc sulfide 1Σ+C∞v
558 BeS- Beryllium monosulfide anion 2ΣC∞v
559 BeS+ Beryllium monosulfide cation 2ΠC∞v
560 BO boron monoxide 2ΣC∞v
561 BO- boron monoxide anion 1ΣC∞v
562 AlO Aluminum monoxide 2ΣC∞v
563 AlO- Aluminum monoxide anion 1ΣC∞v
564 AlO+ aluminum monoxide cation 1ΣC∞v
565 BS boron sulfide 2ΣC∞v
566 BS- boron monosulfide anion 1ΣC∞v
567 BS+ boron monosulfide cation 1ΣC∞v
568 AlS Aluminum sulfide 2ΣC∞v
569 AlS- aluminum monosulfide anion 1ΣC∞v
570 AlS+ aluminum monosulfide cation 1ΣC∞v
571 ScO Scandium monoxide 2ΣC∞v
572 GaO Gallium monoxide 2ΣC∞v
573 GaS Gallium monosulfide   
574 BO+ boron monoxide cation 1ΣC∞v
575 CO Carbon monoxide 1ΣC∞v
576 CO Carbon monoxide 3ΠC∞v
577 CO- carbon monoxide anion 2ΠC∞v
578 CO+ carbon monoxide cation 2ΣC∞v
579 CS carbon monosulfide 1ΣC∞v
580 CS- carbon monosulfide anion 2ΠC∞v
581 CS+ carbon monosulfide cation 2ΣC∞v
582 SiO Silicon monoxide 1ΣC∞v
583 SiO- silicon monoxide anion 2ΠC∞v
584 SiO+ silicon monoxide cation 2ΣC∞v
585 SiS silicon monosulfide 1ΣC∞v
586 SiS- silicon monosulfide anion 2ΠC∞v
587 SiS+ silicon monosulfide cation 2ΣC∞v
588 TiO Titanium monoxide 3ΔC∞v
589 CSe Carbon monoselenide 1ΣC∞v
590 CSe- Carbon monoselenide anion 2ΠC∞v
591 CSe+ Carbon monoselenide cation 2ΣC∞v
592 GeO Germanium monoxide 1ΣC∞v
593 GeO+ Germanium monoxide cation 2ΣC∞v
594 GeS Germanium monosulfide 1ΣC∞v
595 SiSe Silicon Monoselenide   
596 SiSe+ Silicon Monoselenide cation   
597 GeSe Germanium monoselenide   
598 NO Nitric oxide 2ΠC∞v
599 NO- nitric oxide anion 3ΣC∞v
600 NO- nitric oxide anion 1ΔC∞v
601 NO+ nitric oxide cation 1ΣC∞v
602 NS Mononitrogen monosulfide 2ΠC∞v
603 NS- nitrogen sulfide anion 3ΣC∞v
604 NS- nitrogen sulfide anion 1ΣC∞v
605 NS+ nitrogen sulfide cation 1ΣC∞v
606 PO Phosphorus monoxide 2ΠC∞v
607 PO- phosphorus monoxide anion 3ΣC∞v
608 PO+ phosphorus monoxide cation 1ΣC∞v
609 PS phosphorus sulfide 2ΣC∞v
610 PS- phosphorus monosulfide anion 3ΣC∞v
611 PS- phosphorus monosulfide anion 1ΣC∞v
612 PS+ phosphorus monosulfide cation 1ΣC∞v
613 VO Vanadium monoxide 4Σ- 
614 AsO Arsenic monoxide 2ΠC∞v
615 NSe Nitrogen monoselenide 2ΠC∞v
616 AsS Arsenic monosulfide 2ΠC∞v
617 PSe Phosphorus monoselenide 2ΠC∞v
618 AsSe Arsenic monoselenide 2ΠC∞v
619 O2 Oxygen diatomic 3ΣgD∞h
620 O2 Oxygen diatomic 1ΔgD∞h
621 O2- oxygen diatomic anion 2ΠD∞h
622 O2-- dioxygen dianion   
623 O2+ diatomic oxygen cation 2ΠgD∞h
624 SO Sulfur monoxide 3ΣC∞v
625 SO Sulfur monoxide 1ΣC∞v
626 SO- sulfur monoxide anion 2ΠC∞v
627 SO+ sulfur monoxide cation 2ΠC∞v
628 S2 Sulfur diatomic 3ΣgD∞h
629 S2 Sulfur diatomic 1ΣD∞h
630 S2- sulfur diatomic anion 2ΠD∞h
631 S2+ sulfur diatomic cation 2ΠD∞h
632 SeO Selenium monoxide 3ΣC∞v
633 SeO Selenium monoxide 1?C∞v
634 SeO- selenium monoxide anion 2ΠC∞v
635 SeO+ selenium monoxide cation 2ΠC∞v
636 SeS Selenium monosulfide 3ΣC∞v
637 SeS- selenium monosulfide anion 2ΠC∞v
638 SeS+ selenium monosulfide cation 2ΠC∞v
639 Se2 Selenium diatomic 3ΣgD∞h
640 Se2 Selenium diatomic 1Σg+D∞h
641 Se2- selenium diatomic anion 2ΠD∞h
642 Se2+ selenium diatomic cation 2ΠgD∞h
643 LiOH lithium hydroxide 1ΣC∞v
644 NaOH sodium hydroxide 1ΣC∞v
645 KOH Potassium hydroxide 1ΣC∞v
646 BeOH beryllium monohydroxide 2A'Cs
647 BeOH beryllium monohydroxide 2ΣC∞v
648 MgOH magnesium hydroxide 2A'Cs
649 CaOH Calcium monohydroxide 2Σ+C∞v
650 HBO Boron hydride oxide 1ΣC∞v
651 HBS hydrogen boron sulfide 1ΣC∞v
652 COH Hydroxymethylidyne   
653 COH+ Carbon Monoxide, protonated 1ΣC∞v
654 HCO Formyl radical 2A'Cs
655 HCO- formyl anion 1A'Cs
656 HCO+ Formyl cation 1ΣC∞v
657 HCS Thioformyl radical 2A'Cs
658 HCS- Thioformyl anion 1A'Cs
659 HCS+ Thioformyl cation 1ΣC∞v
660 HNO Nitrosyl hydride 1A'Cs
661 HNO- Nitrosyl hydride anion 2A"Cs
662 HNO+ Nitrosyl hydride cation 2A'Cs
663 NOH Hydroxyimidogen 3A"Cs
664 NOH+ O-protonated nitric oxide 2A'Cs
665 HNS Sulfur imide 1A'Cs
666 HNS- Sulfur imide anion 2ACs
667 HO2 Hydroperoxy radical 2A"Cs
668 HO2- Hydroperoxy anion 1A'Cs
669 HO2+ Hydroperoxy cation 3A"Cs
670 HO2+ Hydroperoxy cation 1A'Cs
671 HSO+ Sulfur Monoxide, S-protonated   
672 SOH Sulfur Hydroxide   
673 SOH+ Sulfur Monoxide, protonated   
674 HS2 Thiosulfeno radical 2A"Cs
675 H2CO Formaldehyde 1A1C2v
676 H2CO- formaldehyde anion 2A'Cs
677 H2CO- formaldehyde anion   
678 H2CO+ formaldehyde cation 2B2C2v
679 HOCH hydroxycarbene 1A'CS trans
680 HOCH hydroxycarbene 1A'CS cis
681 H2CS Thioformaldehyde 1A1C2v
682 H2CS- thioformaldehyde anion   
683 H2CS- thioformaldehyde anion   
684 H2CS+ thioformaldehyde cation 2B2C2v
685 H2CSe Selenoformaldehyde   
686 H2NO nitroxide 2B1C2v
687 H2NO nitroxide 2A'Cs
688 H2O2 Hydrogen peroxide 1AC2
689 H2O2 Hydrogen peroxide 1AgC2h
690 H2O2+ Hydrogen peroxide cation 2BgC2h
691 H2O2+ Hydrogen peroxide cation 2A1C2v
692 H2OO water oxide   
693 HOSH hydrogen thioperoxide   
694 H2S2 Disulfane 1AC2
695 H2S2+ hydrogen disulfide cation 2BgC2h
696 H2Se2 hydrogen diselenide   
697 CH2OH Hydroxymethyl radical 2AC1
698 CH2OH+ hydroxymethyl cation 1A'Cs
699 CH3O Methoxy radical 2A'C1
700 CH3O- methoxy anion 1A1C3v
701 CH3O+ Methoxy cation 3A1C3v
702 CH3S thiomethoxy 2A'C3v
703 H2CSH+ Thioformaldehyde, protonated 1A'Cs
704 NH2OH hydroxylamine 1A'Cs
705 NH2OH+ Hydroxylamine cation   
706 NH3O Ammonia Oxide 1A1C3v
707 H2POH Phosphinous acid 1A1'CS trans
708 H2POH Phosphinous acid 1A1'CS cis
709 H3PO Phosphine oxide 1A1C3v
710 NH2SH Thiohydroxylamine   
711 NH2SH Thiohydroxylamine   
712 NH3S sulfidoazane   
713 H3O2+ hydrogen peroxide, protonated 1A'Cs
714 CH3OH Methyl alcohol 1A'Cs
715 CH3OH- Methyl alcohol anion 2A'Cs
716 CH3OH- Methyl alcohol anion 2A'CS eclipsed
717 CH3OH+ Methyl alcohol cation 2A"Cs
718 CH3OH+ Methyl alcohol cation 2AC1
719 CH3SH Methanethiol 1A'Cs
720 CH3SH+ Methanethiol cation 2A"Cs
721 SiH3OH silanol   
722 CH3SeH Methane selenol 1A'Cs
723 NH2OH2+ protonated hydroxylamine   
724 NH3OH+ N-protonated hydroxylamine   
725 H2OH2O water dimer 1A'Cs
726 CH3OH2+ Methanol, protonated 1A'Cs
727 CH3SH2+ protonated methylsulfide 1A'Cs
728 H5O2+ Dihydroxonium ion 1AC2
729 LiF lithium fluoride 1ΣC∞v
730 LiCl lithium chloride 1ΣC∞v
731 LiCl- lithium chloride anion 2ΣC∞v
732 LiCl+ lithium chloride cation 2ΠC∞v
733 NaF sodium fluoride 1ΣC∞v
734 NaF- sodium fluoride anion 2ΣC∞v
735 NaF+ sodium fluoride cation 2ΣC∞v
736 KF Potassium Fluoride 1ΣC∞v
737 NaCl Sodium Chloride 1ΣC∞v
738 NaCl- sodium chloride anion 2ΣC∞v
739 NaCl+ sodium chloride cation 2ΠC∞v
740 KCl Potassium Chloride 1ΣC∞v
741 CuF Copper monofluoride 1ΣC∞v
742 LiBr Lithium Bromide 1ΣC∞v
743 LiBr- lithium bromide anion 2ΣC∞v
744 LiBr+ lithium bromide cation 2ΠC∞v
745 CuCl Copper monochloride 1ΣC∞v
746 NaBr Sodium Bromide 1ΣC∞v
747 NaBr- sodium bromide anion 2ΣC∞v
748 NaBr+ sodium bromide cation 2ΠC∞v
749 KBr Potassium Bromide 1ΣC∞v
750 LiF- lithium fluoride anion 2ΣC∞v
751 LiF+ lithium fluoride cation 2ΠC∞v
752 BeF Beryllium monofluoride 2ΣC∞v
753 BeF- Beryllium monofluoride anion 1ΣC∞v
754 BeF+ Beryllium monofluoride cation 1ΣC∞v
755 BeCl beryllium monochloride 2ΣC∞v
756 MgF Magnesium monofluoride 2ΣC∞v
757 MgF- magnesium fluoride anion 1ΣC∞v
758 MgF+ magnesium fluoride cation 1ΣC∞v
759 CaF Calcium monofluoride 2ΣC∞v
760 MgCl magnesium monochloride 2ΣC∞v
761 MgCl- magnesium monochloride anion 1ΣC∞v
762 MgCl+ magnesium monochloride cation 1ΣC∞v
763 CaCl calcium monochloride 2ΣC∞v
764 TiCl Titanium Monochloride 4ΣC∞v
765 ZnF Zinc monofluoride 2ΣC∞v
766 ZnCl Zinc monochloride 2ΣC∞v
767 CaBr Calcium monobromide   
768 BeCl- beryllium monochloride anion 1ΣC∞v
769 BeCl+ beryllium monochloride cation 1ΣC∞v
770 BF Boron monofluoride 1ΣC∞v
771 BF- Boron monofluoride anion 2ΠC∞v
772 BF+ Boron monofluoride cation 2ΣC∞v
773 AlF Aluminum monofluoride 1Σ+C∞v
774 AlF- Aluminum monofluoride anion 2ΠC∞v
775 AlF+ Aluminum monofluoride cation 2ΣC∞v
776 BCl boron monochloride 1ΣC∞v
777 BCl- boron monochloride anion 2ΠC∞v
778 BCl+ boron monochloride cation 2ΣC∞v
779 AlCl Aluminum monochloride 1ΣC∞v
780 AlCl- aluminum monochloride anion 2ΠC∞v
781 AlCl+ aluminum monochloride cation 2ΣC∞v
782 ScF Scandium monofluoride 1ΣC∞v
783 BBr Boron monobromide 1ΣC∞v
784 GaF Gallium monofluoride 1ΣC∞v
785 GaF+ Gallium monofluoride cation 2ΣC∞v
786 AlBr Aluminum monobromide   
787 GaCl Gallium monochloride 1ΣGC∞v
788 GaCl+ Gallium monochloride cation 2ΣC∞v
789 GaBr Gallium monobromide   
790 CF Fluoromethylidyne 2ΠC∞v
791 CF- carbon monofluoride anion 3ΣC∞v
792 CF- carbon monofluoride anion 1ΣC∞v
793 CF+ carbon monofluoride cation 1ΣC∞v
794 CCl carbon monochloride 2ΠC∞v
795 CCl- carbon monochloride anion 3ΣC∞v
796 CCl+ carbon monochloride cation 1ΣC∞v
797 SiF silicon monofluoride 2ΠC∞v
798 SiF- silicon monofluoride anion 3ΣC∞v
799 SiF+ silicon monofluoride cation 1ΣC∞v
800 SiCl Clorosilylidyne 2ΠC∞v
801 SiCl- silicon monochloride anion 3ΣC∞v
802 SiCl+ silicon monochloride cation 1ΣC∞v
803 CBr Carbon monobromide 2ΠC∞v
804 GeF Germanium monofluoride 2ΠC∞v
805 GeF+ Germanium monofluoride cation 1ΣC∞v
806 GeCl Germanium monochloride 2ΠC∞v
807 GeCl+ Germanium monochloride cation   
808 SiBr Silicon monobromide 2ΠC∞v
809 SiBr+ Silicon monobromide cation   
810 NF nitrogen fluoride 3ΣC∞v
811 NF nitrogen fluoride 1ΣC∞v
812 NF- nitrogen monofluorine anion 2ΠC∞v
813 NF+ nitrogen monofluoirde cation 2ΠC∞v
814 NCl nitrogen monochloride 3ΣC∞v
815 NCl nitrogen monochloride 1ΣC∞v
816 NCl- nitrogen monochloride anion 2ΠC∞v
817 NCl+ nitrogen monochloride cation 2ΠC∞v
818 PF phosphorus monofluoride 3ΣC∞v
819 PF phosphorus monofluoride 1ΔC∞v
820 PF- phosphorus monofluoride anion 2ΠC∞v
821 PF+ phosphorus monofluoride cation 2ΠC∞v
822 PCl phosphorus chloride 3ΣC∞v
823 PCl phosphorus chloride 1ΣC∞v
824 PCl- phosphorus monochloride anion 2ΠC∞v
825 PCl+ phosphorus monochloride cation 2ΠC∞v
826 AsF Arsenic monofluoride 3ΣC∞v
827 AsF Arsenic monofluoride 1ΔC∞v
828 NBr nitrogen monobromide 3Σ-C∞v
829 AsCl Arsenic monochloride 3ΣC∞v
830 PBr Phosphorus monobromide   
831 FO Oxygen monofluoride 2ΠC∞v
832 FO- flourine oxide anion 1ΣC∞v
833 FO+ fluorine monoxide cation 3ΣC∞v
834 ClO Monochlorine monoxide 2ΠC∞v
835 ClO- chlorine monoxide anion 1ΣC∞v
836 ClO+ chlorine monoxide cation 3ΣC∞v
837 ClO+ chlorine monoxide cation 1ΣC∞v
838 SF Monosulfur monofluoride 2ΠC∞v
839 SF- sulfur monofluoride anion 1ΣC∞v
840 SF+ sulfur monofluoride cation 3ΣC∞v
841 SF+ sulfur monofluoride cation 1ΣC∞v
842 SCl sulfur monochloride 2ΠC∞v
843 SCl- sulfur monochloride anion 1ΣC∞v
844 SCl+ sulfur monochloride cation 3ΣgC∞v
845 SCl+ sulfur monochloride cation 1ΣC∞v
846 BrO Bromine monoxide 2ΠC∞v
847 BrO- Bromine monoxide anion 1ΣC∞v
848 BrO+ Bromine monoxide cation   
849 SeF Selenium monofluoride 2ΠC∞v
850 SBr Sulfur monobromide radical   
851 SBr+ Sulfur monobromide cation   
852 SeCl Selenium monochloride 2ΠC∞v
853 SeBr Selenium monobromide   
854 BrCl Bromine monochloride 1ΣC∞v
855 F2 Fluorine diatomic 1ΣgD∞h
856 F2- flourine diatomic anion 2ΣuD∞h
857 F2+ flourine diatomic cation 2ΠgD∞h
858 ClF Chlorine monofluoride 1Σ+C∞v
859 ClF- clorine monofluoride anion 2ΣC∞v
860 ClF+ clorine monofluoride cation 2ΠC∞v
861 Cl2 Chlorine diatomic 1ΣgD∞h
862 Cl2- chlorine diatomic anion 2ΣuD∞h
863 Cl2+ chlorine diatomic cation 2ΠgD∞h
864 BrF Bromine monofluoride 1ΣC∞v
865 BrF- bromine fluoride anion 2ΣC∞v
866 BrF+ bromine fluoride cation 2ΠC∞v
867 BrCl- bromine chloride anion 2ΣC∞v
868 BrCl+ bromine chloride cation 2ΠC∞v
869 Br2 Bromine diatomic 1ΣgD∞h
870 Br2- bromine diatomic anion 2ΣuD∞h
871 Br2+ bromine diatomic cation 2ΠgD∞h
872 HCF Fluoromethylene 1A'Cs
873 HCF Fluoromethylene 3A"Cs
874 HCCl Chloromethylene 1A'Cs
875 HCCl Chloromethylene 3A"Cs
876 HSiF fluorosilylene   
877 HSiCl Chlorosilylene   
878 HSiBr monobromosilylene   
879 CHBr bromomethylene 1A'Cs
880 CHBr bromomethylene 3A"Cs
881 HOF Hypofluorous acid 1A'Cs
882 DOCl Hypochlorous acid-d 1A'Cs
883 HOCl hypochlorous acid 1A'Cs
884 HOCl+ hypochlorous acid cation   
885 HOBr Hypobromous acid 1A'Cs
886 HOBr+ Hypobromous acid cation 2A"Cs
887 F2H+ Fluorine, protonated 1A'Cs
888 FHF- Hydrogen difluoride anion 1ΣgD∞h
889 ClFH+ Chlorine fluoride, F-protonated   
890 FClH+ Chlorine fluoride, Cl-protonated   
891 Cl2H+ Chlorine, protonated 1A'Cs
892 CH2Br bromomethyl radical 2A'Cs
893 CH2Br bromomethyl radical   
894 CH2F fluoromethyl radical 2ACs
895 CH2F+ fluoromethyl cation   
896 CH2Cl+ chloromethyl cation   
897 CH2Cl chloromethyl radical 2A'Cs
898 CH2Cl chloromethyl radical 2B1C2v
899 NH2F monofluoroamine 1A'Cs
900 NH2Cl chloramine 1A'Cs
901 H2F2 Hydrogen fluoride dimer 1AgCs
902 CH3F+ methyl fluoride cation   
903 CD3F methylfluoride-d3 1A1C3v
904 CH3F Methyl fluoride 1A1C3v
905 CD3Cl methyl chloride d3 1A1C3v
906 CH3Cl Methyl chloride 1A1C3v
907 CH3Cl+ Methyl chloride cation   
908 SiH3F monofluorosilane 1A1C3v
909 SiH3Cl chlorosilane 1A1C1
910 CH3Br methyl bromide 1A1C3v
911 GeH3F monofluorogermane   
912 GeH3Cl monochlorogermane   
913 SiH3Br bromosilane 1A1C3v
914 NH3Cl+ protonated monochloroammonia   
915 CH3ClH+ methyl chloride, protonated   
916 NH4Cl Ammonium chloride   
917 LiNe+ Lithium Neon cation   
918 Ne2 Neon diatomic 1ΣgD∞h
919 Ne2+ Neon diatomic cation 2ΣuD∞h
920 Ar2 Argon diatomic 1SgD∞h
921 Ar2+ Argon diatomic cation 2ΣuD∞h
922 Li3 Lithium trimer 2B2C2v
923 Li3+ Lithium trimer cation 1A1'D3h
924 C3 carbon trimer 1ΣgD∞h
925 C3 carbon trimer 1A1C2v
926 C3+ carbon trimer cation 2ΣuD∞h
927 SiC2 Silicon dicarbide   
928 C3H3 cyclopropenyl radical 2A'Cs
929 C3H3 Propargyl radical 2B1Cs
930 C3H3- Propargyl anion 1A'Cs
931 C3H3+ cyclopropenyl cation 1A1D3h
932 C3H3+ Propargyl cation 1A1C2v
933 C3H4 cyclopropene 1A1C2v
934 CH2CCH2 allene 1A1D2d
935 CH3CCH propyne 1A'C3v
936 C3H5 Allyl radical 2A2C2v
937 C3H5+ Allyl cation 1A1C2v
938 CH3CHCH 1-propenyl radical 2A'Cs
939 Zn(CH3)2 dimethyl zinc 1A1'D3h
940 C3H6 Cyclopropane 1A1'D3h
941 CH2CHCH3 Propene 1A'Cs
942 C3H7 n-Propyl radical 2A"C1
943 C3H7+ cyclopropane, protonated   
944 CH3CHCH3 Isopropyl radical 2AC2
945 CH3CHCH3+ Isopropyl cation 1AC2
946 C3H8 Propane 1A1C2v
947 SiH2(CH3)2 dimethylsilane 1A1C2v
948 Si3H8 trisilane   
949 LiCN lithium cyanide 1ΣC*V LiCN
950 LiCN lithium cyanide 1A'Cs
951 LiCN lithium cyanide 1ΣC*V LiNC
952 NaCN Sodium Cyanide 1ΣC∞v
953 NaCN Sodium Cyanide 1ACs
954 NaCN Sodium Cyanide 1ΣC∞v
955 KCN Potassium cyanide 1ΣC∞v
956 KCN Potassium cyanide 1ΣC∞v
957 KCN Potassium cyanide 1A'Cs
958 ZnCN Zinc monocyanide 2ΣC∞v
959 ZnNC Zinc isocyanide 2ΣC∞v
960 AlCN Aluminum monocyanide   
961 AlNC Aluminum isocyanide   
962 CN2 3H-Diazirin-3-ylidene 1A1C2v
963 CNN Diazocarbene   
964 NCN Cyanoimidogen 3ΣgD∞h
965 NCN Cyanoimidogen 1ΣgD∞h
966 N3 azide radical 2ΠgD∞h
967 N3- azide anion 1ΣGD∞h
968 N3+ azide cation 3ΣgD∞h
969 N3+ azide cation 3ΣC∞v
970 HCCN cyanomethylene 3A"Cs
971 HCCN cyanomethylene 3ΣC∞v
972 HCCN cyanomethylene   
973 HN3 hydrogen azide 1A'Cs
974 HN3+ Hydrazoic acid cation   
975 HNCNH diiminomethane 1AC2
976 CH2N2 diazirine 1A1C2v
977 CH2NN diazomethane 1A1C2v
978 NH2CN cyanamide 1A'Cs
979 NH2CN cyanamide 1A1C2v
980 HNNNH+ 1,2-Triazadienium   
981 NH2NN+ hydrazoic acid, protonated   
982 CH3CN Acetonitrile 1A1C3v
983 CH3CN- acetonitrile anion 2EC3v
984 CH3CN- acetonitrile anion 2A'Cs
985 CH3CN+ Acetonitrile cation 2EC3v
986 CH3CN+ Acetonitrile cation 2A"Cs
987 CH3NC methyl isocyanide 1A1C3v
988 CHNCH2 2H-Azirine   
989 CHNHCH 1H-Azirine   
990 H2CCNH Ethenimine   
991 H2CNCH methyleneaminomethylene   
992 HCCNH2 Ethynamine   
993 HCNCH2+ 2H-Azirine cation   
994 HNCNH2+ diiminomethane, protonated 1A'Cs
995 NCNH3+ Cyanamide, protonated 1A1C3v
996 NH2CNH+ cyanamide, cn protonated   
997 NH3CN+ cyanamide, amine protonated   
998 CH2CHNH vinylazine 2A"CS cis
999 CH2CHNH vinylazine 2A"CS trans
1000 CH3CHN methylmethaniminyl radical 2A'Cs
1001 NHCHNH2 aminomethanimine 1AC1
1002 C2H5N Aziridine 1A'C1
1003 CH2CHNH2 aminoethene 1AC1
1004 CH2NCH3 N-methylmethanimine 1A'Cs
1005 CH3CHNH ethanimine 1A'CS NH up
1006 CH3CHNH ethanimine 1A'CS NH down
1007 C2H5NH+ Protonated Aziridine 1A1C2v
1008 C2H6N+ aziridine, protonated 1A1C2v
1009 NH2CH2NH2 diaminomethane 1A1C2v
1010 CH3CH2NH2 Ethylamine 1A'Cs
1011 CH3CH2NH2 Ethylamine   
1012 CH3NHCH3 Dimethylamine 1A'Cs
1013 CH3PHCH3 dimethylphosphine 1A'Cs
1014 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1015 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1016 Li2O dilithium oxide 1ΣgD∞h
1017 Li2O+ dilithium oxide cation 2ΠD∞h
1018 Li2S dilithium sulfide 1ΣGD∞h
1019 Li2S dilithium sulfide 1A1C2v
1020 Na2O disodium monoxide 1ΣgLinear
1021 Na2O disodium monoxide 1A1C2v
1022 Na2S Sodium sulfide   
1023 Na2S Sodium sulfide   
1024 LiO2 Lithium dioxide   
1025 NaO2 Sodium superoxide   
1026 CCO Dicarbon monoxide 3ΣC∞v
1027 CCO Dicarbon monoxide 1ΠC∞v
1028 CNO- fulminate 1ΣC∞v
1029 NCO isocyanato radical 2ΠC∞v
1030 NCO- cyanate 1ΣC∞v
1031 SCN thiocyanato radical 2ΠC∞v
1032 SCN- thiocyanide anion 1ΣC∞v
1033 BO2 Boron dioxide 2A'D∞h
1034 BO2- Boron dioxide anion 1ΣgD∞h
1035 BO2+ Boron dioxide cation 3ΣgD∞h
1036 N2O Nitrous oxide 1ΣC∞v
1037 N2O- Nitrous oxide anion 2A'Cs
1038 N2O+ Nitrous oxide cation 2ΠC∞v
1039 NNS Nitrogen sulfide 1ΣC∞v
1040 PPO Phosphorus oxide phosphide 1ΣC∞v
1041 CO2 Carbon dioxide 1ΣgD∞h
1042 CO2- Carbon dioxide anion 2A1C2v
1043 CO2+ Carbon dioxide cation 2ΠgD∞h
1044 CO2+ Carbon dioxide cation 2ΠC∞v
1045 OCS Carbonyl sulfide 1ΣC∞v
1046 OCS+ Carbonyl sulfide cation 2ΠC∞v
1047 SiO2 silicon dioxide 1ΣgD∞h
1048 CS2 Carbon disulfide 1ΣgD∞h
1049 CS2- Carbon disulfide anion 2A1C2v
1050 CS2+ Carbon disulfide cation 2ΠD∞h
1051 TiO2 Titanium dioxide 1A1C2v
1052 SiS2 Silicon disulfide 1ΣGD∞h
1053 GeO2 Germanium dioxide 1ΣgD∞h
1054 OCSe Carbonyl selenide 1ΣC∞v
1055 SCSe Carbon sulfide selenide   
1056 GeS2 Germanium disulfide 1ΣGD∞h
1057 CSe2 Carbon diselenide 1A1D∞h
1058 NO2 Nitrogen dioxide 2A1C2v
1059 NO2- Nitrogen dioxide anion 1A1C2v
1060 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1061 NSO sulfinyl amidogen   
1062 PO2 Phosphorus dioxide 2A1C2v
1063 PO2- Phosphorus dioxide anion 1A1C2v
1064 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1065 SNO Nitrogen oxide sulfide   
1066 AsO2 Aresenic dioxide 2A1C2v
1067 O3 Ozone 1A1Cs
1068 O3- Ozone anion 2B1C2v
1069 O3+ Ozone cation 2A1C2v
1070 SO2 Sulfur dioxide 1A1C2v
1071 SO2- Sulfur dioxide anion 2B1C2v
1072 SO2+ Sulfur dioxide cation 2A1C2v
1073 SSO Disulfur monoxide 1A'Cs
1074 S3 Sulfur trimer 1A1C2v
1075 S3 Sulfur trimer   
1076 S3- Sulfur trimer anion 2B1C2v
1077 S3+ Sulfur trimer cation 2B2C2v
1078 SeO2 Selenium dioxide 1A1C2v
1079 SeO2+ Selenium dioxide cation 2A1C2v
1080 HCCO ketenyl radical 2ΠC∞v
1081 HCCO ketenyl radical 2A"Cs
1082 HCNO fulminic acid 1ΣC∞v
1083 HCNO fulminic acid 1A'Cs
1084 HNCO Isocyanic acid 1A'Cs
1085 HOCN cyanic acid 1A'Cs
1086 HNCS Isothiocyanic acid   
1087 HSCN thiocyanic acid 1A'Cs
1088 HCO2- formate anion 1A1C2v
1089 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1090 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1091 HCOO formate neutral radical 2A'Cs
1092 HOCO Hydrocarboxyl radical 1A'cis
1093 HOCO Hydrocarboxyl radical 1A'trans
1094 HOCO+ Hydrocarboxyl cation 1A'Cs
1095 HNO2+ nitrous acid cation 2A'Cs
1096 O3H+ protonated ozone 1A'Cs
1097 O3H+ protonated ozone   
1098 SO2H+ protonated sulfur dioxide 1A'Cs
1099 C2H2O Oxirene 1A1C2v
1100 CH2CO Ketene 1A1C2v
1101 CH2CO+ Ketene cation 2B1C2v
1102 HCCOH ethynol 1A'Cs
1103 CH2CS Thioketene   
1104 Be(OH)2 Beryllium hydroxide   
1105 Be(OH)2 Beryllium hydroxide   
1106 Mg(OH)2 Magnesium dihydroxide 1AC2
1107 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1108 NH2NO Nitrosamide 1AC1
1109 CH2O2 Dioxirane 1A1C2v
1110 H2COO Dioxymethyl radical 2A'Cs
1111 H2COO+ dioxymethyl cation 2A'Cs
1112 HCOOH Formic acid 1A'Cs
1113 HCOOH Formic acid   
1114 H2O3 Hydrogen trioxide 1AC2
1115 HSSSH trisulfane 1AC2
1116 HSSSH trisulfane 1A'Cs
1117 NaOCH3 Sodium methoxide 1A1C3v
1118 CH2BOH hydroxy(methylene)borane 1A'Cs
1119 BH3CO Borane carbonyl 1A1C3v
1120 CH3BO Borane, methyloxo- 1A1C3v
1121 CH2CHO Vinyloxy radical 2A"Cs
1122 CH2COH+ ketene, protonated   
1123 CH3CO Acetyl radical 2A'Cs
1124 CH3CO+ acetyl cation 1A1C3v
1125 CH2NOH formaldoxime 1A'Cs
1126 CH3NO nitrosomethane 1A'Cs
1127 CHONH2 formamide 1A'Planar
1128 CHONH2 formamide 1ANon-Planar
1129 CNOH3 1,2-oxaziridine 1AC1
1130 HOCHNH hydroxymethylimine 1A'CS H all up
1131 HOCHNH hydroxymethylimine 1A'CS OH down
1132 HOCHNH hydroxymethylimine 1A'CS CH up
1133 CHSNH2 thioformamide   
1134 NHCHSH Methanimidothioic acid   
1135 CH2OOH CH2OOH radical 2AC1
1136 CH3OO methylperoxy radical 2A"Cs
1137 CH3OO- methylperoxy anion 1A'Cs
1138 CH3OO+ methylperoxy cation 1A'Cs
1139 C2H4O Ethylene oxide 1A1C2v
1140 C2H4O+ ethylene oxide cation   
1141 CH2CHOH ethenol 1A'Cs
1142 CH3CHO Acetaldehyde 1A'Cs
1143 CH3CHO+ acetaldehyde cation   
1144 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1145 C2H4S Thiirane 1A1C2v
1146 CH2CHSH Ethenethiol   
1147 CH3CHS Thioacetaldehyde 1A'C1
1148 H2CONH2+ protonated formamide 1A'Cs
1149 NH2CHOH+ Formamide, O-protonated   
1150 CH2(OH)2 methanediol 1AC2
1151 CH3OOH Methyl peroxide 1AC1
1152 CH3SSH Hydrogen methyl disulfide   
1153 HSCH2SH Methanedithiol   
1154 C2H4OH+ ethylene oxide, protonated 1A'Cs
1155 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1156 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1157 CH3CH2O Ethoxy radical 2A'Cs
1158 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1159 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1160 CH3OCH2 methoxymethyl radical 2AC1
1161 NH2CH2OH aminomethanol   
1162 CH3CH2OH Ethanol 1A'Cs
1163 CH3OCH3 Dimethyl ether 1A1C2v
1164 CH3CH2SH ethanethiol 1A'Cs
1165 CH3CH2SH ethanethiol 1AC1
1166 CH3SCH3 Dimethyl sulfide 1A1C2v
1167 CH3SCH3+ dimethyl sulfide cation   
1168 CH3SeCH3 dimethylselenide 1A1C2v
1169 CuF2 Copper difluoride 2ΠgD∞h
1170 ZnF2 Zinc difluoride 1ΣGD∞h
1171 CNF iso cyanogen fluoride 1ΣC∞v
1172 FCN Cyanogen fluoride 1ΣC∞v
1173 ClCN chlorocyanogen 1ΣC∞v
1174 BrCN Cyanogen bromide 1ΣC∞v
1175 FBO Boron monofluoride monoxide   
1176 BeF2 Beryllium fluoride 1ΣgD∞h
1177 MgF2 Magnesium fluoride 1ΣgD∞h
1178 BeCl2 Beryllium chloride 1ΣgD∞h
1179 MgCl2 Magnesium dichloride 1ΣgC2v
1180 CaCl2 Calcium Chloride 1ΣgD∞h
1181 ZnCl2 Zinc dichloride 1ΣGD∞h
1182 BeBr2 Beryllium bromide   
1183 CaBr2 Calcium dibromide   
1184 CaF2 Calcium difluoride 1ΣgC2v
1185 FCO Carbonyl fluoride 2A'Cs
1186 FCO+ Carbonyl fluoride cation 1ΣC∞v
1187 ClCO carbonyl monochloride 2A'Cs
1188 BF2 Boron difluoride radical 2A1C2v
1189 FNO Nitrosyl fluoride 1A'Cs
1190 ClNO Nitrosyl chloride 1A'Cs
1191 FNS Thionitrosyl fluoride 1A'Cs
1192 FSN Thiazyl fluoride 1A'Cs
1193 OPCl Phosphorus oxychloride   
1194 BrNO Nitrosyl bromide 1A'Cs
1195 CF2 Difluoromethylene 1A1D∞h
1196 CF2 Difluoromethylene 3B1C2v
1197 CF2- Difluoromethylene anion 2B1C2v
1198 CF2+ Difluoromethylene cation 2A1C2v
1199 CFCl chlorofluoromethylene 1A'Cs
1200 SiF2 Silicon difluoride 1A1C2v
1201 SiF2 Silicon difluoride 3B1C2v
1202 SiF2+ Silicon difluoride cation 2A1C2v
1203 CCl2 dichloromethylene 1A1C2v
1204 CCl2- dichloromethylene anion 2B1C2v
1205 CCl2+ dichloromethylene cation 2A1C2v
1206 SiCl2 Dichlorosilylene 1A1C2v
1207 GeF2 Germanium difluoride 1A1C2v
1208 GeCl2 Germanium dichloride 1A1C2v
1209 CBr2 dibromomethylene 1A1C2v
1210 CBr2 dibromomethylene 3B1C2v
1211 FOO Dioxygen monofluoride radical 2A"Cs
1212 FOO+ Fluorine dioxide cation   
1213 ClOO chloroperoxy radical 2A"Cs
1214 ClOO+ chloroperoxy cation 1A'Cs
1215 OClO Chlorine dioxide 2B1D∞h
1216 OClO- Chlorine dioxide anion 1A'Cs
1217 OClO+ Chlorine dioxide cation 1A1C2v
1218 ClSO Sulfur chloride oxide 2A"Cs
1219 ClS2 Sulfur chloride 2A"Cs
1220 BrOO Bromine dioxide   
1221 OBrO Bromine dioxide radical 2B1C2v
1222 NF2 Difluoroamino radical 2B1C2v
1223 NF2+ Difluoroamino cation 1A1C2v
1224 PF2 Phosphorus difluoride   
1225 PF2+ Phosphorus difluoride cation   
1226 FClO chlorosyl fluoride 1A'Cs
1227 F2O Difluorine monoxide 1A1C2v
1228 ClOF Chlorine hypofluorite 1A'Cs
1229 SF2 sulfur difluoride 1A1C2v
1230 SF2- sulfur difluoride anion 2A'Cs
1231 SF2- sulfur difluoride anion 2ΠD∞h
1232 SF2+ sulfur difluoride cation 2B1C2v
1233 Cl2O Dichlorine monoxide 1A1C2v
1234 SCl2 Sulfur dichloride 1A1C2v
1235 SeF2 Selenium difluoride   
1236 BrOCl Bromine hypochlorite 1A'Cs
1237 SeCl2 Selenium Dichloride   
1238 SBr2 Sulfur dibromide   
1239 SeBr2 Selenium dibromide   
1240 BrOBr Bromine oxide 1A1C2v
1241 F3- trifluoride anion 1ΣgD∞h
1242 Cl3- trichloride anion 1ΣgD∞h
1243 Br3- tribromide anion   
1244 SFCl Sulfur chloride fluoride   
1245 HCCF Fluoroacetylene 1ΣC∞v
1246 HCCF+ fluoroacetylene cation 2ΠC∞v
1247 HCCCl Chloroacetylene 1ΣC∞v
1248 HCCBr bromoacetylene 1ΣC∞v
1249 HFCO formyl fluoride 1A'Cs
1250 HFCO+ formyl fluoride cation 2A'Cs
1251 COHCl Formyl chloride 1A'Cs
1252 COHBr Formyl bromide 1A'Cs
1253 BHF2 Difluoroborane 1A1C2v
1254 BHCl2 Borane, dichloro- 1A1C2v
1255 CHCl2 dichloromethyl radical 2B1C2v
1256 CHCl2 dichloromethyl radical 2A'Cs
1257 CHF2 difluoromethyl radical 2ACs
1258 CHF2+ difluoromethyl cation   
1259 CHFCl Chlorofluoromethyl radical   
1260 CHFCl+ Chlorofluoromethyl cation   
1261 CHCl2+ dichloromethyl cation   
1262 CHBr2 dibromomethyl radical   
1263 HOClO Chlorous acid 1AC1
1264 NHF2 difluoramine   
1265 NHCl2 dichloroamine   
1266 CH2F2 Methane, difluoro- 1A1C2v
1267 CH2FCl fluorochloromethane 1A'Cs
1268 SiH2F2 difluorosilane   
1269 CH2Cl2 Methylene chloride 1A1C2v
1270 CH2BrF Methane, bromofluoro- 1A'Cs
1271 CH2BrCl Methane, bromochloro- 1A'Cs
1272 CH2Br2 dibromomethane 1A1C2v
1273 SiH2Cl2 dichlorosilane 1A1C2v
1274 CH3MgBr Methyl Magnesium Bromide   
1275 CH2CHF Ethene, fluoro- 1A'Cs
1276 C2H3Cl Ethene, chloro- 1A'Cs
1277 C2H3Br vinyl bromide 1A'Cs
1278 CH2FOH fluoromethanol   
1279 CH3OCl methyl hypochlorite 1A'Cs
1280 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1281 CHClCH3 1-chloroethyl radical 2AC1
1282 C2H5F fluoroethane 1A'Cs
1283 CH3CH2Cl Ethyl chloride 1A'Cs
1284 C2H5Br Ethyl bromide 1A'Cs
1285 KrF2 Krypton difluoride 1ΣGD∞h
1286 B4H10 Tetraborane(10) 1A1C2v
1287 C4 Carbon tetramer 3ΣgD∞h
1288 C4 Carbon tetramer   
1289 C4+ Carbon tetramer cation 2ΠgD∞h
1290 C4H2 Diacetylene 1ΣgD∞h
1291 C4H2+ diacetlyene cation 2ΠgD∞h
1292 C2H3CCH 1-Buten-3-yne 1A'C1
1293 C4H4 cyclobutadiene 1AgD2h
1294 C4H4 Tetrahedrane   
1295 H2CCCCH2 Butatriene 1AgD2h
1296 C4H6 1-Methylcyclopropene 1AC1
1297 C4H6 Cyclobutene 1A1C2v
1298 C4H6 Methylenecyclopropane 1A1C2v
1299 CH2CCHCH3 1,2-Butadiene 1A'C1
1300 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1301 CH2CHCHCH2 1,3-Butadiene 1AC2
1302 CH3CCCH3 2-Butyne 1A1'D3h
1303 CHCCH2CH3 1-Butyne 1A'Cs
1304 CH3CHCHCH2 methylallyl radical 2A"Cs
1305 C4H8 methylcyclopropane 1A'Cs
1306 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1307 CH2CHCH2CH3 1-Butene 1AC1
1308 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1309 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1310 Al(CH3)3 trimethyl aluminum 1A'C3h
1311 C(CH3)3 Tert-butyl radical 2A"C3v
1312 CH2CH(CH3)2 Isobutyl radical 2A'C1
1313 CH3CHCH2CH3 2-Butyl radical 1AC1
1314 CH3CH(CH3)CH3 Isobutane 1A1C3v
1315 CH3CH2CH2CH3 Butane 1AgAnti
1316 CH3CH2CH2CH3 Butane 1AGauche
1317 Li3N trilithium nitride 1A'D3h
1318 Li3N trilithium nitride 1A1C3v
1319 C2N2 Cyanogen 1ΣgD∞h
1320 C2N2+ Cyanogen cation 2ΠgD∞h
1321 P4 Phosphorus tetramer 1A1Td
1322 As4 Arsenic tetramer 1A1Td
1323 HCCCN Cyanoacetylene 1ΣC∞v
1324 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1325 H2CNCN cyanamide, methylene   
1326 HNCCNH Ethenediimine   
1327 C3H3N acrylonitrile 1A'Cs
1328 C3H3N+ acrylonitrile cation 2A"Cs
1329 CH3N3 methyl azide 1A'Cs
1330 NH2CCNH2 Diaminoacetylene 1AC2
1331 NH2CH2CN Aminoacetonitrile 1A'Cs
1332 CH3NHN2+ methyl azide, protonated 1AC1
1333 C2H5CN ethyl cyanide 1A'Cs
1334 CH5N3 Guanidine 1AC1
1335 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1336 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1337 H2NCHCHNH2 diaminoethylene   
1338 CH6N3+ guanidinium 1A1'D3h
1339 CH6N3+ guanidinium 1A1D3
1340 C3H7N Cyclopropylamine 1A'C1
1341 CH7N3 triaminomethane   
1342 C4H8 cyclobutane 1A1D2d
1343 C2H8N2 Ethylenediamine 1AgC2h
1344 CH3NHNHCH3 dimethyl hydrazine 1AC2
1345 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1346 N(CH3)3 Trimethylamine 1A1C3v
1347 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1348 P(CH3)3 trimethylphosphine 1A1C3v
1349 N(SiH3)3 trisilylamine   
1350 As(CH3)3 trimethyl arsine 1A1C3v
1351 (CH3)3NH+ protonated trimethyl amine   
1352 C3H7NH3+ n-propylamine, protonated 1A'Cs
1353 Na2O2 disodium dioxide   
1354 K2O2 dipotassium dioxide   
1355 C3O Tricarbon monoxide 1ΣC∞v
1356 B2O2 Diboron dioxide 1ΣgD∞h
1357 ONNO NO dimer 1Agtrans C2H
1358 ONNO NO dimer 1A1cis C2V
1359 S2N2 Disulfur dinitride 1AGD2h
1360 CO3-- carbonate 1A1'D3h
1361 CS3-- Carbonotrithioate   
1362 NO3 Nitrogen trioxide 2B2one long, two short
1363 NO3- nitrate anion 1A1'D3h
1364 NO3+ nitrogen trioxide cation 1A1C2v
1365 NO3+ nitrogen trioxide cation 1A1'D3h
1366 SO3 Sulfur trioxide 1A1'D3h
1367 SO3- Sulfur trioxide anion 2A1pyramidal
1368 SO3- Sulfur trioxide anion 2A2"planar
1369 SO3-- Sulfate dianion   
1370 SO3+ Sulfur trioxide cation 2A2'D3h
1371 SeO3 selenium trioxide 1A1'D3h
1372 S4 Sulfur tetramer   
1373 S4 Sulfur tetramer   
1374 S4 Sulfur tetramer   
1375 HCO3- bicarbonate anion   
1376 HNO3 Nitric acid 1A'Cs
1377 HSO3 Hydroxysulfonyl radical 2AC1
1378 NH2NO2 nitramide 1A'Cs
1379 C3H2O Propadienal   
1380 C3H2O Propadienal   
1381 C2H2O2 Ethanedial 1AgC2h
1382 H2CO3 Carbonic acid 1A1C2v
1383 H2NO3+ Nitric Acid, Protonated 1A1C2v
1384 H2SO3 Sulfurous acid 1A'Cs
1385 CH3NCO methylisocyante   
1386 HOCH2CN cyanomethanol   
1387 CH3COO- acetate anion 1A'eclipsed
1388 CH3NO2 Methane, nitro- 1A'Cs
1389 CH3ONO Methyl nitrite 1A'C1
1390 NH2COOH Carbamic acid 1A'Cs
1391 NH2COOH Carbamic acid 1AC1
1392 H3BO3 Boric acid 1A'C3h
1393 H3AlO3 Aluminum hydroxide   
1394 H3CO3+ carbonic acid, protonated 1A'C3h
1395 C3H4O allenol 1A'Cs
1396 C3H4O Cyclopropanone 1A1C2v
1397 CH2CHCHO Acrolein 1A'Cs
1398 CH2CHCHO Acrolein   
1399 NH2CONH2 Urea 1AC2
1400 NH2CONH2 Urea 1A'Cs
1401 NH2CONH2 Urea 1A1C2v
1402 NH2CSNH2 Thiourea 1AC2
1403 C2H4O2 1,3-dioxetane 1AgD2h
1404 CH3COOH Acetic acid 1A'Cs
1405 CH3OCHO methyl formate 1A'Cs
1406 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1407 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1408 NH3COOH+ protonated Carbamic acid 1A'Cs
1409 CH3COCH2 Acetonyl radical 2A"Cs
1410 CH2C(OH)NH2 1-amino vinyl alchohol   
1411 CH3C(OH)=NH Ethaninidic acid   
1412 CH3CHNOH Acetaldoxime 1A'CS trans
1413 CH3CHNOH Acetaldoxime 1A'CS cis
1414 CH3CONH2 Acetamide 1A'C1
1415 HCONHCH3 N-methylformamide 1A'CS cis
1416 HCONHCH3 N-methylformamide 1A'CS trans
1417 CH3CSNH2 Ethanethioamide   
1418 CH5N2O+ urea, N-protonated 1A'Cs
1419 H2NCOHNH2+ urea, protonated 1A'Cs
1420 C2H5OO ethylperoxy radical 2A'Cs
1421 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1422 C3H5OH Cyclopropanol 1AC1
1423 C3H6O 2-Propen-1-ol 1AC1
1424 C3H6O Acetone enol 1A'Cs
1425 C3H6O Oxetane 1A1C2v
1426 C3H6O Oxetane 1A'Cs
1427 C3H6O Propylene oxide 1AC1
1428 CH3CH2CHO Propanal 1A'Cs
1429 CH3COCH3 Acetone 1A1C2v
1430 CH3COCH3- acetone anion 2A'Cs
1431 C3H6S Thietane 1A'Cs
1432 C3H6S Thiirane, methyl- 1AC1
1433 CH3CSCH3 Thioacetone 1A1C2v
1434 C2H6O2 1,2-Ethanediol 1AgC2h
1435 CH3OOCH3 dimethylperoxide 1AgC2h
1436 CH3OOCH3 dimethylperoxide 1AC2
1437 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1438 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1439 CH3SSCH3 Disulfide, dimethyl 1AC2
1440 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1441 C3H7OH 1-Propanol 1A'Cs
1442 C3H7OH 1-Propanol   
1443 CH3CHOHCH3 Isopropyl alcohol 1AC1
1444 CH3OC2H5 Ethane, methoxy- 1A'Cs
1445 C3H7SH 1-Propanethiol 1A'Cs
1446 CH3CHSHCH3 2-Propanethiol 1A'Cs
1447 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1448 Li2F2 Lithium fluoride dimer   
1449 Na2Cl2 Disodium dichloride 1AgC2h
1450 C2F2 difluoroacetylene 1ΣgD∞h
1451 C2Cl2 dichloroacetylene 1ΣgC2h
1452 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1453 FNO2 Nitryl fluoride 1A1C2v
1454 FONO Nitrosyl hypofluorite 1A'CS cis
1455 ClNO2 Nitryl chloride 1A1C2v
1456 ClONO chlorine nitrite 1A'CS cis
1457 BrONO Bromine nitrite 1A'CS trans
1458 N2F2 (Z)-Difluorodiazene 1A1C2v
1459 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1460 CF2O Carbonic difluoride 1A1C2v
1461 CF2O+ Carbonic difluoride cation   
1462 COFCl Carbonic chloride fluoride 1A'Cs
1463 CCl2O Phosgene 1A1C2v
1464 Cl2CS Thiophosgene 1A1C2v
1465 COBr2 Carbonic dibromide 1A1C2v
1466 BF3 Borane, trifluoro- 1A'D3h
1467 BF3- Borane, trifluoro- anion 2A1D3h
1468 BF3- Borane, trifluoro- anion 2A1C3v
1469 BF3+ boron trifluoride cation 2A2'D3h
1470 BF3+ boron trifluoride cation 2B2C2v
1471 BF3+ boron trifluoride cation   
1472 AlF3 Aluminum trifluoride 1A1'D3h
1473 BClF2 Chlorodifluoroborane   
1474 AlF2Cl Aluminum chloride difluoride 1A1C2v
1475 ScF3 Scandium trifluoride 1A1'D3h
1476 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1477 BCl3 Borane, trichloro- 1A1'D3h
1478 BCl3+ Boron Trichloride cation   
1479 GaF3 Gallium trifluoride 1A1'D3h
1480 AlCl3 Aluminum trichloride 1A1'D3h
1481 GaCl3 Gallium trichloride 1A1'D3h
1482 BBr3 Boron tribromide 1A1'D3h
1483 ClO3- chlorate anion 1A1C3v
1484 CF3 Trifluoromethyl radical 2A1C3v
1485 CF3- Trifluoromethyl anion 1A1C3v
1486 CF3+ Trifluoromethyl cation 1A1'D3h
1487 CF2Cl difluorochloromethyl radical   
1488 SiF3 Silicon trifluoride radical 2A1C3v
1489 SiF3+ Silicon trifluoride cation 1A1'D3h
1490 CFCl2 dichlorofluoromethyl radical   
1491 CCl3 Trichloromethyl radical 2A1C3
1492 CCl3- Trichloromethyl anion 1A1C3v
1493 CCl3+ Trichloromethyl cation 1A1'D3h
1494 SiCl3 trichlorosilyl radical 2A1C3v
1495 SiCl3+ trichlorosilyl cation 1A1'D3h
1496 CBr3 tribromomethyl radical   
1497 FOOF Perfluoroperoxide 1AC2
1498 ClO2F Chloryl fluoride 1A'Cs
1499 F2SO Thionyl Fluoride 1A'Cs
1500 ClOOCl Dichlorine dioxide 1AC2
1501 FSSF Difluorodisulfane 1AC2
1502 S2F2 Thio-thionyl fluoride 1A'Cs
1503 SOCl2 thionyl chloride 1A'Cs
1504 SSCl2 Thiothionyl chloride   
1505 SeOCl2 selenium oxychloride 1A'Cs
1506 NF3 Nitrogen trifluoride 1A1C3v
1507 NF3- Nitrogen trifluoride anion 2A1C3v
1508 NF3- Nitrogen trifluoride anion 2ACs
1509 NF3+ Nitrogen trifluoride cation 2A1C3v
1510 PF3 Phosphorus trifluoride 1A1C3v
1511 NCl3 nitrogen trichloride 1A1C3v
1512 AsF3 Arsenic trifluoride 1A1C3v
1513 PCl3 Phosphorus trichloride 1A1C3v
1514 AsCl3 Arsenous trichloride 1A1C3v
1515 NBr3 Nitrogen Tribromide 1A1C3v
1516 PBr3 Phosphorus tribromide 1A1C3v
1517 ClSSCl Disulfur dichloride 1AC2
1518 SF3 Sulfur trifluoride 2A'Cs
1519 ClF3 Chlorine trifluoride 1A1'D3h
1520 ClF3 Chlorine trifluoride 1A1C2v
1521 BrF3 Bromine trifluoride 1A1C2v
1522 HClO3 Chloric Acid 1A'Cs
1523 HClO3 Chloric Acid 1AC1
1524 CHF3 Methane, trifluoro- 1A1C3v
1525 CHF2Cl difluorochloromethane 1A'Cs
1526 SiHF3 trifluorosilane   
1527 CHFCl2 fluorodichloromethane 1A'Cs
1528 CDCl3 trichloromethane-d 1A1C3v
1529 CHCl3 Chloroform 1A1C3v
1530 CHBrF2 Methane, bromodifluoro- 1A'Cs
1531 SiHCl3 Trichlorosilane 1A1C3v
1532 CHFClBr fluorochlorobromomethane 1AC1
1533 CHBrCl2 Methane, bromodichloro- 1A'Cs
1534 CHBr2F dibromofluoromethane   
1535 CHClBr2 Methane, dibromochloro- 1A'Cs
1536 CHBr3 bromoform 1A1C3v
1537 NF3H+ protonated nitrogen trifluoride 1A1C3v
1538 AsF3H+ Arsenic trifluoride, protonated   
1539 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1540 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1541 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1542 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1543 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1544 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1545 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1546 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1547 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1548 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1549 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1550 CH3COF Acetyl fluoride 1A'NULL
1551 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1552 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1553 CH3COCl Acetyl Chloride 1A'Cs
1554 C2H4F2 1,2-difluoroethane 1AgC2H anti
1555 C2H4F2 1,2-difluoroethane 1AC2 gauche
1556 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1557 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1558 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1559 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1560 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1561 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1562 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1563 CH2BrCH2Cl 1-bromo-2-chloroethane   
1564 CH2BrCH2Cl 1-bromo-2-chloroethane   
1565 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1566 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1567 CH2CHCH2F Allyl Fluoride   
1568 CH2CHCH2F Allyl Fluoride   
1569 CH3CHCHF trans-1-Fluoro-1-propene   
1570 C3H5Cl 1-Propene, 3-chloro- 1AC1
1571 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1572 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1573 CH2FCH2OH 2-fluoroethanol   
1574 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1575 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1576 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1577 CH2FCH2CH3 1-Fluoropropane   
1578 CH3CHFCH3 2-Fluoropropane 1A'Cs
1579 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1580 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1581 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1582 CH3CH2CH2Br n-propyl bromide 1A'Cs
1583 CH3CHBrCH3 i-propyl bromide 1A'Cs
1584 B5H9 pentaborane9   
1585 C5H4 pentatetraene   
1586 C5H5 cyclopentadienyl radical 2B1C2v
1587 C5H5- cylopentadienyl anion 1A1'D5h
1588 C5H6 1,3-Cyclopentadiene 1A1C2v
1589 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1590 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1591 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1592 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1593 C5H6 Propellane 1A1D3h
1594 C5H7 cyclopentenyl radical 2A2C2v
1595 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1596 C5H8 1,2-Pentadiene 1A'C1
1597 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1598 C5H8 1,3-Pentadiene, (E)- 1A'C1
1599 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1600 C5H8 1,4-Pentadiene 1AC2
1601 C5H8 1-pentyne 1A'Cs
1602 C5H8 2,3-Pentadiene 1AC1
1603 C5H8 Bicyclo[1.1.1]pentane   
1604 C5H8 Cyclobutane, methylene- 1A'Cs
1605 C5H8 Cyclopentene 1A'Cs
1606 C5H8 Ethenylcyclopropane 1A'Cs
1607 C5H10 1-Butene, 2-methyl- 1AC1
1608 C5H10 2-Butene, 2-methyl- 1A'Cs
1609 C5H10 2-Pentene, (E)- 1A'Cs
1610 C5H10 2-Pentene, (Z)- 1AC1
1611 C5H10 Cyclopentane 1AC1
1612 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1613 CH2CHCH2CH2CH3 1-pentene 1AC1
1614 CH2CHCH2CH2CH3 1-pentene 1AC1
1615 C5H11 2-Methylbut-2-yl radical 1AC1
1616 C5H12 Butane, 2-methyl- 1AC1
1617 C5H12 Pentane 1A1C2v
1618 C5H12 Propane, 2,2-dimethyl- 1A1Td
1619 Si(CH3)4 tetramethylsilane 1A1Td
1620 N2O3 Dinitrogen trioxide 1A'Cs
1621 C3H2N2 Malononitrile 1A1Cs
1622 CH2N4 1H-Tetrazole 1A'Cs
1623 C3H3N2 imidazolyl radical 2B1C2v
1624 C3H3N2- imidizolyl anion 1A1C2v
1625 C4H4N pyrrolide radical 2A2C2v
1626 C4H4N- pyrrolide anion 1A1C2v
1627 C3H4N2 1H-Imidazole 1A'Cs
1628 C3H4N2 1H-Pyrazole 1A'Cs
1629 C3H4N2 2H-Imidazole 1A1C2v
1630 C3H4N2 4H-Imidazole 1A'Cs
1631 C4H5N (E)-2-Butenenitrile 1A'Cs
1632 C4H5N (Z)-2-Butenenitrile 1A'Cs
1633 C4H5N Cyclopropanecarbonitrile 1A'Cs
1634 C4H5N Pyrrole 1A1C2v
1635 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1636 C4H6N+ pyrrole, beta-protonated 1A'Cs
1637 C4H6N+ pyrrole, protonated 1A1C2v
1638 C3H6N2 3-Aminopropionitrile 1A'Cs
1639 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1640 CH3CH2CH2CN Butanenitrile 1A'Cs
1641 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1642 C5H8 Spiropentane 1A1D2d
1643 C4H9N Cyclobutylamine 1A'Cs
1644 C4H9N Pyrrolidine 1A'Cs
1645 C3H10N2 1,2-Diaminopropane 1AC1
1646 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1647 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1648 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1649 NH(C2H5)2 diethylamine 1A'Cs
1650 NC4H12+ tetramethyl ammonium cation 1A1Td
1651 C3O2 Carbon suboxide 1ΣGD∞h
1652 C3O2+ Carbon suboxide cation 2ΠUD∞h
1653 B2O3 diboron trioxide   
1654 B2O3 diboron trioxide   
1655 MgCO3 Magnesium Carbonate 1A1C2v
1656 BeCO3 Beryllium Carbonate 1A1C2v
1657 CaCO3 Calcium Carbonate 1A1C2v
1658 ONONO Nitrosyl nitrite 1A1C2v
1659 PO4--- phosphate 1A1Td
1660 SO4-- sulfate 1A1Td
1661 HOONO2 peroxy nitric acid 1AC1
1662 HSO4- bisulfate anion 1A'Cs
1663 C3H2O2 Propiolic acid 1A'Cs
1664 CHOCOOH oxo acetic acid 1A'Cs
1665 CHOOCHO diformyl ether   
1666 H2SO4 Sulfuric acid 1AC1
1667 H2SeO4 Selenic acid 1AC2
1668 C3H3NO Isoxazole 1A'Cs
1669 C3H3NO Oxazole 1A'Cs
1670 C3H3NS Thiazole   
1671 CH3NO3 Methyl nitrate 1A'Cs
1672 H3PO4 Phosphoric Acid 1AC3
1673 C4H4O Furan 1A1C2
1674 CH3COCCH 3-butyn-2-one 1A'Cs
1675 C4H4S Thiophene 1A1C2v
1676 C4H4Se selenophene   
1677 C3H4O2 β–Propiolactone 1A'Cs
1678 C3H4O2 2-Propenoic acid 1A'Cs
1679 C3H4O2 Methyl glyoxal 1A'Cs
1680 C3H4O2 propanedial 1AC1
1681 C3H4O2 propenalol 1A'Cs
1682 HOCHCCHOH allenediol 1AC2
1683 C2H4O3 1,2,3-trioxolane 1A'Cs
1684 C2H4O3 trioxolane124 1AC2
1685 HOCH2COOH Hydroxyacetic acid 1ACs
1686 CH2CHCONH2 Acrylamide 1ACs
1687 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1688 CH3OCH2CN Methoxyacetonitrile 1AC1
1689 CH5N3S Hydrazinecarbothioamide 1AC1
1690 H2NCH2COOH Glycine 1A'Cs
1691 CH3SO2NH2 methanesulfonamide 1A'Cs
1692 C4H6O cis-2-butenal 1ACs
1693 C4H6O Cyclobutanone 1A1C2v
1694 C4H6O Furan, 2,3-dihydro- 1AC1
1695 C4H6O Furan, 2,5-dihydro- 1A1Cs
1696 CH2CHOCHCH2 Vinyl ether 1A1C2v
1697 CH2CHOCHCH2 Vinyl ether 1AC1
1698 CHOCHCHCH3 2-Butenal 1A'Cs
1699 C4H6S Thiophene, 2,3-dihydro- 1AC1
1700 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1701 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1702 CH2CHSCHCH2 Divinyl sulfide   
1703 C2H6N2O Urea, methyl- 1AC1
1704 C3H6O2 1,3-Dioxolane 1AC1
1705 CH3CH2COOH Propanoic Acid 1A'Cs
1706 CH3COOCH3 methyl acetate 1A'Cs
1707 HCOOC2H5 Ethyl formate 1A'Cs
1708 C2H6O2S Dimethyl sulfone 1A1C2v
1709 CH3SSSCH3 dimethyl trisulfide 1AC2
1710 C3H7NO dimethylformamide 1A'Cs
1711 C3H7NO Propanamide 1A'C1
1712 C2H3OC2H5 Ethene, ethoxy- 1AC1
1713 C4H8O Cyclobutanol 1A'C1
1714 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1715 CH3COCH2CH3 2-Butanone 1AC1
1716 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1717 CHOCH2CH2CH3 Butanal 1A'Cs
1718 C4H8S Thiophene, tetrahydro- 1AC1
1719 C3H8O2 1,3-Propanediol 1A1C1
1720 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1721 C3H8O2 Methane, dimethoxy- 1AC2
1722 C3H8O2 Methane, dimethoxy- 1A1C2v
1723 C3H8O2 Propylene glycol 1AC1
1724 C3H8S2 1,3-Propanedithiol 1A1C1
1725 C4H10O 1-Butanol 1A'Cs
1726 C4H10O 1-Propanol, 2-methyl- 1AC1
1727 C4H10O 2-Butanol, (.+/-.)- 1AC1
1728 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1729 C4H10O Ethoxy ethane 1A1C2v
1730 C4H10O Methyl propyl ether 1AC1
1731 C4H10O Propane, 2-methoxy- 1A'Cs
1732 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1733 C2H5SC2H5 Diethyl sulfide 1A1C2v
1734 C4H9SH 1-Butanethiol   
1735 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1736 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1737 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1738 FNO3 Fluorine nitrate 1A'Cs
1739 ClONO2 Chlorine nitrate 1A'Cs
1740 BrONO2 Bromine nitrate 1A'Cs
1741 TiCl4 Titanium tetrachloride 1A1Td
1742 ClO4- perchlorate anion 1A1Td
1743 BF4- tetrafluoroboron anion 1A1Td
1744 ClFO3 Perchloryl fluoride 1A1Cs
1745 SO2F2 Sulfuryl fluoride 1A1C2v
1746 SO2Cl2 Sulfuryl chloride 1A1C2v
1747 F3NO Nitrogen trifluoride oxide 1A1C3v
1748 F3PO Phosphoryl fluoride 1A1C3v
1749 Cl3PO Phosphoryl chloride 1A1C3v
1750 CF4 Carbon tetrafluoride 1A1Td
1751 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1752 SiF4 Silicon tetrafluoride 1A1Td
1753 CF2Cl2 difluorodichloromethane 1A1C2v
1754 TiF4 Titanium tetrafluoride 1A1Td
1755 CFCl3 Trichloromonofluoromethane 1A1C3v
1756 CF3Br Bromotrifluoromethane 1A1C3v
1757 GeF4 Germanium tetrafluoride 1A1Td
1758 CCl4 Carbon tetrachloride 1A1Td
1759 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1760 SiCl4 Silane, tetrachloro- 1A1Td
1761 CBrCl2F bromodichlorofluoromethane   
1762 CBrCl3 Methane, bromotrichloro- 1A1C3v
1763 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1764 GeCl4 Germanium Tetrachloride 1A1Td
1765 CBr2ClF dibromochlorofluoromethane   
1766 CBr2Cl2 dibromodichloromethane 1A1C2v
1767 CFBr3 fluorotribromomethane 1A1C3v
1768 CBr3Cl tribromochloromethane 1A1C3v
1769 CBr4 Carbon tetrabromide 1A1Td
1770 SiBr4 Silicon tetrabromide 1A1Td
1771 GeBr4 Germanium tetrabromide   
1772 ClOF3 Chlorine trifluoride oxide 1A'Cs
1773 SF4 Sulfur tetrafluoride 1A1C2v
1774 SeF4 Selenium tetrafluoride   
1775 SCl4 Sulfur tetrachloride   
1776 C2HF3 Trifluoroethylene 1A'Cs
1777 C2HF3+ Trifluoroethylene cation 2A"Cs
1778 CHClCCl2 Trichloroethylene 1A'Cs
1779 HClO4 perchloric acid 1ACs
1780 HSO3F Fluorosulfonic acid 1AC1
1781 CF3OH trifluoromethanol 1A'Cs
1782 CH2ClCCCl 1,3-dichloropropyne   
1783 CHCl2CCH 3,3-dichloropropyne   
1784 CHCl2CHO dichloroacetaldehyde 1AC1
1785 CHCl2CHO dichloroacetaldehyde   
1786 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1787 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1788 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1789 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1790 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1791 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1792 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1793 SiCl3CH3 methyltrichlorosilane 1A1C3v
1794 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1795 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1796 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1797 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1798 CH2FCH2CH2F 1,3-difluoropropane   
1799 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1800 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1801 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1802 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1803 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1804 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1805 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1806 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1807 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1808 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1809 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1810 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1811 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1812 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1813 C2H2N2O Furazan   
1814 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1815 NH3BF3 Amminetrifluoroboron 1A1C3v
1816 C6H2 hexatriyne 1ΣgD∞h
1817 C6H4 Benzyne 1A1C2v
1818 C6H5 phenyl 2A1C2v
1819 C6H5- phenyl anion 1A1C2v
1820 C6H6 Prismane   
1821 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1822 C6H6 Benzene 1A1gD6h
1823 C6H6 Benzvalene 1A1C2v
1824 C6H6 Dewar Benzene   
1825 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1826 C6H6 Trimethylenecycopropane 1A'D3h
1827 C6H7+ benzene, protonated 1A1C2v
1828 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1829 C6H8 1,4-Cyclohexadiene 1AgC2v
1830 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1831 C6H10 1,5-Hexadiene 1AgC2
1832 C6H10 3-Hexyne 1A1C2v
1833 C6H10 cyclohexene 1AC2
1834 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1835 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1836 C6H12 (E)-2-Hexene 1AC1
1837 C6H12 (E)-hex-3-ene 1AGCi
1838 C6H12 (Z)-hex-2-ene 1AC1
1839 C6H12 (Z)-hex-3-ene 1AC2
1840 C6H12 2,3-dimethylbut-1-ene 1A'C2
1841 C6H12 Cyclohexane 1A1gChair
1842 C6H12 Cyclohexane 1Atwist boat
1843 C6H12 hex-1-ene 1A'Cs
1844 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1845 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1846 C4H2N2 Fumaronitrile 1AgC2h
1847 C2H2N4 sym-tetrazine 1AgD2h
1848 C4H4N2 Pyrazine 1AgD2h
1849 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1850 B3N3H6 borazine 1A1'D3h
1851 C6H6 Fulvene 1A1C2v
1852 C5H6N+ Pyridinium 1A1C2v
1853 C5H7N Cyclobutanecarbonitrile 1A'Cs
1854 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1855 C5H11N Piperidine 1A'NH axial
1856 Na2CO3 Sodium Carbonate 1A1C2v
1857 C2O4-- oxalate anion 1A1D2d
1858 MgSO4 Magnesium Sulfate 1A1C2v
1859 C3H2O3 vinylene carbonate   
1860 C2H2O4 Oxalic Acid 1AgC2h
1861 C2H3NO3 Oxamic acid 1A'H out
1862 C2H3NO3 Oxamic acid 1A'H in
1863 C2H4N2O2 Oxalamide 1AgC2h
1864 C2H4N2S2 Ethanedithioamide 1AGC2h
1865 C2H4CO3 Ethylene carbonate 1A1C2v
1866 C2H4CO3 Ethylene carbonate 1AC2
1867 C2H4O4 Formic acid dimer 1AGC2h
1868 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1869 C5H6O 2H-Pyran   
1870 C5H6O 2-methylfuran 1A'Cs
1871 C5H6O 3-Methylfuran 1A'Cs
1872 C5H6O Pentadienal   
1873 C4H6O2 γ–Butyrolactone 1AC1
1874 C4H6O2 2,3-Butanedione 1AgC2h
1875 C4H6O2 Crotonic Acid 1A'Cs
1876 C4H6OS Vinyl sulfoxide 1A'Cs
1877 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1878 C3H6O3 1,3,5-Trioxane 1A1C1
1879 C3H6S3 1,3,5-Trithiane 1A1C3v
1880 C4H7NO 2-Pyrrolidinone 1AC1
1881 C4H7NO Ethoxyacetonitrile 1A'Cs
1882 C3H7ONO Propyl nitrite 1A'Cs
1883 C3H7ONO Propyl nitrite 1AC1
1884 CH3CH(NH2)COOH Alanine 1AC1
1885 CH3NHCH2COOH Sarcosine 1AC1
1886 NH2CH2CH2COOH β–alanine 1AC1
1887 C5H8O Cyclopentanone 1AC2
1888 C5H8O Methyl cyclopropyl ketone 1A'Cs
1889 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1890 C4H8O2 1,3-Dioxane 1A'Cs
1891 C4H8O2 Ethyl acetate 1A'Cs
1892 C5H10O 2-methylbutyraldehyde 1AC1
1893 C5H10O 3-Pentanone 1A1C2v
1894 C5H10O Pentanal 1A'C1
1895 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1896 C5H12O 3-Pentanol 1AC1
1897 C4F2 difluorobutadiyne   
1898 ClCOClCO Oxalyl chloride 1AGC2h
1899 B2Cl4 Diboron tetrachloride 1A1D2
1900 C2ClF3 Ethene, chlorotrifluoro-   
1901 CF2CCl2 difluorodichloroethylene 1A1C2v
1902 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1903 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1904 C2Br4 tetrabromoethene   
1905 CF3OF Trifluoromethylhypofluorite 1A'Cs
1906 SiF5- silicon pentafluoride anion   
1907 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1908 PF5 Phosphorus pentafluoride 1A1'D3h
1909 AsF5 Arsenic pentafluoride 1A1'D3h
1910 SF5 Sulfur pentafluoride 2A1C4v
1911 SF5+ pentafluoro sulfur cation 1A1'D3h
1912 BrF5 bromine pentafluoride 1A1C4v
1913 ClF5 chlorinepentafluoride 1A1C4v
1914 CF3CHO trifluoroacetaldehyde 1A'Cs
1915 CCl3CHO trichloroacetaldehyde 1A'Cs
1916 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1917 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1918 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1919 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1920 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1921 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1922 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1923 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1924 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1925 CF3COOH trifluoroacetic acid 1A'Cs
1926 C4H3ClO Furan, 2-chloro 1A'Cs
1927 C4H3ClO Furan,3-chloro 1A'Cs
1928 C4H8O2 Butanoic acid 1AC1
1929 C6H5CH2 benzyl radical 2B1Cs
1930 C7H7 cycloheptatrienyl radical 2A2C2v
1931 C7H7+ cycloheptatrienyl cation 1A1'D7h
1932 C7H8 Norbornadiene 1A1C2v
1933 C7H12 Norbornane 1A1C2v
1934 C7H14 cycloheptane 1AC2
1935 C7H16 2-methylhexane 1AC1
1936 C7H16 heptane 1A1C2v
1937 CH(CN)3 tricyanomethane   
1938 HN=C=C(CN)2 Dicyanoketenimine   
1939 C6H13N 2-Methylpiperidine 1AC1
1940 C6H13N cyclohexanamine 1AC1
1941 C6H15N triethylamine 1AC3
1942 C4H2O3 Maleic Anhydride 1A1C2v
1943 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1944 C5H4O2 furfural 1A'OCCO cis
1945 C5H4O2 furfural 1A'OCCO trans
1946 C6H6O 2,5-Cyclohexadienone 1A1C2v
1947 HO2CCHNH2CH2OH Serine 1AC1
1948 C5H8O2 Acetylacetone 1AC2
1949 C7H10 Norbornene   
1950 C6H10O cyclohexanone 1A'Cs
1951 C6H12O Oxepane   
1952 C3H7OC3H7 di-n-propyl ether 1A1C2v
1953 C3H7OC3H7 di-n-propyl ether 1AC2
1954 F2CCCF2 tetrafluoroallene   
1955 CF3COO- trifluoro acetate anion 1A'Cs
1956 CF3COF trifluoroacetyl fluoride 1A'Cs
1957 PF6 Hexafluorophosphate neutral 2B2C2v
1958 PF6- Hexafluorophosphate ion 1A1GOh
1959 SF6 Sulfur Hexafluoride 1A1GOh
1960 SeF6 Selenium hexafluoride 1A1GOh
1961 SF5Cl sulfur chloropentafluoride 1A1C4v
1962 CF3CHF2 pentafluoroethane 1A'Cs
1963 C6H5F Fluorobenzene 1A1C2v
1964 C6H5Cl chlorobenzene 1A1C2v
1965 C6H5Br bromobenzene 1A1C2v
1966 C8H6 Calicene 1A1C2v
1967 C6H5CCH phenylacetylene 1A1C2v
1968 C8H6 benzocyclobutadiene 1A1C2v
1969 C8H6 Pentalene 1AgC2h
1970 C6H5CHCH2 Styrene 1A'Cs
1971 C8H8 cubane 1A1GOh
1972 C8H8 cyclooctatetraene 1A1D2d
1973 C6H5CH2CH3 Ethylbenzene 1A'Cs
1974 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1975 C8H14 Bicyclo[2.2.2]octane 1A1D3
1976 C8H16 cyclooctane 1A1D4d
1977 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1978 C6H5CN phenyl cyanide 1A1C2v
1979 C6H12N2 Triethylenediamine 1A1'D3h
1980 C6H12N2 Triethylenediamine 1A1D3
1981 S4N4 Tetrasulfur tetranitride   
1982 S8 Octasulfur 1A1D4d
1983 C6H4O2 parabenzoquinone 1AgD2h
1984 C6H5CHO benzaldehyde 1A'Cs
1985 C6H5OCH3 Anisole 1A'Cs
1986 C5H9NO2 Proline 1AC1
1987 C6H12O2 Hexanoic acid 1A1Cs
1988 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1989 C4F4 tetrafluorcyclobutadiene 1AGC2h
1990 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1991 CF3CF2Cl pentafluorochloroethane 1A'Cs
1992 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1993 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1994 C2F6 hexafluoroethane 1A1gD3d
1995 C2Cl6 hexachloroethane 1A1gD3d
1996 C6H4F2 orthodifluorobenzene 1A1C2v
1997 C6H4F2 1,4-difluorobenzene 1AgD2h
1998 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1999 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2000 C6H4Cl2 1,4-dichlorobenzene   
2001 C6H5NO nitrosobenzene 1A'Cs
2002 C9H8 Indene 1A'Cs
2003 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2004 C9H12 n-propyl benzene 1A'Cs
2005 C9H20 Nonane 1A1C2v
2006 C(CN)4 tetracyanomethane 1A1Td
2007 C5H4N4 purine 1ACs
2008 C8H7N Indole 1A'Cs
2009 C3H3N3O3 cyanuric acid 1A1'D3h
2010 C6H5COOH benzoic acid 1A'Cs
2011 CH3COC6H5 acetophenone 1AC1
2012 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2013 C3F6 hexafluoropropene   
2014 C6H3F3 Benzene trifluoride 123 1A1C2v
2015 C8H18O 1-Octanol   
2016 C10H8 Azulene 1A1C2v
2017 C10H8 naphthalene 1AgD2h
2018 C10H10 bullvalene   
2019 C10H16 adamantane 1A1Td
2020 C6N4 Tetracyanoethylene 1AGD2h
2021 C10H22 Decane 1AGC2h
2022 C4F6 perfluorobutadiene 1AgC2h
2023 C4F6 perfluorobutadiene 1AC2
2024 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2025 C3F8 perfluoropropane 1A1C2v
2026 B12H12-- Dodecahydrododecaborate(2-)   
2027 C12H8 biphenylene 1AgD2h
2028 C12H10 biphenyl 1AD2
2029 C12H10 Heptalene 1AC2
2030 C6H12O6 Inositol 1A1GD3d
2031 C6F6 hexafluorobenzene 1A1GD6h
2032 S2F10 disulphur decafluoride   
2033 C13H10 Fluorene   
2034 C14H10 Anthracene 1AgD2h
2035 C14H10 Anthracene   
2036 C14H14 Bibenzyl 1AC2
2037 C12H10N2 azobenzene 1AGC2h
2038 C6H5COC6H5 benzophenone 1AC2
2039 C16H10 Pyrene 1AgD2h
2040 C19H16 Triphenylmethane 1AC3
2041 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Sn Tin atom sn  
9 Sn+ Tin cation sn+  
10 SnH4 Stannane snh4  
11 Sb Antimony atom sb  
12 SbH Antimony monohydride sbh  
13 SbH3 Stibine sbh3  
14 Cr Chromium atom cr  
15 Te Tellurium atom te  
16 Te+ Tellurium atom cation te+  
17 TeH Telluryl radical teh  
18 H2Te Hydrogen Telluride h2te  
19 Mn Manganese atom mn  
20 I Iodine atom iodine  
21 I- Iodine atom anion iodine-  
22 I+ Iodine atom cation iodine+  
23 HI Hydrogen iodide hi  
24 HI+ Hydrogen iodide cation hi+  
25 H2I+ Iodonium h2i+  
26 Fe Iron atom fe  
27 Xe Xenon atom xe  
28 XeH+ Xenon, protonated xeh+  
29 Co Cobalt atom cobalt  
30 Ni Nickel atom ni  
31 TiN Titanium mononitride tin  
32 SbN Antimony nitride sbn  
33 HPO+ Hydrogen phosphorus oxide cation hpo+  
34 CuO Copper Monoxide cuo  
35 TeO Tellurium monoxide teo  
36 Te2 Tellurium diatomic te2  
37 H2ONH3 Water Ammonia Dimer h2onh3  
38 LiI Lithium Iodide lii  
39 NaI Sodium Iodide nai  
40 KI Potassium Iodide ki  
41 ZnF- Zinc monofluoride anion znf-  
42 ZnF+ Zinc monofluoride cation znf+  
43 AlI Aluminum monoiodide ali  
44 SbF Antimony monofluoride sbf  
45 SbCl Antimony monochloride sbcl  
46 IO Iodine monoxide io  
47 IF Iodine monofluoride if  
48 ICl Iodine monochloride icl  
49 IBr Iodine monobromide ibr  
50 I2 Iodine diatomic i2  
51 I2+ Iodine diatomic cation i2+  
52 HOI Hypoiodous acid hoi  
53 FHF Hydrogen difluoride fhf  
54 CH3I methyl iodide ch3i  
55 SiH3I Silyl Iodide sih3i  
56 CuCN Copper cyanide cucn  
57 HCNN diazomethyl radical hcnn  
58 NH2BHNH2 diaminoborane nh2bhnh2  
59 NH2CH2NH3+ diaminoethane, protonated pdam  
60 SCTe Carbon sulfide Telluride scte  
61 TeO2 Tellurium Dioxide teo2  
62 CS2H+ Carbon disulfide, protonated cs2h+  
63 HNNO nitrosoazane hnno  
64 CH3CO- Acetyl anion ch3co-  
65 NH3CHO+ Formamide, N-Protonated nh3cho+  
66 H2OH2CO water formaldehyde dimer h2oh2co  
67 CH3OHH2O methanol water dimer ch3ohh2o  
68 H2OCH3OH water methanol dimer h2och3oh  
69 ICN Cyanogen iodide icn  
70 INO Nitrosyl iodide ino  
71 I3- triiodide i3-  
72 CH2FI fluoroiodomethane ch2fi  
73 CH2ClI chloroiodomethane ch2cli  
74 CH2BrI bromoiodomethane ch2bri  
75 CH2I2 Diiodomethane ch2i2  
76 CH2CHF+ fluoroethene cation ch2chf+  
77 C2H3I Vinyl iodide c2h3i  
78 CH3SiFH2 fluoromethylsilane ch3sifh2  
79 C2H5I Ethyl iodide c2h5i  
80 XeF2 Xenon difluoride xef2  
81 B(CH3)3 trimethylborane bme3  
82 SiH(CH3)3 trimethylsilane trimsi  
83 C3H7N Azetidine azet  
84 Li2O2 dilithium dioxide li2o2  
85 TeO3 Tellurium trioxide teo3  
86 C2H2CO cyclopropenone c2h2co  
87 HCCCHO 2-propynal hcccho  
88 C2H2O2+ Ethanedial cation c2h2o2+  
89 H2CS3 thiocarbonic acid h2cs3  
90 C2H3NO Nitrosoethylene c2h3no  
91 C3H4O 2-Propyn-1-ol c107197  
92 C3H4O Methylketene c6004440  
93 NH2CONH2+ Urea cation urea+  
94 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
95 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
96 HCOOHH2O Formic acid water dimer hcoohh2o  
97 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
98 CH3COHCH3+ acetone, protonated acetoneh+  
99 H2OCH3OCH3 water dimethylether dimer h2och3och3  
100 Na2F2 Sodium Fluoride Dimer na2f2  
101 AlBr3 Aluminum Bromide albr3  
102 ClO3 Chlorine trioxide clo3  
103 BrO3- Bromate anion bro3-  
104 SbF3 Antimony Trifluoride sbf3  
105 SbCl3 Antimony Trichloride sbcl3  
106 AsBr3 Arsenic tribromide asbr3  
107 NI3 Nitrogen triiodide ni3  
108 PI3 Phosphorus triiodide pi3  
109 IF3 iodone trifluoride if3  
110 CHF2I difluoroiodomethane chf2i  
111 CHFClI fluorochloroiodomethane chfcli  
112 CHCl2I dichloroiodomethane chcl2i  
113 CHI3 Iodoform chi3  
114 C2H2Br2 1,1-dibromoethene c2h2br2  
115 CH2FCHO Fluoroacetaldehyde ch2fcho  
116 CH2CFCH3 2-fluoropropene 2fpro  
117 C3H9O+ trimethyl oxonium cation c3h9o+  
118 C5H7 1,3-pentadienyl radical pdyl  
119 CH3CCCH2CH3 2-Pentyne 2pentyne  
120 C2H3N3 1H-1,2,4-Triazole c288880  
121 C4H5N 2H-pyrrole pyrrole2  
122 C4H5N 3H-pyrrole pyrrole3  
123 CH2CHCH2CN Allylcyanide ch2chch2cn  
124 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
125 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
126 CH3C(O)OO acetyl peroxy radical ch3coo2  
127 C4H4O+ Furan cation furan+  
128 C4H8O Furan, tetrahydro- thf  
129 C4H10O+ 1-Butanol cation butanol1+  
130 CCl4+ Carbon tetrachloride cation ccl4+  
131 CF3I trifluoroiodomethane cf3i  
132 CCl3I trichloroiodomethane ccl3i  
133 CFClBrI fluorochlorobromoiodomethane cfclbri  
134 CF2I2 difluorodiiodomethane cf2i2  
135 CCl2I2 dichlorodiiodomethane ccl2i2  
136 CBr3I tribromoiododmethane cbr3i  
137 CI4 tetraiodomethane ci4  
138 SiI4 silicon tetraiodide sii4  
139 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
140 CHClCCHCl 1,3-dichloroallene chclcchcl  
141 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
142 NH3BCl3 Amminetrichloroboron nh3bcl3  
143 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
144 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
145 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
146 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
147 C4H9F 1-fluorobutane butaf1  
148 CH3CHFCH2CH3 2-fluorobutane butaf2  
149 XeF4 Xenon tetrafluoride xef4  
150 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
151 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
152 C6H6 2,4-Hexadiyne hexadiyne  
153 C6H6 3,4-Dimethylenecyclobutene cb34m  
154 C6H6+ Benzene cation c6h6+  
155 C6H8 (E)-hexa-1,3,5-triene c821078  
156 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
157 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
158 C6H8 1,3-Cyclohexadiene cyhexadiene13  
159 C6H8 3-Methylenecyclopentene c930267  
160 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
161 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
162 C6H10 1,3-Hexadiene, (E)- hexdi13e  
163 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
164 C6H10 1,4-Hexadiene, (E)- hexdi14t  
165 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
166 C6H10 1-Butyne, 3,3-dimethyl- c917920  
167 C6H10 1-Hexyne hexyne1  
168 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
169 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
170 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
171 C6H10 2-Hexyne c764352  
172 C6H10 Cyclopentene, 1-methyl- c693890  
173 C6H10 Cyclopentene, 3-methyl- c1120623  
174 C6H10 Cyclopentene, 4-methyl- c1759815  
175 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
176 C6H12 (E)-3-methylpent-2-ene c616126  
177 C6H12 (Z)-3-methylpent-2-ene c922623  
178 C6H12 2,3-dimethyl-but-2-ene tmeet  
179 C6H12 3-methylenepentane c760214  
180 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
181 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
182 C6H12 Cyclopentane, methyl- c96377  
183 C6H12 Ethylcyclobutane c4806615  
184 C6H14 Butane, 2,2-dimethyl- buta22  
185 C6H14 Hexane hexane  
186 C6H14 Pentane, 2-methyl- penta2  
187 C6H14 Pentane, 3-methyl- penta3  
188 C4N2 2-Butynedinitrile c4n2  
189 C3H3N3 1,3,5-Triazine triazine135  
190 CH3N5 5-Aminotetrazole c4418615  
191 C4H4N2 1,3-Diazine diazine13  
192 C4H4N2 Pyridazine pyridazine  
193 C4H4N2 Succinonitrile c110612  
194 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
195 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
196 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
197 C5H5N E-2,4-pentadienenitrile bdcn  
198 C5H5N Pyridine pyridine  
199 C4H6N2 1H-Imidazole, 2-methyl- c693981  
200 C5H7N (E)-2-Pentenenitrile c26294984  
201 C5H7N (E)-3-Pentenenitrile c16529661  
202 C5H7N (Z)-2-Pentenenitrile c25899507  
203 C5H7N 1H-Pyrrole, 1-methyl- c96548  
204 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
205 C5H9N Butanenitrile, 2-methyl- c18936179  
206 C5H9N Pentanenitrile c110598  
207 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
208 C5H11N Cyclopentanamine cypentam  
209 C4H12N2 1,2-Butanediamine c4426486  
210 C4H12N2 2-Methyl-1,2-propanediamine c811938  
211 Li2CO3 Lithium Carbonate li2co3  
212 N2O4 Dinitrogen tetroxide n2o4  
213 C4H4O2 2(5H)-Furanone furanone  
214 C4H4O2 2-Oxetanone, 4-methylene- c674828  
215 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
216 C4H5NO 3-Methylisoxazole isox3m  
217 C4H5NO Isoxazole, 5-methyl- c5765446  
218 C4H5NS 4-Methylthiazole c693958  
219 C5H6S Thiophene, 2-methyl- c554143  
220 C5H6S Thiophene, 3-methyl- c616444  
221 C4H6O2 2-Propenoic acid, methyl ester c96333  
222 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
223 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
224 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
225 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
226 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
227 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
228 CH6N4S Carbonothioic dihydrazide thiacarb  
229 C2H6N2O2 Dimethylnitroamine c4164287  
230 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
231 C2H6O3S Sulfurous acid, dimethyl ester c616422  
232 C4H7NO Methacrylamide c79390  
233 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
234 HCONH2CN2H4 formamide aminomethanimine dimer d13  
235 CH3CH(CH3)ONO Isopropyl nitrite c541424  
236 NH2COOC2H5 Urethane urethane  
237 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
238 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
239 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
240 NH2CONHC2H5 Urea, ethyl- c625525  
241 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
242 C4H8O2 1,4-Dioxane dioxan14  
243 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
244 C4H8OS s-Ethyl thioacetate c625605  
245 C3H8O3 1,2,3-Propanetriol glycerin  
246 C3H8O2S (Methylsulfonyl)ethane c594434  
247 C4H9NO Butanamide c541355  
248 C4H9NO Propanamide, 2-methyl- c563837  
249 C5H10O 2-Butanone, 3-methyl- c563804  
250 C5H10O 2H-Pyran, tetrahydro- c142687  
251 C5H10O 2-Pentanone mpk  
252 C5H10O Cyclopentanol c96413  
253 C5H10O Oxetane, 3,3-dimethyl- c6921353  
254 C5H10S 3-Ethylthio-1-propene c5296628  
255 C5H10S Cyclopentanethiol c1679078  
256 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
257 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
258 C4H10O2 1,1-Dimethoxyethane c534156  
259 C4H10O2 1,3-Butanediol budiol13  
260 C4H10O2 1,4-Butanediol budiol14  
261 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
262 C4H10OS Diethyl sulfoxide c70291  
263 C4H10S2 1,4-Butanedithiol budisl14  
264 C4H11NO Diethylhydroxylamine c3710847  
265 C5H12O 1-Butanol, 2-methyl- c137326  
266 C5H12O 1-Butanol, 3-methyl- c123513  
267 C5H12O 1-Pentanol pentanol1  
268 C5H12O 2-Butanol, 3-methyl- c598754  
269 C5H12O 2-Pentanol peol2  
270 C5H12O Butane, 1-methoxy- meobu  
271 C5H12O Propane, 1-ethoxy- proet  
272 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
273 C5H12S 1-Butanethiol, 2-methyl- c1878188  
274 C5H12S 1-Butanethiol, 3-methyl- c541311  
275 C5H12S 1-Pentanethiol c110667  
276 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
277 C5H12S 2-Butanethiol, 2-methyl- c1679090  
278 C5H12S 2-Butanethiol, 3-methyl- c2084186  
279 C5H12S Butane, 1-(methylthio)- c628295  
280 C5H12S Ethyl propyl sulfide c4110503  
281 C5H12S Propane, 2-(ethylthio)- c5145993  
282 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
283 CF3CN Acetonitrile, trifluoro- cf3cn  
284 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
285 B2F4 Diboron tetrafluoride b2f4  
286 C2F4 Tetrafluoroethylene c2f4  
287 C2F4+ Tetrafluoroethylene cation c2f4+  
288 C2FCl3 fluorotrichloroethene c2fcl3  
289 C2Cl4 Tetrachloroethylene c2cl4  
290 PCl5 Phosphorus pentachloride pcl5  
291 SbCl5 Antimony pentachloride sbcl5  
292 IF5 pentafluoroiodine if5  
293 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
294 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
295 C4H8Cl2 1,4-Dichlorobutane c110565  
296 C4H8Cl2 Butane, 1,2-dichloro- c616217  
297 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
298 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
299 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
300 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
301 C5H11Cl Pentane, 1-chloro- pencl1  
302 C6H5CH3 toluene toluene  
303 C7H8 cycloheptatriene cht  
304 C7H8 Quadricyclane qucy  
305 C7H16 3-methylhexane hex3m  
306 C6H7N 2-Methylpyridine mp  
307 C6H5NH2 aniline aniline  
308 N2O5 Dinitrogen pentoxide n2o5  
309 C5H5NO 2(1H)-Pyridinone c72762006  
310 C5H5NO 2(3H)-Pyridinone c9000048  
311 C5H5NO 2(5H)-Pyridinone c9000037  
312 C5H5NO 2-Pyridinol c109104  
313 C5H5NO 3(2H)-Pyridinone c9000004  
314 C5H5NO 3(4H)-Pyridinone c9000026  
315 C5H5NO 3(6H)-Pyridinone c9000015  
316 C5H5NO 3-Pyridinol c109002  
317 C5H5NO 4(1H)-Pryidinone c9000060  
318 C5H5NO 4(3H)-Pryidinone c9000059  
319 C5H5NO 4-Pyridinol c626642  
320 C6H5OH phenol phenol  
321 C6H6O 2,4-Cyclohexadienone c24599573  
322 C6H5SH Benzenethiol phsh  
323 C4H8O2S Sulfolane sulfolane  
324 CH(C2H3)3 trivinyl methane tvm  
325 C6H12O hexanal c6h12o  
326 CF3COCl trifluoroacetyl chloride cf3cocl  
327 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
328 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
329 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
330 CCl3CHCl2 pentachloroethane ccl3chcl2  
331 CH3C6H4CH3 meta-xylene mxylene  
332 CH3C6H4CH3 paraxylene pxylene  
333 C8H18 Octane c8h18  
334 C4O4-- squarate dianion c4o4--  
335 C4H4N2O2 Uracil uracil  
336 C6H12O2 Methyl pivalate c598981  
337 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
338 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
339 IF7 Iodine heptafluoride if7  
340 C6H4F2 metadifluorobenzene mdfb  
341 Fe(CO)5 Iron pentacarbonyl ipc  
342 Fe(C5H5)2 ferrocene fecp2  
343 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
344 C12H8 Acenaphthylene acenaph  
345 C14H10 Phenanthrene phenanthrene  
346 C18H12 Tetracene tetracene  
347 C24H12 Coronene coronene