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List of which calculations are completed at MP2=FULL /3-21G

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
15 HeH+ Helium hydride cation 1ΣC∞v
16 He2+ helium diatomic cation 2ΣuD∞h
17 Li Lithium atom 2SKh
18 Li- Lithium atom anion 1SKh
19 Li+ Lithium atom cation 1SKh
20 Na Sodium atom 2SKh
21 Na- Sodium atom anion 1SKh
22 Na+ Sodium atom cation 1SKh
23 K Potassium atom 2SKh
24 K- Potassium atom anion 1SKh
25 K+ Potassium atom cation 1SKh
26 Cu Copper atom 2SKh
27 Cu- Copper atom anion 1SKh
28 Cu+ Copper atom cation 1SKh
29 LiH Lithium Hydride 1ΣC∞v
30 LiH- lithium hydride anion 2ΣC∞v
31 LiH+ lithium hydride cation 2ΣC∞v
32 NaH sodium hydride 1ΣC∞v
33 NaH- sodium hydride anion 2ΣC∞v
34 NaH+ sodium hydride cation 2ΣC∞v
35 KH Potassium hydride 1ΣC∞v
36 KH+ Potassium hydrogen cation 2ΣC∞v
37 CuH Copper monohydride 1ΣC∞v
38 Be Beryllium atom 1SKh
39 Be- Beryllium atom anion 2PKh
40 Be+ Beryllium atom cation 2SKh
41 Mg Magnesium atom 1SKh
42 Mg- Magnesium atom anion 2PKh
43 Mg+ Magnesium atom cation 2SKh
44 Ca Calcium atom 1SKh
45 Ca- Calcium atom anion 2DKh
46 Ca+ Calcium atom cation 2SKh
47 Zn Zinc atom 1SKh
48 BeH beryllium monohydride 2ΣC∞v
49 BeH- berylium monohydride anion 1ΣC∞v
50 BeH+ beryllium monohydride cation 1ΣC∞v
51 MgH magnesium monohydride 2ΣC∞v
52 MgH- magnesium monohydride anion 1ΣC∞v
53 MgH+ magnesium monohydride cation 1ΣC∞v
54 CaH Calcium monohydride 2ΣC∞v
55 CaH+ Calcium monohydride cation 2ΣC∞v
56 TiH Titanium monohydride 4ΦC∞v
57 ZnH Zinc monohydride 2ΣC∞v
58 ZnH+ Zinc, protonated   
59 BeH2 beryllium dihydride 1ΣgD∞h
60 BeH2+ Beryllium dihydride cation 2ΣC∞v
61 BeH2+ Beryllium dihydride cation 2ΣuD∞h
62 BeH2+ Beryllium dihydride cation   
63 MgH2 magnesium dihydride 1ΣgD∞h
64 CaH2 Calcium Hydride 1ΣgD∞h
65 ZnH2 Zinc hydride 1A1C2v
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 Sn Tin atom   
127 Sn+ Tin cation   
128 CH Methylidyne 2Π1/2C∞v
129 CH Methylidyne 4Σ-C∞v
130 CH- methylidyne anion 3ΣC∞v
131 CH+ Methylidyne cation 1ΣC∞v
132 SiH Silylidyne 2ΠC∞v
133 SiH- silicon monohydride anion 3ΣC∞v
134 SiH+ silicon monohydride cation 1ΣC∞v
135 GeH germylidene 2ΠC∞v
136 GeH+ Germaniun monohyrdide cation 1ΣC∞v
137 CH2 Methylene 3B1C2v
138 CH2 Methylene 3ΣGD∞h
139 CH2 Methylene 1A1C2v
140 CH2- methylene anion 2B1C2v
141 CH2+ methylene cation 2A1C2v
142 CH2+ methylene cation 2ΠD∞h
143 SiH2 silicon dihydride 1A1C2v
144 SiH2 silicon dihydride 3B1C2v
145 SiH2- silicon dihydride anion 2B1C2v
146 SiH2+ silicon dihydride cation 2A1C2v
147 GeH2 germylene 1A1C2v
148 GeH2- germylene anion 2B1C2v
149 CH3 Methyl radical 2A1D3h
150 CH3- methyl anion 1A1C3v
151 CH3+ methyl cation 1A1'D3h
152 SiH3 Silyl radical 2A1C3v
153 SiH3- Silyl anion 1A1C3v
154 SiH3+ Silyl cation 1A1'D3h
155 GeH3 Germyl radical 2A1C3v
156 GeH3+ germyl cation 1A1'D3h
157 CD4 methane-d4 1A1Td
158 CH2D2 methane-d2 1A1C2v
159 CH3D methane-d 1A1C3v
160 CH4 Methane 1A1Td
161 CH4- Methane anion 2A1Td
162 CH4- Methane anion 2A1C3v
163 CH4+ Methane cation 2B1C2v
164 CH4+ Methane cation 2T2Td
165 CH4+ Methane cation 2B2D2d
166 CHD3 methane-d3 1A1C3v
167 SiH2D2 silane-d2   
168 SiH4 Silane 1A1Td
169 GeH4 Germane 1A1Td
170 SnH4 Stannane   
171 SiH5+ Silane, protonated   
172 N Nitrogen atom 4SKh
173 N- Nitrogen atom anion 3SKh
174 N+ Nitrogen atom cation 3PKh
175 P Phosphorus atom 4SKh
176 P- Phosphorus atom anion 3PKh
177 P+ Phosphorus atom cation 3PKh
178 V Vanadium atom 4FKh
179 V+ Vanadium atom cation 5DKh
180 As Arsenic atomic 4SKh
181 As- Arsenic anion 3PKh
182 As+ Arsenic cation 3PKh
183 Sb Antimony atom   
184 NH Imidogen 3Σ-C∞v
185 NH Imidogen 1Σ+C∞v
186 NH- Imidogen anion 2ΠC∞v
187 NH+ imidogen cation 2ΠC∞v
188 PH phosphorus monohydride 3Σ-C∞v
189 PH phosphorus monohydride 1ΔC∞v
190 PH- phosphorus monohydride anion 2ΠC∞v
191 PH+ phosphorus monohydride cation 2ΠC∞v
192 AsH Arsenic monohydride 3ΣC∞v
193 AsH Arsenic monohydride 1ΣC∞v
194 AsH+ Arsenic monohydride cation 2ΠC∞v
195 SbH Antimony monohydride   
196 ND2 Amidogen-d2 2B1C2v
197 NH2 Amino radical 2B1C2v
198 NH2- amino anion 1A1C2v
199 NH2+ Amino cation 3B1C2v
200 NH2+ Amino cation 1A1C2v
201 PH2 Phosphino radical 2B1C2v
202 PH2- Phosphino anion 1A1C2v
203 PH2+ Phosphino cation 1A1C2v
204 AsH2 Arsenic dihydride 2A1C2v
205 AsH2+ Arsenic dihydride cation 1A1C2v
206 ND3 Ammonia-d3 1A1C3v
207 NH3 Ammonia 1A1C3v
208 NH3- Ammonia anion 2A1C3v
209 NH3+ ammonia cation 2A2"D3h
210 PH3 Phosphine 1A1C3v
211 PH3+ Phosphine cation 2A1C3v
212 AsH3 Arsine 1A1C3v
213 AsH3+ Arsine cation 2A1C3v
214 SbH3 Stibine   
215 AsH4+ Arsonium   
216 NH4 Ammonium radical   
217 NH4+ ammonium cation 1A1Td
218 PH4 Phosphoranyl radical   
219 PH4+ phosphonium cation   
220 O Oxygen atom 3SKh
221 O- Oxygen atom anion 2PKh
222 O+ Oxygen atom cation 4SKh
223 S Sulfur atom 3PKh
224 S Sulfur atom   
225 S- Sulfur atom anion 2PKh
226 S+ Sulfur atom cation 4SKh
227 Se Selenium atom 3PKh
228 Se- Selenium atom anion 2PKh
229 Se+ Selenium atom cation 4SKh
230 Te Tellurium atom   
231 Te+ Tellurium atom cation   
232 DO Hydroxyl-d 2ΠC∞v
233 OH Hydroxyl radical 2ΠC∞v
234 OH- hydroxide anion 1ΣC∞v
235 OH+ hydoxyl cation 3ΣC∞v
236 OH+ hydoxyl cation 1ΣC∞v
237 DS Mercapto-d 2ΠC∞v
238 HS Mercapto radical 2ΠC∞v
239 HS- mercapto anion 1ΣC∞v
240 HS+ sulfur monohydride cation 3ΣC∞v
241 CrH Chromium hydride 6ΣC∞v
242 CrH+ Chromium hydride cation 5ΣC∞v
243 HSe Selenium monohydride 2ΠC∞v
244 HSe- selenium monohydride anion 1ΣC∞v
245 HSe+ selenium monohydride cation 3ΣC∞v
246 HSe+ selenium monohydride cation 1ΣC∞v
247 TeH Telluryl radical   
248 D2O Deuterium oxide 1A1C2v
249 H2O Water 1A1C2v
250 H2O- water anion 2A1C2v
251 H2O- water anion 2A'Cs
252 H2O+ water cation 2B1C2v
253 HDO Water-d1 1A1C2v
254 D2S Hydrogen sulfide-d2 1A1C2v
255 H2S Hydrogen sulfide 1A1C2v
256 H2S- Hydrogen sulfide anion 2A'Cs
257 H2S+ Hydrogen sulfide cation 2B1C2v
258 H2Se Hydrogen selenide 1A1C2v
259 H2Se+ Hydrogen selenide cation 2B1C2v
260 H2Te Hydrogen Telluride   
261 H3O+ hydronium cation 1A1C3v
262 H3S+ Sulfonium cation 1A1C3v
263 H3Se+ Hydrogen Selenide, protonated 1A1C3v
264 F Fluorine atom 2PKh
265 F- Fluorine atom anion 1SKh
266 F+ Fluorine atom cation 3SKh
267 F+ Fluorine atom cation 1DKh
268 Cl Chlorine atom 2PKh
269 Cl- Chlorine atom anion 1SKh
270 Cl+ Chlorine atom cation 3PKh
271 Cl+ Chlorine atom cation 1DKh
272 Br Bromine atom 2PKh
273 Br- Bromine atom anion 1SKh
274 Br+ Bromine atom cation 3PKh
275 I Iodine atom 2PKh
276 I- Iodine atom anion 1SKh
277 I+ Iodine atom cation 3PKh
278 DF Hydrofluoric acid-d 1ΣC∞v
279 HF Hydrogen fluoride 1ΣC∞v
280 HF- hydrogen fluoride anion 2ΣC∞v
281 HF+ hydrogen fluoride cation 2ΠC∞v
282 DCl Hydrochloric acid-d 1ΣC∞v
283 HCl Hydrogen chloride 1ΣC∞v
284 HCl- hydrogen chloride anion 2ΣC∞v
285 HCl+ hydrogen chloride cation 2ΠC∞v
286 HBr hydrogen bromide 1ΣC∞v
287 HBr- hydrogen bromide anion 2ΣC∞v
288 HBr+ hydrogen bromide cation 2ΠC∞v
289 HI Hydrogen iodide 1ΣC∞v
290 H2F+ dihydrogen fluoride cation 1A1C2v
291 H2Cl+ dihydrogen monochloride cation 1A1C2v
292 H2Br+ protonated hydrogen bromide 2A1C2v
293 Ne Neon atom 1SKh
294 Ne Neon atom   
295 Ne- Neon atom anion 2SKh
296 Ne+ Neon atom cation 2PKh
297 Ar Argon atom 1SKh
298 Ar- Argon atom anion 2SKh
299 Ar+ Argon atom cation 2PKh
300 Kr Krypton atom 1SKh
301 Kr+ Krypton cation 2PKh
302 Xe Xenon atom 1SKh
303 HeLi+ Helium Lithium cation   
304 NeH neon hydrogen 2ΣC∞v
305 NeH+ neon hydrogen cation 1ΣC∞v
306 ArH+ Argon hydride cation 1ΣC∞v
307 KrH+ Protonated Krypton 1ΣC∞v
308 XeH+ Xenon, protonated 1ΣC∞v
309 H2Ar H2 Ar dimer 1ΣC∞v
310 Li2 Lithium diatomic 1ΣgD∞v
311 Li2- lithium diatomic anion 2ΣuD∞h
312 Li2+ lithium diatomic cation 2ΣgD∞h
313 NaLi lithium sodium 1ΣC∞v
314 NaLi- lithium sodium anion 2ΣC∞v
315 NaLi+ lithium sodium cation 2ΣC∞v
316 LiK Lithium Potassium 1ΣC∞v
317 Na2 Sodium diatomic 1ΣgD∞h
318 Na2- sodium diatomic anion 2ΣuD∞h
319 Na2+ sodium diatomic cation 2ΣgD∞h
320 NaK Sodium Potassium 1ΣC∞v
321 NaK+ Sodium Potassium diatomic cation 1
322 K2 Potassium diatomic 1ΣgD∞h
323 LiBe Lithium Beryllium 2ΣC∞v
324 LiMg Lithium magnesium 2ΣC∞v
325 NaBe Sodium Beryllium 2ΣC∞v
326 NaMg Sodium Magnesium 2ΣC∞v
327 Be2 Beryllium diatomic 1ΣgD∞h
328 Be2 Beryllium diatomic 3ΠgD∞h
329 Be2- Beryllium diatomic anion 2ΠuD∞h
330 Be2+ Beryllium diatomic cation 2ΣuD∞h
331 BeMg Beryllium Magnesium 1ΣC∞v
332 Mg2 Magnesium diatomic 1ΣgD∞h
333 Mg2- magnesium diatomic anion 2ΠUD∞h
334 Mg2+ magnesium diatomic cation 2ΣuD∞h
335 Ca2 Calcium diatomic 1ΣGD∞h
336 LiB Lithium boride 3ΠC∞v
337 LiAl Lithium Aluminum   
338 NaAl Sodium aluminum 1ΣC∞v
339 BeB Beryllium monoboride 2ΠC∞v
340 B2 Boron diatomic 3ΣgD∞h
341 B2 Boron diatomic 1ΣgD∞h
342 B2 Boron diatomic 5ΣuD∞h
343 B2- Boron diatomic anion 4ΣgD∞h
344 B2+ Boron diatomic cation 2ΠD∞h
345 BAl Boron Aluminum 3ΣC∞v
346 Al2 Aluminum diatomic 3ΣgD∞h
347 Al2 Aluminum diatomic 1ΣgD∞h
348 Al2- aluminum diatomic anion 4ΣgD∞h
349 Al2+ aluminum diatomic cation 2ΣgD∞h
350 BGa Boron Gallium 3ΣC∞v
351 AlGa Aluminum Gallium 3ΣC∞v
352 AlGa Aluminum Gallium 1ΣC∞v
353 Ga2 Gallium diatomic 3Piu 
354 HBBH Diborane(2) 3ΣGD∞h
355 LiBH4 Lithium borohydride 1A1C3v
356 B2H4 Diborane(4) D2d 1A1D2d
357 HBHHBH Diborane(4) C2V 1A1C2v
358 B2H6 Diborane 1AgD2h
359 B2H6+ Diborane cation   
360 Al2H6 dialane 1AGD2h
361 Ga2H6 digallane 1AGD2h
362 LiC Lithium Carbide 4ΣC∞v
363 BeC Beryllium Carbide 3Σ-C∞v
364 BeC Beryllium Carbide   
365 CaC Calcium monocarbide   
366 BC boron monocarbide 4Σ-C∞v
367 BC boron monocarbide 2ΠC∞v
368 BC- boron monocarbide anion 3ΠuC∞v
369 BC- boron monocarbide anion 1Σg+C∞v
370 BC+ boron monocarbide cation 3ΣC∞v
371 BC+ boron monocarbide cation 1ΣC∞v
372 AlC Aluminum carbide 4ΣC∞v
373 BSi Boron silicide 4ΣC∞v
374 BSi Boron silicide 2ΣC∞v
375 C2 Carbon diatomic 1Σg+D∞h
376 C2 Carbon diatomic 3ΠuD∞h
377 C2- carbon diatomic anion 2ΣgD∞h
378 C2+ carbon diatomic cation 4ΣgD∞h
379 C2+ carbon diatomic cation 2ΠD∞h
380 SiC silicon monocarbide 3ΣC∞v
381 SiC silicon monocarbide 1ΣC∞v
382 SiC- silicon monocarbide anion 2ΣgC∞v
383 SiC+ silicon monocarbide cation 2ΠC∞v
384 Si2 Silicon diatomic 3ΣgD∞h
385 Si2 Silicon diatomic 1ΣgD∞h
386 Si2- silcon diatomic anion 2ΣgD∞h
387 Si2+ silcon diatomic cation 2ΠD∞h
388 GeC Germanium monocarbide 1ΣC∞v
389 GeC Germanium monocarbide   
390 SiGe Silicon Germanium   
391 Ge2 Germanium diatomic 3ΣgD∞h
392 C2H Ethynyl radical 2ΣC∞v
393 C2H- Ethynyl anion 1ΣC∞v
394 C2H+ Ethynyl cation 3ΠC∞v
395 C2H+ Ethynyl cation 1ΣC∞v
396 ZnCH2 Zinc methylene 3B1C2v
397 ZnCH2 Zinc methylene 1A1C2v
398 ZnCH2 Zinc methylene 1A'Cs
399 C2H2 Acetylene 1ΣgD∞h
400 C2H2+ acetylene cation 2ΠuD∞h
401 C2H2+ acetylene cation   
402 CCH2 vinylidene 1A1C2v
403 CCH2 vinylidene 3B2C2v
404 H2CC- vinylidene anion   
405 HCCH- acetylene anion   
406 HCCH- acetylene anion   
407 Si2H2 disilyne   
408 Si2H2 disilyne   
409 Si2H2 disilyne   
410 Si2H2 disilyne   
411 CH3Li methyl lithium 1A1C3v
412 CuCH3 monomethyl copper 1A1C3v
413 ZnCH3 Zinc monomethyl 2A1C3v
414 CH2BH methyleneborane 1A1C2v
415 C2H3 vinyl 2A'Cs
416 C2H3- vinyl anion 1A'Cs
417 C2H3+ vinyl cation 1A1C2V bridging H
418 C2H3+ vinyl cation 1A1C2V HCCH2
419 C2H4 Ethylene 1AgD2h
420 C2H4- Ethylene anion 2B2gD2h
421 C2H4- Ethylene anion 2AgC2h
422 C2H4+ Ethylene cation 2B3uD2h
423 C2H4+ Ethylene cation 2B3D2
424 CH3CH methylmethylene 3A"Cs
425 CH2SiH2 silaethylene 1A1C2v
426 Si2H4 Disilene   
427 Si2H4 Disilene   
428 Si2H4 Disilene   
429 CH3BH2 methylborane 1A'Cs
430 C2H5 Ethyl radical 2A'Cs
431 C2H5- Ethyl anion 1A'Cs
432 C2H5+ Ethyl cation 1A1C2v
433 C2H6 Ethane 1A1gD3d
434 C2H6 Ethane 1A1'D3h
435 C2H6+ ethane cation 2BgC2h
436 C2H6+ ethane cation 2AgCi
437 CH3SiH3 methyl silane 1A1C3
438 Si2H6 disilane 1EuD3d
439 GeH3CH3 methyl germane 1A1C3v
440 C2H7+ Ethane, protonated 1AC2
441 C2H7+ Ethane, protonated 1A1gD3d
442 LiN Lithium Nitride 3ΣC∞v
443 LiN Lithium Nitride 1ΣC∞v
444 LiN+ Lithium Nitride cation 4ΣC∞v
445 LiP Lithium monophosphide   
446 LiP Lithium monophosphide   
447 BeN Beryllium mononitride 4ΣC∞v
448 BeN Beryllium mononitride 2ΠC∞v
449 BeN- Beryllium mononitride anion 1ΣC∞v
450 BeN+ Beryllium mononitride cation 3ΣC∞v
451 BeN+ Beryllium mononitride cation 1ΣC∞v
452 MgN Magnesium Nitride   
453 MgN Magnesium Nitride   
454 BN- boron nitride anion 2ΣC∞v
455 AlN- aluminum mononitride anion 2ΣC∞v
456 AlN+ aluminum mononitride cation 2ΠC∞v
457 BP Boron monophosphide 3ΠC∞v
458 BP Boron monophosphide 1ΣC∞v
459 AlP Aluminum monophosphide 3ΣC∞v
460 AlP Aluminum monophosphide 3ΠC∞v
461 AlP Aluminum monophosphide 1ΣC∞v
462 GaN Gallium mononitride 3ΠC∞v
463 GaN Gallium mononitride 1ΣC∞v
464 GaP Gallium monophosphide 3ΣC∞v
465 GaP Gallium monophosphide 1ΣC∞v
466 GaAs Gallium arsenide 3Π 
467 GaAs Gallium arsenide 1Σ 
468 BN boron nitride 3ΠC∞v
469 BN boron nitride 1ΣC∞v
470 BN+ boron nitride cation 2ΠC∞v
471 AlN Aluminum nitride 3ΠiC∞v
472 AlN Aluminum nitride 1ΣC∞v
473 CN Cyano radical 2ΣC∞v
474 CN- cyanide anion 1ΣC∞v
475 CN+ Cyano cation 1ΣC∞v
476 CP Carbon monophosphide 2ΣC∞v
477 CP- carbon monophosphide anion 1ΣC∞v
478 CP+ carbon monophosphide cation 3ΣC∞v
479 CP+ carbon monophosphide cation 1ΣC∞v
480 SiN Silicon nitride 2ΣC∞v
481 SiN- silicon mononitride anion 1ΣC∞v
482 SiN+ silicon mononitride cation 3ΠC∞v
483 SiP Silicon monophosphide 2ΠC∞v
484 SiP- Silicon monophosphide anion 1ΣC∞v
485 SiP+ Silicon monophosphide cation 3ΣC∞v
486 SiP+ Silicon monophosphide cation 1ΣC∞v
487 N2 Nitrogen diatomic 1ΣgD∞h
488 N2 Nitrogen diatomic   
489 N2- nitrogen diatomic anion 2ΠgD∞h
490 N2+ diatomic nitrogen cation 2ΣgD∞h
491 PN Phosphorus mononitride 1ΣC∞v
492 PN- phosphorus nitride anion 2ΠC∞v
493 PN+ phosphorus nitride cation 2ΠC∞v
494 P2 Phosphorus diatomic 1ΣgD∞h
495 P2- phosphorus diatomic anion 2ΠgD∞h
496 P2+ phosphorus diatomic cation 2ΠUD∞h
497 AsN Arsenic mononitride 1ΣC∞v
498 AsP Arsenic monophosphide 1ΣC∞v
499 As2 Arsenic diatomic 1ΣgD∞h
500 HNB hydrogen nitrogen boron 2ΣC∞v
501 HNC hydrogen isocyanide 1ΣC∞v
502 HCN Hydrogen cyanide 1ΣC∞v
503 HCN- Hydrogen cyanide anion 2A'Cs
504 HCN+ hydrogen cyanide cation 2ΠC∞v
505 HNC+ hydrogen isocyanide cation   
506 HCP Phosphaethyne 1ΣC∞v
507 HCP+ Phosphaethyne cation   
508 NNH Dinitrogen monohydride 2A'Cs
509 NNH+ Dinitrogen monohydride cation 1ΣC∞v
510 HPO Hydrogen phosphorus oxide 1A'Cs
511 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
512 LiNH2 lithium amide   
513 HBNH Boranimine 1ΣC∞v
514 CNH2 Aminomethylidyne radical 2B2C2v
515 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
516 H2CN Dihydrogen cyanide radical 2B2C2v
517 H2CN+ hydrocyanonium cation 1A1C2v
518 HCNH methyleneazane 2A'CS cis
519 HCNH methyleneazane 2A'CS trans
520 HCNH+ N-protonated HCN 1ΣC∞v
521 H2NN Isodiazene   
522 N2H2 (E)-diazene 1AgC2h
523 N2H2 (Z)-Diazene 1A1C2v
524 N2H2+ trans-diazene cation 2AGC2h
525 CH2NH Methanimine 1A'Cs
526 CH2NH+ Methanimine cation   
527 CHNH2 aminomethylene   
528 CHNH2+ Aminocarbene cation   
529 CH2PH Phosphaethene 1A'Cs
530 BH2NH2 Boranamine   
531 CH2NH2+ methyleneamine cation 1A1C2v
532 N2H4 Hydrazine 1AC2
533 N2H4+ hydrazine cation 2AGC2h
534 P2H4 Diphosphine 1AC2
535 CH3NH2 methyl amine 1A'Cs
536 CH3NH2+ methyl amine cation 2A'Cs
537 CH3PH2 Methyl phosphine 1A'Cs
538 SiH3NH2 Silane, amino   
539 N2H5+ protonated hydrazine 1A'Cs
540 BH3PH3 borane phosphine   
541 BH3NH3 borane ammonia 1A1C3v
542 CH3NH3 methyl ammonium radical 2A1C3v
543 CH3NH3+ protonated methylamine 1A1C3v
544 CH3PH3+ methyl phosphine, protonated 1A1C3v
545 NH3NH3 Ammonia Dimer 1AgC2h
546 NH3NH3 Ammonia Dimer 1A'Cs
547 N2H7+ ammonia ammonium dimer   
548 LiO lithium oxide 2ΣC∞v
549 LiO- lithium oxide anion 1ΣC∞v
550 LiO- lithium oxide anion 3ΣC∞v
551 LiO+ lithium oxide cation 3ΣC∞v
552 LiO+ lithium oxide cation 1ΣC∞v
553 LiS Lithium monosulfide 2ΠC∞v
554 LiS+ Lithium sulfide cation 3ΣC∞v
555 NaO sodium monoxide 2ΣC∞v
556 NaO- sodium oxide anion 1ΣC∞v
557 NaO+ sodium oxide cation 3ΣC∞v
558 KO Potassium monoxide 2ΣC∞v
559 KO+ Potassium monoxide cation 3ΣC∞v
560 NaS Sodium sulfide 2ΠC∞v
561 LiSe Lithium monoselenide   
562 BeO beryllium oxide 1ΣC∞v
563 BeO- Beryllium monoxide anion 2ΣC∞v
564 BeO+ Beryllium monoxide cation 2ΠC∞v
565 BeS beryllium sulfide 1ΣC∞v
566 MgO magnesium oxide 1Σ+C∞v
567 MgO- magnesium oxide anion 2ΣC∞v
568 MgO+ magnesium oxide cation 2ΠC∞v
569 CaO Calcium monoxide 1ΣC∞v
570 MgS magnesium sulfide 1ΣC∞v
571 MgS- magnesium sulfide anion 2ΣC∞v
572 MgS+ magnesium sulfide cation 2ΠC∞v
573 CaS Calcium sulfide 1ΣC∞v
574 ZnO zinc monoxide 1ΣC∞v
575 ZnS Zinc sulfide 1Σ+C∞v
576 BeS- Beryllium monosulfide anion 2ΣC∞v
577 BeS+ Beryllium monosulfide cation 2ΠC∞v
578 BO boron monoxide 2ΣC∞v
579 BO- boron monoxide anion 1ΣC∞v
580 AlO Aluminum monoxide 2ΣC∞v
581 AlO- Aluminum monoxide anion 1ΣC∞v
582 AlO+ aluminum monoxide cation 1ΣC∞v
583 BS boron sulfide 2ΣC∞v
584 BS- boron monosulfide anion 1ΣC∞v
585 BS+ boron monosulfide cation 1ΣC∞v
586 AlS Aluminum sulfide 2ΣC∞v
587 AlS- aluminum monosulfide anion 1ΣC∞v
588 AlS+ aluminum monosulfide cation 1ΣC∞v
589 ScO Scandium monoxide 2ΣC∞v
590 GaO Gallium monoxide 2ΣC∞v
591 GaS Gallium monosulfide   
592 BO+ boron monoxide cation 1ΣC∞v
593 CO Carbon monoxide 1ΣC∞v
594 CO Carbon monoxide 3ΠC∞v
595 CO- carbon monoxide anion 2ΠC∞v
596 CO+ carbon monoxide cation 2ΣC∞v
597 CS carbon monosulfide 1ΣC∞v
598 CS- carbon monosulfide anion 2ΠC∞v
599 CS+ carbon monosulfide cation 2ΣC∞v
600 SiO Silicon monoxide 1ΣC∞v
601 SiO- silicon monoxide anion 2ΠC∞v
602 SiO+ silicon monoxide cation 2ΣC∞v
603 SiS silicon monosulfide 1ΣC∞v
604 SiS- silicon monosulfide anion 2ΠC∞v
605 SiS+ silicon monosulfide cation 2ΣC∞v
606 TiO Titanium monoxide 3ΔC∞v
607 CSe Carbon monoselenide 1ΣC∞v
608 CSe- Carbon monoselenide anion 2ΠC∞v
609 GeO Germanium monoxide 1ΣC∞v
610 GeO+ Germanium monoxide cation 2ΣC∞v
611 GeS Germanium monosulfide 1ΣC∞v
612 SiSe Silicon Monoselenide   
613 SiSe+ Silicon Monoselenide cation   
614 GeSe Germanium monoselenide   
615 NO Nitric oxide 2ΠC∞v
616 NO- nitric oxide anion 3ΣC∞v
617 NO- nitric oxide anion 1ΔC∞v
618 NO+ nitric oxide cation 1ΣC∞v
619 NS Mononitrogen monosulfide 2ΠC∞v
620 NS- nitrogen sulfide anion 3ΣC∞v
621 NS- nitrogen sulfide anion 1ΣC∞v
622 NS+ nitrogen sulfide cation 1ΣC∞v
623 PO Phosphorus monoxide 2ΠC∞v
624 PO- phosphorus monoxide anion 3ΣC∞v
625 PO+ phosphorus monoxide cation 1ΣC∞v
626 PS phosphorus sulfide 2ΣC∞v
627 PS- phosphorus monosulfide anion 3ΣC∞v
628 PS- phosphorus monosulfide anion 1ΣC∞v
629 PS+ phosphorus monosulfide cation 1ΣC∞v
630 VO Vanadium monoxide 4Σ- 
631 AsO Arsenic monoxide 2ΠC∞v
632 NSe Nitrogen monoselenide 2ΠC∞v
633 AsS Arsenic monosulfide 2ΠC∞v
634 PSe Phosphorus monoselenide 2ΠC∞v
635 AsSe Arsenic monoselenide 2ΠC∞v
636 O2 Oxygen diatomic 3ΣgD∞h
637 O2 Oxygen diatomic 1ΔgD∞h
638 O2- oxygen diatomic anion 2ΠD∞h
639 O2-- dioxygen dianion   
640 O2+ diatomic oxygen cation 2ΠgD∞h
641 SO Sulfur monoxide 3ΣC∞v
642 SO Sulfur monoxide 1ΣC∞v
643 SO- sulfur monoxide anion 2ΠC∞v
644 SO+ sulfur monoxide cation 2ΠC∞v
645 S2 Sulfur diatomic 3ΣgD∞h
646 S2 Sulfur diatomic 1ΣD∞h
647 S2- sulfur diatomic anion 2ΠD∞h
648 SeO Selenium monoxide 3ΣC∞v
649 SeO Selenium monoxide 1?C∞v
650 SeO- selenium monoxide anion 2ΠC∞v
651 SeO+ selenium monoxide cation 2ΠC∞v
652 SeS Selenium monosulfide 3ΣC∞v
653 SeS- selenium monosulfide anion 2ΠC∞v
654 SeS+ selenium monosulfide cation 2ΠC∞v
655 TeO Tellurium monoxide   
656 Se2 Selenium diatomic 3ΣgD∞h
657 Se2 Selenium diatomic 1Σg+D∞h
658 Se2- selenium diatomic anion 2ΠD∞h
659 Se2+ selenium diatomic cation 2ΠgD∞h
660 Te2 Tellurium diatomic   
661 LiOH lithium hydroxide 1ΣC∞v
662 NaOH sodium hydroxide 1ΣC∞v
663 KOH Potassium hydroxide 1ΣC∞v
664 BeOH beryllium monohydroxide 2A'Cs
665 BeOH beryllium monohydroxide 2ΣC∞v
666 MgOH magnesium hydroxide 2A'Cs
667 CaOH Calcium monohydroxide 2Σ+C∞v
668 HBO Boron hydride oxide 1ΣC∞v
669 HBS hydrogen boron sulfide 1ΣC∞v
670 COH Hydroxymethylidyne   
671 COH+ Carbon Monoxide, protonated 1ΣC∞v
672 HCO Formyl radical 2A'Cs
673 HCO- formyl anion 1A'Cs
674 HCO+ Formyl cation 1ΣC∞v
675 HCS Thioformyl radical 2A'Cs
676 HCS- Thioformyl anion 1A'Cs
677 HCS+ Thioformyl cation 1ΣC∞v
678 HNO Nitrosyl hydride 1A'Cs
679 HNO- Nitrosyl hydride anion 2A"Cs
680 HNO+ Nitrosyl hydride cation 2A'Cs
681 NOH Hydroxyimidogen 3A"Cs
682 NOH+ O-protonated nitric oxide 2A'Cs
683 HNS Sulfur imide 1A'Cs
684 HNS- Sulfur imide anion 2ACs
685 HO2 Hydroperoxy radical 2A"Cs
686 HO2- Hydroperoxy anion 1A'Cs
687 HO2+ Hydroperoxy cation 3A"Cs
688 HO2+ Hydroperoxy cation 1A'Cs
689 HSO+ Sulfur Monoxide, S-protonated   
690 SOH Sulfur Hydroxide   
691 SOH+ Sulfur Monoxide, protonated   
692 HS2 Thiosulfeno radical 2A"Cs
693 H2CO Formaldehyde 1A1C2v
694 H2CO- formaldehyde anion 2A'Cs
695 H2CO- formaldehyde anion   
696 H2CO+ formaldehyde cation 2B2C2v
697 HOCH hydroxycarbene 1A'CS trans
698 HOCH hydroxycarbene 1A'CS cis
699 H2CS Thioformaldehyde 1A1C2v
700 H2CS- thioformaldehyde anion   
701 H2CS- thioformaldehyde anion   
702 H2CS+ thioformaldehyde cation 2B2C2v
703 H2CSe Selenoformaldehyde   
704 H2NO nitroxide 2B1C2v
705 H2NO nitroxide 2A'Cs
706 H2O2 Hydrogen peroxide 1AC2
707 H2O2 Hydrogen peroxide 1AgC2h
708 H2O2+ Hydrogen peroxide cation 2BgC2h
709 H2O2+ Hydrogen peroxide cation 2A1C2v
710 H2OO water oxide   
711 HOSH hydrogen thioperoxide   
712 H2S2 Disulfane 1AC2
713 H2S2+ hydrogen disulfide cation 2BgC2h
714 H2Se2 hydrogen diselenide   
715 CH2OH Hydroxymethyl radical 2AC1
716 CH2OH+ hydroxymethyl cation 1A'Cs
717 CH3O Methoxy radical 2A'C1
718 CH3O- methoxy anion 1A1C3v
719 CH3O+ Methoxy cation 3A1C3v
720 CH3S thiomethoxy 2A'C3v
721 H2CSH+ Thioformaldehyde, protonated 1A'Cs
722 NH2OH hydroxylamine 1A'Cs
723 NH2OH+ Hydroxylamine cation   
724 NH3O Ammonia Oxide 1A1C3v
725 H2POH Phosphinous acid 1A1'CS trans
726 H2POH Phosphinous acid 1A1'CS cis
727 H3PO Phosphine oxide 1A1C3v
728 NH2SH Thiohydroxylamine   
729 NH2SH Thiohydroxylamine   
730 NH3S sulfidoazane   
731 H3O2+ hydrogen peroxide, protonated 1A'Cs
732 CH3OH Methyl alcohol 1A'Cs
733 CH3OH- Methyl alcohol anion 2A'Cs
734 CH3OH- Methyl alcohol anion 2A'CS eclipsed
735 CH3OH+ Methyl alcohol cation 2A"Cs
736 CH3OH+ Methyl alcohol cation 2AC1
737 CH3SH Methanethiol 1A'Cs
738 CH3SH+ Methanethiol cation 2A"Cs
739 SiH3OH silanol   
740 CH3SeH Methane selenol 1A'Cs
741 NH2OH2+ protonated hydroxylamine   
742 NH3OH+ N-protonated hydroxylamine   
743 H2OH2O water dimer 1A'Cs
744 CH3OH2+ Methanol, protonated 1A'Cs
745 CH3SH2+ protonated methylsulfide 1A'Cs
746 H5O2+ Dihydroxonium ion 1AC2
747 LiF lithium fluoride 1ΣC∞v
748 LiCl lithium chloride 1ΣC∞v
749 LiCl- lithium chloride anion 2ΣC∞v
750 LiCl+ lithium chloride cation 2ΠC∞v
751 NaF sodium fluoride 1ΣC∞v
752 NaF- sodium fluoride anion 2ΣC∞v
753 NaF+ sodium fluoride cation 2ΣC∞v
754 KF Potassium Fluoride 1ΣC∞v
755 NaCl Sodium Chloride 1ΣC∞v
756 NaCl- sodium chloride anion 2ΣC∞v
757 NaCl+ sodium chloride cation 2ΠC∞v
758 KCl Potassium Chloride 1ΣC∞v
759 CuF Copper monofluoride 1ΣC∞v
760 LiBr Lithium Bromide 1ΣC∞v
761 LiBr- lithium bromide anion 2ΣC∞v
762 LiBr+ lithium bromide cation 2ΠC∞v
763 CuCl Copper monochloride 1ΣC∞v
764 NaBr Sodium Bromide 1ΣC∞v
765 NaBr- sodium bromide anion 2ΣC∞v
766 NaBr+ sodium bromide cation 2ΠC∞v
767 KBr Potassium Bromide 1ΣC∞v
768 LiI Lithium Iodide   
769 NaI Sodium Iodide   
770 LiF- lithium fluoride anion 2ΣC∞v
771 LiF+ lithium fluoride cation 2ΠC∞v
772 BeF Beryllium monofluoride 2ΣC∞v
773 BeF- Beryllium monofluoride anion 1ΣC∞v
774 BeF+ Beryllium monofluoride cation 1ΣC∞v
775 BeCl beryllium monochloride 2ΣC∞v
776 MgF Magnesium monofluoride 2ΣC∞v
777 MgF- magnesium fluoride anion 1ΣC∞v
778 MgF+ magnesium fluoride cation 1ΣC∞v
779 CaF Calcium monofluoride 2ΣC∞v
780 MgCl magnesium monochloride 2ΣC∞v
781 MgCl- magnesium monochloride anion 1ΣC∞v
782 MgCl+ magnesium monochloride cation 1ΣC∞v
783 CaCl calcium monochloride 2ΣC∞v
784 TiCl Titanium Monochloride 4ΣC∞v
785 ZnF Zinc monofluoride 2ΣC∞v
786 ZnCl Zinc monochloride 2ΣC∞v
787 CaBr Calcium monobromide   
788 BeCl- beryllium monochloride anion 1ΣC∞v
789 BeCl+ beryllium monochloride cation 1ΣC∞v
790 BF Boron monofluoride 1ΣC∞v
791 BF- Boron monofluoride anion 2ΠC∞v
792 BF+ Boron monofluoride cation 2ΣC∞v
793 AlF Aluminum monofluoride 1Σ+C∞v
794 AlF- Aluminum monofluoride anion 2ΠC∞v
795 AlF+ Aluminum monofluoride cation 2ΣC∞v
796 BCl boron monochloride 1ΣC∞v
797 BCl- boron monochloride anion 2ΠC∞v
798 BCl+ boron monochloride cation 2ΣC∞v
799 AlCl Aluminum monochloride 1ΣC∞v
800 AlCl- aluminum monochloride anion 2ΠC∞v
801 AlCl+ aluminum monochloride cation 2ΣC∞v
802 ScF Scandium monofluoride 1ΣC∞v
803 BBr Boron monobromide 1ΣC∞v
804 GaF Gallium monofluoride 1ΣC∞v
805 GaF+ Gallium monofluoride cation 2ΣC∞v
806 AlBr Aluminum monobromide   
807 GaCl Gallium monochloride 1ΣGC∞v
808 GaCl+ Gallium monochloride cation 2ΣC∞v
809 AlI Aluminum monoiodide   
810 GaBr Gallium monobromide   
811 CF Fluoromethylidyne 2ΠC∞v
812 CF- carbon monofluoride anion 3ΣC∞v
813 CF- carbon monofluoride anion 1ΣC∞v
814 CF+ carbon monofluoride cation 1ΣC∞v
815 CCl carbon monochloride 2ΠC∞v
816 CCl- carbon monochloride anion 3ΣC∞v
817 CCl+ carbon monochloride cation 1ΣC∞v
818 SiF silicon monofluoride 2ΠC∞v
819 SiF- silicon monofluoride anion 3ΣC∞v
820 SiF+ silicon monofluoride cation 1ΣC∞v
821 SiCl Clorosilylidyne 2ΠC∞v
822 SiCl- silicon monochloride anion 3ΣC∞v
823 SiCl+ silicon monochloride cation 1ΣC∞v
824 CBr Carbon monobromide 2ΠC∞v
825 GeF Germanium monofluoride 2ΠC∞v
826 GeF+ Germanium monofluoride cation 1ΣC∞v
827 GeCl Germanium monochloride 2ΠC∞v
828 GeCl+ Germanium monochloride cation   
829 SiBr Silicon monobromide 2ΠC∞v
830 SiBr+ Silicon monobromide cation   
831 NF nitrogen fluoride 3ΣC∞v
832 NF nitrogen fluoride 1ΣC∞v
833 NF- nitrogen monofluorine anion 2ΠC∞v
834 NF+ nitrogen monofluoirde cation 2ΠC∞v
835 NCl nitrogen monochloride 3ΣC∞v
836 NCl nitrogen monochloride 1ΣC∞v
837 NCl- nitrogen monochloride anion 2ΠC∞v
838 NCl+ nitrogen monochloride cation 2ΠC∞v
839 PF phosphorus monofluoride 3ΣC∞v
840 PF phosphorus monofluoride 1ΔC∞v
841 PF- phosphorus monofluoride anion 2ΠC∞v
842 PF+ phosphorus monofluoride cation 2ΠC∞v
843 PCl phosphorus chloride 3ΣC∞v
844 PCl phosphorus chloride 1ΣC∞v
845 PCl- phosphorus monochloride anion 2ΠC∞v
846 PCl+ phosphorus monochloride cation 2ΠC∞v
847 AsF Arsenic monofluoride 3ΣC∞v
848 AsF Arsenic monofluoride 1ΔC∞v
849 NBr nitrogen monobromide 3Σ-C∞v
850 AsCl Arsenic monochloride 3ΣC∞v
851 PBr Phosphorus monobromide   
852 FO Oxygen monofluoride 2ΠC∞v
853 FO- flourine oxide anion 1ΣC∞v
854 FO+ fluorine monoxide cation 3ΣC∞v
855 ClO Monochlorine monoxide 2ΠC∞v
856 ClO- chlorine monoxide anion 1ΣC∞v
857 ClO+ chlorine monoxide cation 3ΣC∞v
858 ClO+ chlorine monoxide cation 1ΣC∞v
859 SF Monosulfur monofluoride 2ΠC∞v
860 SF- sulfur monofluoride anion 1ΣC∞v
861 SF+ sulfur monofluoride cation 3ΣC∞v
862 SF+ sulfur monofluoride cation 1ΣC∞v
863 SCl sulfur monochloride 2ΠC∞v
864 SCl- sulfur monochloride anion 1ΣC∞v
865 SCl+ sulfur monochloride cation 3ΣgC∞v
866 SCl+ sulfur monochloride cation 1ΣC∞v
867 BrO Bromine monoxide 2ΠC∞v
868 BrO- Bromine monoxide anion 1ΣC∞v
869 BrO+ Bromine monoxide cation   
870 SeF Selenium monofluoride 2ΠC∞v
871 SBr Sulfur monobromide radical   
872 SBr+ Sulfur monobromide cation   
873 SeCl Selenium monochloride 2ΠC∞v
874 IO Iodine monoxide   
875 SeBr Selenium monobromide   
876 BrCl Bromine monochloride 1ΣC∞v
877 F2 Fluorine diatomic 1ΣgD∞h
878 F2- flourine diatomic anion 2ΣuD∞h
879 F2+ flourine diatomic cation 2ΠgD∞h
880 ClF Chlorine monofluoride 1Σ+C∞v
881 ClF- clorine monofluoride anion 2ΣC∞v
882 ClF+ clorine monofluoride cation 2ΠC∞v
883 Cl2 Chlorine diatomic 1ΣgD∞h
884 Cl2- chlorine diatomic anion 2ΣuD∞h
885 Cl2+ chlorine diatomic cation 2ΠgD∞h
886 BrF Bromine monofluoride 1ΣC∞v
887 BrF- bromine fluoride anion 2ΣC∞v
888 BrF+ bromine fluoride cation 2ΠC∞v
889 BrCl- bromine chloride anion 2ΣC∞v
890 BrCl+ bromine chloride cation 2ΠC∞v
891 IF Iodine monofluoride 1ΣC∞v
892 Br2 Bromine diatomic 1ΣgD∞h
893 Br2- bromine diatomic anion 2ΣuD∞h
894 Br2+ bromine diatomic cation 2ΠgD∞h
895 ICl Iodine monochloride 1ΣC∞v
896 IBr Iodine monobromide 1ΣC∞v
897 I2 Iodine diatomic 1ΣgD∞h
898 I2+ Iodine diatomic cation 2ΠgD∞v
899 HCF Fluoromethylene 1A'Cs
900 HCF Fluoromethylene 3A"Cs
901 HCCl Chloromethylene 1A'Cs
902 HCCl Chloromethylene 3A"Cs
903 HSiF fluorosilylene   
904 HSiCl Chlorosilylene   
905 HSiBr monobromosilylene   
906 CHBr bromomethylene 1A'Cs
907 CHBr bromomethylene 3A"Cs
908 HOF Hypofluorous acid 1A'Cs
909 DOCl Hypochlorous acid-d 1A'Cs
910 HOCl hypochlorous acid 1A'Cs
911 HOCl+ hypochlorous acid cation   
912 HOBr Hypobromous acid 1A'Cs
913 HOBr+ Hypobromous acid cation 2A"Cs
914 HOI Hypoiodous acid   
915 F2H+ Fluorine, protonated 1A'Cs
916 FHF- Hydrogen difluoride anion 1ΣgD∞h
917 ClFH+ Chlorine fluoride, F-protonated   
918 FClH+ Chlorine fluoride, Cl-protonated   
919 Cl2H+ Chlorine, protonated 1A'Cs
920 CH2Br bromomethyl radical 2A'Cs
921 CH2Br bromomethyl radical   
922 CH2F fluoromethyl radical 2ACs
923 CH2F+ fluoromethyl cation   
924 CH2Cl+ chloromethyl cation   
925 CH2Cl chloromethyl radical 2A'Cs
926 CH2Cl chloromethyl radical 2B1C2v
927 NH2F monofluoroamine 1A'Cs
928 NH2Cl chloramine 1A'Cs
929 H2F2 Hydrogen fluoride dimer 1AgCs
930 CH3F+ methyl fluoride cation   
931 CD3F methylfluoride-d3 1A1C3v
932 CH3F Methyl fluoride 1A1C3v
933 CD3Cl methyl chloride d3 1A1C3v
934 CH3Cl Methyl chloride 1A1C3v
935 CH3Cl+ Methyl chloride cation   
936 SiH3F monofluorosilane 1A1C3v
937 SiH3Cl chlorosilane 1A1C1
938 CH3Br methyl bromide 1A1C3v
939 GeH3F monofluorogermane   
940 GeH3Cl monochlorogermane   
941 SiH3Br bromosilane 1A1C3v
942 CH3I methyl iodide 1A1C3v
943 SiH3I Silyl Iodide   
944 NH3Cl+ protonated monochloroammonia   
945 CH3ClH+ methyl chloride, protonated   
946 NH4Cl Ammonium chloride   
947 LiNe+ Lithium Neon cation   
948 Ne2 Neon diatomic 1ΣgD∞h
949 Ne2+ Neon diatomic cation 2ΣuD∞h
950 Ar2 Argon diatomic 1SgD∞h
951 Ar2+ Argon diatomic cation 2ΣuD∞h
952 Li3 Lithium trimer 2B2C2v
953 Li3+ Lithium trimer cation 1A1'D3h
954 C3 carbon trimer 1ΣgD∞h
955 C3 carbon trimer 1A1C2v
956 C3+ carbon trimer cation 2ΣuD∞h
957 SiC2 Silicon dicarbide   
958 C3H3 cyclopropenyl radical 2A'Cs
959 C3H3 Propargyl radical 2B1Cs
960 C3H3- Propargyl anion 1A'Cs
961 C3H3+ cyclopropenyl cation 1A1D3h
962 C3H3+ Propargyl cation 1A1C2v
963 C3H4 cyclopropene 1A1C2v
964 CH2CCH2 allene 1A1D2d
965 CH3CCH propyne 1A'C3v
966 C3H5 Allyl radical 2A2C2v
967 C3H5+ Allyl cation 1A1C2v
968 CH3CHCH 1-propenyl radical 2A'Cs
969 Zn(CH3)2 dimethyl zinc 1A1'D3h
970 C3H6 Cyclopropane 1A1'D3h
971 CH2CHCH3 Propene 1A'Cs
972 C3H7 n-Propyl radical 2A"C1
973 C3H7+ cyclopropane, protonated   
974 CH3CHCH3 Isopropyl radical 2AC2
975 CH3CHCH3+ Isopropyl cation 1AC2
976 C3H8 Propane 1A1C2v
977 SiH2(CH3)2 dimethylsilane 1A1C2v
978 Si3H8 trisilane   
979 LiCN lithium cyanide 1ΣC*V LiCN
980 LiCN lithium cyanide 1A'Cs
981 LiCN lithium cyanide 1ΣC*V LiNC
982 NaCN Sodium Cyanide 1ΣC∞v
983 NaCN Sodium Cyanide 1ACs
984 NaCN Sodium Cyanide 1ΣC∞v
985 KCN Potassium cyanide 1ΣC∞v
986 KCN Potassium cyanide 1ΣC∞v
987 KCN Potassium cyanide 1A'Cs
988 ZnCN Zinc monocyanide 2ΣC∞v
989 ZnNC Zinc isocyanide 2ΣC∞v
990 AlCN Aluminum monocyanide   
991 AlNC Aluminum isocyanide   
992 CN2 3H-Diazirin-3-ylidene 1A1C2v
993 CNN Diazocarbene   
994 NCN Cyanoimidogen 3ΣgD∞h
995 NCN Cyanoimidogen 1ΣgD∞h
996 N3 azide radical 2ΠgD∞h
997 N3- azide anion 1ΣGD∞h
998 N3+ azide cation 3ΣgD∞h
999 N3+ azide cation 3ΣC∞v
1000 HCCN cyanomethylene 3A"Cs
1001 HCCN cyanomethylene 3ΣC∞v
1002 HCCN cyanomethylene   
1003 HN3 hydrogen azide 1A'Cs
1004 HN3+ Hydrazoic acid cation   
1005 HNCNH diiminomethane 1AC2
1006 CH2N2 diazirine 1A1C2v
1007 CH2NN diazomethane 1A1C2v
1008 NH2CN cyanamide 1A1C2v
1009 HNNNH+ 1,2-Triazadienium   
1010 NH2NN+ hydrazoic acid, protonated   
1011 CH3CN Acetonitrile 1A1C3v
1012 CH3CN- acetonitrile anion 2EC3v
1013 CH3CN- acetonitrile anion 2A'Cs
1014 CH3CN+ Acetonitrile cation 2EC3v
1015 CH3CN+ Acetonitrile cation 2A"Cs
1016 CH3NC methyl isocyanide 1A1C3v
1017 CHNCH2 2H-Azirine   
1018 CHNHCH 1H-Azirine   
1019 H2CCNH Ethenimine   
1020 H2CNCH methyleneaminomethylene   
1021 HCCNH2 Ethynamine   
1022 HCNCH2+ 2H-Azirine cation   
1023 HNCNH2+ diiminomethane, protonated 1A'Cs
1024 NCNH3+ Cyanamide, protonated 1A1C3v
1025 NH2CNH+ cyanamide, cn protonated   
1026 NH3CN+ cyanamide, amine protonated   
1027 CH2CHNH vinylazine 2A"CS cis
1028 CH2CHNH vinylazine 2A"CS trans
1029 CH3CHN methylmethaniminyl radical 2A'Cs
1030 NHCHNH2 aminomethanimine 1AC1
1031 C2H5N Aziridine 1A'C1
1032 CH2CHNH2 aminoethene 1AC1
1033 CH2NCH3 N-methylmethanimine 1A'Cs
1034 CH3CHNH ethanimine 1A'CS NH up
1035 CH3CHNH ethanimine 1A'CS NH down
1036 C2H5NH+ Protonated Aziridine 1A1C2v
1037 C2H6N+ aziridine, protonated 1A1C2v
1038 NH2CH2NH2 diaminomethane 1A1C2v
1039 CH3CH2NH2 Ethylamine 1A'Cs
1040 CH3CH2NH2 Ethylamine   
1041 CH3NHCH3 Dimethylamine 1A'Cs
1042 CH3PHCH3 dimethylphosphine 1A'Cs
1043 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1044 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1045 Li2O dilithium oxide 1ΣgD∞h
1046 Li2O+ dilithium oxide cation 2ΠD∞h
1047 Li2S dilithium sulfide 1ΣGD∞h
1048 Li2S dilithium sulfide 1A1C2v
1049 Na2O disodium monoxide 1ΣgLinear
1050 Na2O disodium monoxide 1A1C2v
1051 Na2S Sodium sulfide   
1052 Na2S Sodium sulfide   
1053 LiO2 Lithium dioxide   
1054 NaO2 Sodium superoxide   
1055 CCO Dicarbon monoxide 3ΣC∞v
1056 CCO Dicarbon monoxide 1ΠC∞v
1057 CNO- fulminate 1ΣC∞v
1058 NCO isocyanato radical 2ΠC∞v
1059 NCO- cyanate 1ΣC∞v
1060 SCN thiocyanato radical 2ΠC∞v
1061 SCN- thiocyanide anion 1ΣC∞v
1062 BO2 Boron dioxide 2A'D∞h
1063 BO2- Boron dioxide anion 1ΣgD∞h
1064 BO2+ Boron dioxide cation 3ΣgD∞h
1065 N2O Nitrous oxide 1ΣC∞v
1066 N2O- Nitrous oxide anion 2A'Cs
1067 N2O+ Nitrous oxide cation 2ΠC∞v
1068 NNS Nitrogen sulfide 1ΣC∞v
1069 PPO Phosphorus oxide phosphide 1ΣC∞v
1070 CO2 Carbon dioxide 1ΣgD∞h
1071 CO2- Carbon dioxide anion 2A1C2v
1072 CO2+ Carbon dioxide cation 2ΠgD∞h
1073 CO2+ Carbon dioxide cation 2ΠC∞v
1074 OCS Carbonyl sulfide 1ΣC∞v
1075 OCS+ Carbonyl sulfide cation 2ΠC∞v
1076 SiO2 silicon dioxide 1ΣgD∞h
1077 CS2 Carbon disulfide 1ΣgD∞h
1078 CS2- Carbon disulfide anion 2A1C2v
1079 CS2+ Carbon disulfide cation 2ΠD∞h
1080 TiO2 Titanium dioxide 1A1C2v
1081 SiS2 Silicon disulfide 1ΣGD∞h
1082 GeO2 Germanium dioxide 1ΣgD∞h
1083 OCSe Carbonyl selenide 1ΣC∞v
1084 SCSe Carbon sulfide selenide   
1085 GeS2 Germanium disulfide 1ΣGD∞h
1086 CSe2 Carbon diselenide 1A1D∞h
1087 SCTe Carbon sulfide Telluride   
1088 NO2 Nitrogen dioxide 2A1C2v
1089 NO2- Nitrogen dioxide anion 1A1C2v
1090 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1091 NSO sulfinyl amidogen   
1092 PO2 Phosphorus dioxide 2A1C2v
1093 PO2- Phosphorus dioxide anion 1A1C2v
1094 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1095 SNO Nitrogen oxide sulfide   
1096 AsO2 Aresenic dioxide 2A1C2v
1097 O3 Ozone 1A1Cs
1098 O3- Ozone anion 2B1C2v
1099 O3+ Ozone cation 2A1C2v
1100 SO2 Sulfur dioxide 1A1C2v
1101 SO2- Sulfur dioxide anion 2B1C2v
1102 SO2+ Sulfur dioxide cation 2A1C2v
1103 SSO Disulfur monoxide 1A'Cs
1104 S3 Sulfur trimer 1A1C2v
1105 S3 Sulfur trimer   
1106 S3- Sulfur trimer anion 2B1C2v
1107 S3+ Sulfur trimer cation 2B2C2v
1108 SeO2 Selenium dioxide 1A1C2v
1109 SeO2+ Selenium dioxide cation 2A1C2v
1110 TeO2 Tellurium Dioxide   
1111 HCCO ketenyl radical 2ΠC∞v
1112 HCCO ketenyl radical 2A"Cs
1113 HCNO fulminic acid 1ΣC∞v
1114 HCNO fulminic acid 1A'Cs
1115 HNCO Isocyanic acid 1A'Cs
1116 HOCN cyanic acid 1A'Cs
1117 HNCS Isothiocyanic acid   
1118 HNCS Isothiocyanic acid   
1119 HSCN thiocyanic acid 1A'Cs
1120 HCO2- formate anion 1A1C2v
1121 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1122 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1123 HCOO formate neutral radical 2A'Cs
1124 HOCO Hydrocarboxyl radical 1A'cis
1125 HOCO Hydrocarboxyl radical 1A'trans
1126 HOCO+ Hydrocarboxyl cation 1A'Cs
1127 HNO2 Nitrous acid 1A'Cs
1128 HNO2+ nitrous acid cation 2A'Cs
1129 O3H+ protonated ozone 1A'Cs
1130 O3H+ protonated ozone   
1131 SO2H+ protonated sulfur dioxide 1A'Cs
1132 C2H2O Oxirene 1A1C2v
1133 CH2CO Ketene 1A1C2v
1134 CH2CO+ Ketene cation 2B1C2v
1135 HCCOH ethynol 1A'Cs
1136 CH2CS Thioketene   
1137 Be(OH)2 Beryllium hydroxide   
1138 Be(OH)2 Beryllium hydroxide   
1139 Be(OH)2 Beryllium hydroxide   
1140 Mg(OH)2 Magnesium dihydroxide 1AC2
1141 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1142 NH2NO Nitrosamide 1AC1
1143 CH2O2 Dioxirane 1A1C2v
1144 H2COO Dioxymethyl radical 2A'Cs
1145 H2COO+ dioxymethyl cation 2A'Cs
1146 HCOOH Formic acid 1A'Cs
1147 HCOOH Formic acid   
1148 H2O3 Hydrogen trioxide 1AC2
1149 HSSSH trisulfane 1AC2
1150 HSSSH trisulfane 1A'Cs
1151 NaOCH3 Sodium methoxide 1A1C3v
1152 CH2BOH hydroxy(methylene)borane 1A'Cs
1153 BH3CO Borane carbonyl 1A1C3v
1154 CH3BO Borane, methyloxo- 1A1C3v
1155 CH2CHO Vinyloxy radical 2A"Cs
1156 CH2COH+ ketene, protonated   
1157 CH3CO Acetyl radical 2A'Cs
1158 CH3CO+ acetyl cation 1A1C3v
1159 CH2NOH formaldoxime 1A'Cs
1160 CH3NO nitrosomethane 1A'Cs
1161 CHONH2 formamide 1A'Planar
1162 CHONH2 formamide 1ANon-Planar
1163 CNOH3 1,2-oxaziridine 1AC1
1164 HOCHNH hydroxymethylimine 1A'CS H all up
1165 HOCHNH hydroxymethylimine 1A'CS OH down
1166 HOCHNH hydroxymethylimine 1A'CS CH up
1167 CHSNH2 thioformamide   
1168 NHCHSH Methanimidothioic acid   
1169 CH2OOH CH2OOH radical 2AC1
1170 CH3OO methylperoxy radical 2A"Cs
1171 CH3OO- methylperoxy anion 1A'Cs
1172 CH3OO+ methylperoxy cation 1A'Cs
1173 C2H4O Ethylene oxide 1A1C2v
1174 C2H4O+ ethylene oxide cation   
1175 CH2CHOH ethenol 1A'Cs
1176 CH3CHO Acetaldehyde 1A'Cs
1177 CH3CHO+ acetaldehyde cation   
1178 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1179 C2H4S Thiirane 1A1C2v
1180 CH2CHSH Ethenethiol   
1181 CH3CHS Thioacetaldehyde 1A'C1
1182 H2CONH2+ protonated formamide 1A'Cs
1183 NH2CHOH+ Formamide, O-protonated   
1184 CH2(OH)2 methanediol 1AC2
1185 CH3OOH Methyl peroxide 1AC1
1186 CH3SSH Hydrogen methyl disulfide   
1187 HSCH2SH Methanedithiol   
1188 C2H4OH+ ethylene oxide, protonated 1A'Cs
1189 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1190 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1191 CH3CH2O Ethoxy radical 2A'Cs
1192 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1193 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1194 CH3OCH2 methoxymethyl radical 2AC1
1195 NH2CH2OH aminomethanol   
1196 CH3CH2OH Ethanol 1A'Cs
1197 CH3OCH3 Dimethyl ether 1A1C2v
1198 CH3CH2SH ethanethiol 1A'Cs
1199 CH3CH2SH ethanethiol 1AC1
1200 CH3SCH3 Dimethyl sulfide 1A1C2v
1201 CH3SCH3+ dimethyl sulfide cation   
1202 CH3SeCH3 dimethylselenide 1A1C2v
1203 CuF2 Copper difluoride 2ΠgD∞h
1204 ZnF2 Zinc difluoride 1ΣGD∞h
1205 CNF iso cyanogen fluoride 1ΣC∞v
1206 FCN Cyanogen fluoride 1ΣC∞v
1207 ClCN chlorocyanogen 1ΣC∞v
1208 BrCN Cyanogen bromide 1ΣC∞v
1209 ICN Cyanogen iodide 1ΣC∞v
1210 FBO Boron monofluoride monoxide   
1211 BeF2 Beryllium fluoride 1ΣgD∞h
1212 MgF2 Magnesium fluoride 1ΣgD∞h
1213 BeCl2 Beryllium chloride 1ΣgD∞h
1214 MgCl2 Magnesium dichloride 1ΣgC2v
1215 CaCl2 Calcium Chloride 1ΣgD∞h
1216 ZnCl2 Zinc dichloride 1ΣGD∞h
1217 ZnCl2 Zinc dichloride 1A1C2v
1218 BeBr2 Beryllium bromide   
1219 CaBr2 Calcium dibromide   
1220 CaF2 Calcium difluoride 1ΣgC2v
1221 FCO Carbonyl fluoride 2A'Cs
1222 FCO+ Carbonyl fluoride cation 1ΣC∞v
1223 ClCO carbonyl monochloride 2A'Cs
1224 BF2 Boron difluoride radical 2A1C2v
1225 FNO Nitrosyl fluoride 1A'Cs
1226 ClNO Nitrosyl chloride 1A'Cs
1227 FNS Thionitrosyl fluoride 1A'Cs
1228 FSN Thiazyl fluoride 1A'Cs
1229 OPCl Phosphorus oxychloride   
1230 BrNO Nitrosyl bromide 1A'Cs
1231 INO Nitrosyl iodide 1A'Cs
1232 CF2 Difluoromethylene 1A1D∞h
1233 CF2 Difluoromethylene 3B1C2v
1234 CF2- Difluoromethylene anion 2B1C2v
1235 CF2+ Difluoromethylene cation 2A1C2v
1236 CFCl chlorofluoromethylene 1A'Cs
1237 SiF2 Silicon difluoride 1A1C2v
1238 SiF2 Silicon difluoride 3B1C2v
1239 SiF2+ Silicon difluoride cation 2A1C2v
1240 CCl2 dichloromethylene 1A1C2v
1241 CCl2- dichloromethylene anion 2B1C2v
1242 CCl2+ dichloromethylene cation 2A1C2v
1243 SiCl2 Dichlorosilylene 1A1C2v
1244 GeF2 Germanium difluoride 1A1C2v
1245 GeCl2 Germanium dichloride 1A1C2v
1246 CBr2 dibromomethylene 1A1C2v
1247 CBr2 dibromomethylene 3B1C2v
1248 FOO Dioxygen monofluoride radical 2A"Cs
1249 FOO+ Fluorine dioxide cation   
1250 ClOO chloroperoxy radical 2A"Cs
1251 ClOO+ chloroperoxy cation 1A'Cs
1252 OClO Chlorine dioxide 2B1D∞h
1253 OClO- Chlorine dioxide anion 1A'Cs
1254 OClO+ Chlorine dioxide cation 1A1C2v
1255 ClSO Sulfur chloride oxide 2A"Cs
1256 ClS2 Sulfur chloride 2A"Cs
1257 BrOO Bromine dioxide   
1258 OBrO Bromine dioxide radical 2B1C2v
1259 NF2 Difluoroamino radical 2B1C2v
1260 NF2+ Difluoroamino cation 1A1C2v
1261 PF2 Phosphorus difluoride   
1262 PF2+ Phosphorus difluoride cation   
1263 FClO chlorosyl fluoride 1A'Cs
1264 F2O Difluorine monoxide 1A1C2v
1265 ClOF Chlorine hypofluorite 1A'Cs
1266 SF2 sulfur difluoride 1A1C2v
1267 SF2- sulfur difluoride anion 2A'Cs
1268 SF2- sulfur difluoride anion 2ΠD∞h
1269 SF2+ sulfur difluoride cation 2B1C2v
1270 Cl2O Dichlorine monoxide 1A1C2v
1271 SCl2 Sulfur dichloride 1A1C2v
1272 SeF2 Selenium difluoride   
1273 BrOCl Bromine hypochlorite 1A'Cs
1274 SeCl2 Selenium Dichloride   
1275 SBr2 Sulfur dibromide   
1276 SeBr2 Selenium dibromide   
1277 BrOBr Bromine oxide 1A1C2v
1278 F3- trifluoride anion 1ΣgD∞h
1279 Cl3- trichloride anion 1ΣgD∞h
1280 Br3- tribromide anion   
1281 I3- triiodide   
1282 SFCl Sulfur chloride fluoride   
1283 HCCF Fluoroacetylene 1ΣC∞v
1284 HCCF+ fluoroacetylene cation 2ΠC∞v
1285 HCCCl Chloroacetylene 1ΣC∞v
1286 HCCBr bromoacetylene 1ΣC∞v
1287 HFCO formyl fluoride 1A'Cs
1288 HFCO+ formyl fluoride cation 2A'Cs
1289 COHCl Formyl chloride 1A'Cs
1290 COHBr Formyl bromide 1A'Cs
1291 BHF2 Difluoroborane 1A1C2v
1292 BHCl2 Borane, dichloro- 1A1C2v
1293 CHCl2 dichloromethyl radical 2B1C2v
1294 CHCl2 dichloromethyl radical 2A'Cs
1295 CHF2 difluoromethyl radical 2ACs
1296 CHF2+ difluoromethyl cation   
1297 CHFCl Chlorofluoromethyl radical   
1298 CHFCl+ Chlorofluoromethyl cation   
1299 CHCl2+ dichloromethyl cation   
1300 CHBr2 dibromomethyl radical   
1301 HOClO Chlorous acid 1AC1
1302 HOClO Chlorous acid 1A'Cs
1303 NHF2 difluoramine   
1304 NHCl2 dichloroamine   
1305 CH2F2 Methane, difluoro- 1A1C2v
1306 CH2FCl fluorochloromethane 1A'Cs
1307 SiH2F2 difluorosilane   
1308 CH2Cl2 Methylene chloride 1A1C2v
1309 CH2BrF Methane, bromofluoro- 1A'Cs
1310 CH2BrCl Methane, bromochloro- 1A'Cs
1311 CH2FI fluoroiodomethane   
1312 CH2Br2 dibromomethane 1A1C2v
1313 CH2ClI chloroiodomethane   
1314 CH2I2 Diiodomethane   
1315 SiH2Cl2 dichlorosilane 1A1C2v
1316 CH3MgBr Methyl Magnesium Bromide   
1317 CH2CHF Ethene, fluoro- 1A'Cs
1318 C2H3Cl Ethene, chloro- 1A'Cs
1319 C2H3Br vinyl bromide 1A'Cs
1320 C2H3I Vinyl iodide   
1321 CH2FOH fluoromethanol   
1322 CH3OCl methyl hypochlorite 1A'Cs
1323 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1324 CHClCH3 1-chloroethyl radical 2AC1
1325 C2H5F fluoroethane 1A'Cs
1326 CH3CH2Cl Ethyl chloride 1A'Cs
1327 C2H5Br Ethyl bromide 1A'Cs
1328 C2H5I Ethyl iodide   
1329 KrF2 Krypton difluoride 1ΣGD∞h
1330 XeF2 Xenon difluoride   
1331 B4H10 Tetraborane(10) 1A1C2v
1332 C4 Carbon tetramer 3ΣgD∞h
1333 C4 Carbon tetramer   
1334 C4+ Carbon tetramer cation 2ΠgD∞h
1335 C4H2 Diacetylene 1ΣgD∞h
1336 C4H2 Diacetylene 1AGC∞v
1337 C4H2+ diacetlyene cation 2ΠgD∞h
1338 C2H3CCH 1-Buten-3-yne 1A'C1
1339 C4H4 cyclobutadiene 1AgD2h
1340 C4H4 Tetrahedrane   
1341 H2CCCCH2 Butatriene 1AgD2h
1342 C4H6 1-Methylcyclopropene 1AC1
1343 C4H6 Cyclobutene 1A1C2v
1344 C4H6 Methylenecyclopropane 1A1C2v
1345 CH2CCHCH3 1,2-Butadiene 1A'C1
1346 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1347 CH2CHCHCH2 1,3-Butadiene 1AC2
1348 CH3CCCH3 2-Butyne 1A1'D3h
1349 CHCCH2CH3 1-Butyne 1A'Cs
1350 CH3CHCHCH2 methylallyl radical 2A"Cs
1351 C4H8 methylcyclopropane 1A'Cs
1352 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1353 CH2CHCH2CH3 1-Butene 1AC1
1354 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1355 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1356 Al(CH3)3 trimethyl aluminum 1A'C3h
1357 C(CH3)3 Tert-butyl radical 2A"C3v
1358 CH2CH(CH3)2 Isobutyl radical 2A'C1
1359 CH3CHCH2CH3 2-Butyl radical 1AC1
1360 CH3CH(CH3)CH3 Isobutane 1A1C3v
1361 CH3CH2CH2CH3 Butane 1AgAnti
1362 CH3CH2CH2CH3 Butane 1AGauche
1363 Li3N trilithium nitride 1A'D3h
1364 Li3N trilithium nitride 1A1C3v
1365 C2N2 Cyanogen 1ΣgD∞h
1366 C2N2+ Cyanogen cation 2ΠgD∞h
1367 P4 Phosphorus tetramer 1A1Td
1368 As4 Arsenic tetramer 1A1Td
1369 HCCCN Cyanoacetylene 1ΣC∞v
1370 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1371 H2CNCN cyanamide, methylene   
1372 HNCCNH Ethenediimine   
1373 C3H3N acrylonitrile 1A'Cs
1374 C3H3N+ acrylonitrile cation 2A"Cs
1375 CH3N3 methyl azide 1A'Cs
1376 NH2CCNH2 Diaminoacetylene 1AC2
1377 NH2CCNH2 Diaminoacetylene 1A1D2d
1378 NH2CH2CN Aminoacetonitrile 1A'Cs
1379 CH3NHN2+ methyl azide, protonated 1AC1
1380 C2H5CN ethyl cyanide 1A'Cs
1381 CH5N3 Guanidine 1AC1
1382 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1383 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1384 H2NCHCHNH2 diaminoethylene   
1385 CH6N3+ guanidinium 1A1'D3h
1386 CH6N3+ guanidinium 1A1D3
1387 C3H7N Cyclopropylamine 1A'C1
1388 CH7N3 triaminomethane   
1389 C4H8 cyclobutane 1A1D2d
1390 C2H8N2 Ethylenediamine 1AgC2h
1391 CH3NHNHCH3 dimethyl hydrazine 1AC2
1392 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1393 N(CH3)3 Trimethylamine 1A1C3v
1394 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1395 P(CH3)3 trimethylphosphine 1A1C3v
1396 N(SiH3)3 trisilylamine   
1397 As(CH3)3 trimethyl arsine 1A1C3v
1398 (CH3)3NH+ protonated trimethyl amine   
1399 C3H7NH3+ n-propylamine, protonated 1A'Cs
1400 Na2O2 disodium dioxide   
1401 K2O2 dipotassium dioxide   
1402 C3O Tricarbon monoxide 1ΣC∞v
1403 B2O2 Diboron dioxide 1ΣgD∞h
1404 ONNO NO dimer 1Agtrans C2H
1405 ONNO NO dimer 1A1cis C2V
1406 S2N2 Disulfur dinitride 1AGD2h
1407 CO3-- carbonate 1A1'D3h
1408 CS3-- Carbonotrithioate   
1409 NO3 Nitrogen trioxide 2B2one long, two short
1410 NO3- nitrate anion 1A1'D3h
1411 NO3+ nitrogen trioxide cation 1A1C2v
1412 NO3+ nitrogen trioxide cation 1A1'D3h
1413 SO3 Sulfur trioxide 1A1'D3h
1414 SO3- Sulfur trioxide anion 2A1pyramidal
1415 SO3- Sulfur trioxide anion 2A2"planar
1416 SO3-- Sulfate dianion   
1417 SO3+ Sulfur trioxide cation 2A2'D3h
1418 SeO3 selenium trioxide 1A1'D3h
1419 S4 Sulfur tetramer   
1420 S4 Sulfur tetramer   
1421 S4 Sulfur tetramer   
1422 TeO3 Tellurium trioxide   
1423 HCO3- bicarbonate anion   
1424 HNO3 Nitric acid 1A'Cs
1425 HSO3 Hydroxysulfonyl radical 2AC1
1426 NH2NO2 nitramide 1A'Cs
1427 C3H2O Propadienal   
1428 C3H2O Propadienal   
1429 C2H2O2 Ethanedial 1AgC2h
1430 H2CO3 Carbonic acid 1A1C2v
1431 H2NO3+ Nitric Acid, Protonated 1A1C2v
1432 H2SO3 Sulfurous acid 1A'Cs
1433 CH3NCO methylisocyante   
1434 HOCH2CN cyanomethanol   
1435 CH3COO- acetate anion 1A'eclipsed
1436 CH3NO2 Methane, nitro- 1A'Cs
1437 CH3ONO Methyl nitrite 1A'C1
1438 NH2COOH Carbamic acid 1A'Cs
1439 NH2COOH Carbamic acid 1AC1
1440 H3BO3 Boric acid 1A'C3h
1441 H3AlO3 Aluminum hydroxide   
1442 H3CO3+ carbonic acid, protonated 1A'C3h
1443 C3H4O allenol 1A'Cs
1444 C3H4O Cyclopropanone 1A1C2v
1445 CH2CHCHO Acrolein 1A'Cs
1446 CH2CHCHO Acrolein   
1447 NH2CONH2 Urea 1AC2
1448 NH2CONH2 Urea 1A'Cs
1449 NH2CONH2 Urea 1A1C2v
1450 NH2CSNH2 Thiourea 1AC2
1451 C2H4O2 1,3-dioxetane 1AgD2h
1452 CH3COOH Acetic acid 1A'Cs
1453 CH3OCHO methyl formate 1A'Cs
1454 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1455 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1456 NH3COOH+ protonated Carbamic acid 1A'Cs
1457 CH3COCH2 Acetonyl radical 2A"Cs
1458 CH2C(OH)NH2 1-amino vinyl alchohol   
1459 CH3C(OH)=NH Ethaninidic acid   
1460 CH3CHNOH Acetaldoxime 1A'CS trans
1461 CH3CHNOH Acetaldoxime 1A'CS cis
1462 CH3CONH2 Acetamide 1A'C1
1463 HCONHCH3 N-methylformamide 1A'CS cis
1464 HCONHCH3 N-methylformamide 1A'CS trans
1465 CH3CSNH2 Ethanethioamide   
1466 CH5N2O+ urea, N-protonated 1A'Cs
1467 H2NCOHNH2+ urea, protonated 1A'Cs
1468 C2H5OO ethylperoxy radical 2A'Cs
1469 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1470 C3H5OH Cyclopropanol 1AC1
1471 C3H6O 2-Propen-1-ol 1AC1
1472 C3H6O Acetone enol 1A'Cs
1473 C3H6O Oxetane 1A1C2v
1474 C3H6O Oxetane 1A'Cs
1475 C3H6O Propylene oxide 1AC1
1476 CH3CH2CHO Propanal 1A'Cs
1477 CH3COCH3 Acetone 1A1C2v
1478 CH3COCH3- acetone anion 2A'Cs
1479 C3H6S Thietane 1A'Cs
1480 C3H6S Thiirane, methyl- 1AC1
1481 CH3CSCH3 Thioacetone 1A1C2v
1482 C2H6O2 1,2-Ethanediol 1AgC2h
1483 CH3OOCH3 dimethylperoxide 1AgC2h
1484 CH3OOCH3 dimethylperoxide 1AC2
1485 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1486 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1487 CH3SSCH3 Disulfide, dimethyl 1AC2
1488 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1489 C3H7OH 1-Propanol 1A'Cs
1490 C3H7OH 1-Propanol   
1491 CH3CHOHCH3 Isopropyl alcohol 1AC1
1492 CH3OC2H5 Ethane, methoxy- 1A'Cs
1493 C3H7SH 1-Propanethiol 1A'Cs
1494 CH3CHSHCH3 2-Propanethiol 1A'Cs
1495 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1496 Li2F2 Lithium fluoride dimer   
1497 Na2Cl2 Disodium dichloride 1AgC2h
1498 C2F2 difluoroacetylene 1ΣgD∞h
1499 C2Cl2 dichloroacetylene 1ΣgC2h
1500 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1501 FNO2 Nitryl fluoride 1A1C2v
1502 FONO Nitrosyl hypofluorite 1A'CS cis
1503 ClNO2 Nitryl chloride 1A1C2v
1504 ClONO chlorine nitrite 1A'CS cis
1505 BrONO Bromine nitrite 1A'CS trans
1506 N2F2 (Z)-Difluorodiazene 1A1C2v
1507 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1508 CF2O Carbonic difluoride 1A1C2v
1509 CF2O+ Carbonic difluoride cation   
1510 COFCl Carbonic chloride fluoride 1A'Cs
1511 CCl2O Phosgene 1A1C2v
1512 Cl2CS Thiophosgene 1A1C2v
1513 COBr2 Carbonic dibromide 1A1C2v
1514 BF3 Borane, trifluoro- 1A'D3h
1515 BF3- Borane, trifluoro- anion 2A1D3h
1516 BF3- Borane, trifluoro- anion 2A1C3v
1517 BF3+ boron trifluoride cation 2A2'D3h
1518 BF3+ boron trifluoride cation 2B2C2v
1519 BF3+ boron trifluoride cation   
1520 AlF3 Aluminum trifluoride 1A1'D3h
1521 BClF2 Chlorodifluoroborane   
1522 AlF2Cl Aluminum chloride difluoride 1A1C2v
1523 ScF3 Scandium trifluoride 1A1'D3h
1524 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1525 BCl3 Borane, trichloro- 1A1'D3h
1526 BCl3+ Boron Trichloride cation   
1527 GaF3 Gallium trifluoride 1A1'D3h
1528 AlCl3 Aluminum trichloride 1A1'D3h
1529 GaCl3 Gallium trichloride 1A1'D3h
1530 BBr3 Boron tribromide 1A1'D3h
1531 ClO3- chlorate anion 1A1C3v
1532 CF3 Trifluoromethyl radical 2A1C3v
1533 CF3- Trifluoromethyl anion 1A1C3v
1534 CF3+ Trifluoromethyl cation 1A1'D3h
1535 CF2Cl difluorochloromethyl radical   
1536 SiF3 Silicon trifluoride radical 2A1C3v
1537 SiF3+ Silicon trifluoride cation 1A1'D3h
1538 CFCl2 dichlorofluoromethyl radical   
1539 CCl3 Trichloromethyl radical 2A1C3
1540 CCl3- Trichloromethyl anion 1A1C3v
1541 CCl3+ Trichloromethyl cation 1A1'D3h
1542 SiCl3 trichlorosilyl radical 2A1C3v
1543 SiCl3+ trichlorosilyl cation 1A1'D3h
1544 CBr3 tribromomethyl radical   
1545 FOOF Perfluoroperoxide 1AC2
1546 ClO2F Chloryl fluoride 1A'Cs
1547 F2SO Thionyl Fluoride 1A'Cs
1548 ClOOCl Dichlorine dioxide 1AC2
1549 FSSF Difluorodisulfane 1AC2
1550 S2F2 Thio-thionyl fluoride 1A'Cs
1551 SOCl2 thionyl chloride 1A'Cs
1552 SSCl2 Thiothionyl chloride   
1553 SeOCl2 selenium oxychloride 1A'Cs
1554 NF3 Nitrogen trifluoride 1A1C3v
1555 NF3- Nitrogen trifluoride anion 2A1C3v
1556 NF3- Nitrogen trifluoride anion 2ACs
1557 NF3+ Nitrogen trifluoride cation 2A1C3v
1558 PF3 Phosphorus trifluoride 1A1C3v
1559 NCl3 nitrogen trichloride 1A1C3v
1560 AsF3 Arsenic trifluoride 1A1C3v
1561 PCl3 Phosphorus trichloride 1A1C3v
1562 SbF3 Antimony Trifluoride   
1563 AsCl3 Arsenous trichloride 1A1C3v
1564 SbCl3 Antimony Trichloride   
1565 NBr3 Nitrogen Tribromide 1A1C3v
1566 PBr3 Phosphorus tribromide 1A1C3v
1567 NI3 Nitrogen triiodide   
1568 PI3 Phosphorus triiodide   
1569 ClSSCl Disulfur dichloride 1AC2
1570 SF3 Sulfur trifluoride 2A'Cs
1571 ClF3 Chlorine trifluoride 1A1'D3h
1572 ClF3 Chlorine trifluoride 1A1C2v
1573 BrF3 Bromine trifluoride 1A1C2v
1574 IF3 iodone trifluoride   
1575 HClO3 Chloric Acid 1A'Cs
1576 HClO3 Chloric Acid 1AC1
1577 CHF3 Methane, trifluoro- 1A1C3v
1578 CHF2Cl difluorochloromethane 1A'Cs
1579 SiHF3 trifluorosilane   
1580 CHFCl2 fluorodichloromethane 1A'Cs
1581 CDCl3 trichloromethane-d 1A1C3v
1582 CHCl3 Chloroform 1A1C3v
1583 CHBrF2 Methane, bromodifluoro- 1A'Cs
1584 SiHCl3 Trichlorosilane 1A1C3v
1585 CHFClBr fluorochlorobromomethane 1AC1
1586 CHBrCl2 Methane, bromodichloro- 1A'Cs
1587 CHF2I difluoroiodomethane   
1588 CHBr2F dibromofluoromethane   
1589 CHFClI fluorochloroiodomethane   
1590 CHClBr2 Methane, dibromochloro- 1A'Cs
1591 CHBr3 bromoform 1A1C3v
1592 NF3H+ protonated nitrogen trifluoride 1A1C3v
1593 AsF3H+ Arsenic trifluoride, protonated   
1594 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1595 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1596 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1597 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1598 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1599 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1600 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1601 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1602 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1603 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1604 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1605 CH3COF Acetyl fluoride 1A'NULL
1606 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1607 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1608 CH3COCl Acetyl Chloride 1A'Cs
1609 C2H4F2 1,2-difluoroethane 1AgC2H anti
1610 C2H4F2 1,2-difluoroethane 1AC2 gauche
1611 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1612 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1613 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1614 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1615 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1616 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1617 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1618 CH2BrCH2Cl 1-bromo-2-chloroethane   
1619 CH2BrCH2Cl 1-bromo-2-chloroethane   
1620 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1621 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1622 CH2CHCH2F Allyl Fluoride   
1623 CH2CHCH2F Allyl Fluoride   
1624 CH3CHCHF trans-1-Fluoro-1-propene   
1625 C3H5Cl 1-Propene, 3-chloro- 1AC1
1626 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1627 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1628 CH2FCH2OH 2-fluoroethanol   
1629 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1630 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1631 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1632 CH2FCH2CH3 1-Fluoropropane   
1633 CH3CHFCH3 2-Fluoropropane 1A'Cs
1634 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1635 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1636 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1637 CH3CH2CH2Br n-propyl bromide 1A'Cs
1638 CH3CHBrCH3 i-propyl bromide 1A'Cs
1639 B5H9 pentaborane9   
1640 C5H4 pentatetraene   
1641 C5H5 cyclopentadienyl radical 2B1C2v
1642 C5H5- cylopentadienyl anion 1A1'D5h
1643 C5H6 1,3-Cyclopentadiene 1A1C2v
1644 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1645 C5H6 Propellane 1A1D3h
1646 C5H7 cyclopentenyl radical 2A2C2v
1647 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1648 C5H8 1,4-Pentadiene 1AC2
1649 C5H8 1-pentyne 1A'Cs
1650 C5H8 Bicyclo[1.1.1]pentane   
1651 C5H8 Cyclobutane, methylene- 1A'Cs
1652 C5H8 Cyclopentene 1A'Cs
1653 C5H8 Ethenylcyclopropane 1A'Cs
1654 C5H10 2-Butene, 2-methyl- 1A'Cs
1655 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1656 CH2CHCH2CH2CH3 1-pentene 1AC1
1657 CH2CHCH2CH2CH3 1-pentene 1AC1
1658 Si(CH3)4 tetramethylsilane 1A1Td
1659 N2O3 Dinitrogen trioxide 1A'Cs
1660 C3H2N2 Malononitrile 1A1Cs
1661 CH2N4 1H-Tetrazole 1A'Cs
1662 C3H3N2 imidazolyl radical 2B1C2v
1663 C3H3N2- imidizolyl anion 1A1C2v
1664 C4H4N pyrrolide radical 2A2C2v
1665 C4H4N- pyrrolide anion 1A1C2v
1666 C3H4N2 1H-Imidazole 1A'Cs
1667 C3H4N2 2H-Imidazole 1A1C2v
1668 C3H4N2 4H-Imidazole 1A'Cs
1669 C4H5N Pyrrole 1A1C2v
1670 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1671 C4H6N+ pyrrole, beta-protonated 1A'Cs
1672 C4H6N+ pyrrole, protonated 1A1C2v
1673 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1674 CH3CH2CH2CN Butanenitrile 1A'Cs
1675 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1676 C4H9N Pyrrolidine 1A'Cs
1677 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1678 NH(C2H5)2 diethylamine 1A'Cs
1679 NC4H12+ tetramethyl ammonium cation 1A1Td
1680 C3O2 Carbon suboxide 1ΣGD∞h
1681 C3O2+ Carbon suboxide cation 2ΠUD∞h
1682 B2O3 diboron trioxide   
1683 B2O3 diboron trioxide   
1684 MgCO3 Magnesium Carbonate 1A1C2v
1685 BeCO3 Beryllium Carbonate 1A1C2v
1686 CaCO3 Calcium Carbonate 1A1C2v
1687 ONONO Nitrosyl nitrite 1A1C2v
1688 PO4--- phosphate 1A1Td
1689 SO4-- sulfate 1A1Td
1690 HOONO2 peroxy nitric acid 1AC1
1691 HSO4- bisulfate anion 1A'Cs
1692 C3H2O2 Propiolic acid 1A'Cs
1693 CHOCOOH oxo acetic acid 1A'Cs
1694 CHOOCHO diformyl ether   
1695 H2SeO4 Selenic acid 1AC2
1696 C3H3NO Isoxazole 1A'Cs
1697 C3H3NO Oxazole 1A'Cs
1698 C3H3NS Thiazole   
1699 H3PO4 Phosphoric Acid 1AC3
1700 C4H4O Furan 1A1C2
1701 CH3COCCH 3-butyn-2-one 1A'Cs
1702 C4H4Se selenophene   
1703 C3H4O2 Methyl glyoxal 1A'Cs
1704 C3H4O2 propanedial 1AC1
1705 C3H4O2 propenalol 1A'Cs
1706 HOCHCCHOH allenediol 1AC2
1707 C2H4O3 1,2,3-trioxolane 1A'Cs
1708 C2H4O3 trioxolane124 1AC2
1709 HOCH2COOH Hydroxyacetic acid 1ACs
1710 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1711 CH3OCH2CN Methoxyacetonitrile 1AC1
1712 H2NCH2COOH Glycine 1A'Cs
1713 CH3SO2NH2 methanesulfonamide 1A'Cs
1714 C4H6O cis-2-butenal 1ACs
1715 C4H6O Cyclobutanone 1A1C2v
1716 C4H6O Furan, 2,5-dihydro- 1A1Cs
1717 CH2CHOCHCH2 Vinyl ether 1AC1
1718 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1719 CH2CHSCHCH2 Divinyl sulfide   
1720 C3H6O2 1,3-Dioxolane 1AC2
1721 CH3CH2COOH Propanoic Acid 1A'Cs
1722 CH3COOCH3 methyl acetate 1A'Cs
1723 HCOOC2H5 Ethyl formate 1A'Cs
1724 C2H6O2S Dimethyl sulfone 1A1C2v
1725 CH3SSSCH3 dimethyl trisulfide 1AC2
1726 C3H7NO dimethylformamide 1A'Cs
1727 C4H8O Cyclobutanol 1A'C1
1728 CH3COCH2CH3 2-Butanone 1AC1
1729 C4H8S Thiophene, tetrahydro- 1AC1
1730 C3H8O2 1,3-Propanediol 1A1C1
1731 C4H10O 1-Butanol 1A'Cs
1732 C4H10O 1-Propanol, 2-methyl- 1AC1
1733 C4H10O Ethoxy ethane 1A1C2v
1734 C4H10O Methyl propyl ether 1AC1
1735 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1736 C4H9SH 1-Butanethiol   
1737 ClONO2 Chlorine nitrate 1A'Cs
1738 BrONO2 Bromine nitrate 1A'Cs
1739 TiCl4 Titanium tetrachloride 1A1Td
1740 ClO4- perchlorate anion 1A1Td
1741 BF4- tetrafluoroboron anion 1A1Td
1742 SO2F2 Sulfuryl fluoride 1A1C2v
1743 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1744 CF2Cl2 difluorodichloromethane 1A1C2v
1745 TiF4 Titanium tetrafluoride 1A1Td
1746 CF3Br Bromotrifluoromethane 1A1C3v
1747 GeF4 Germanium tetrafluoride 1A1Td
1748 CCl4 Carbon tetrachloride 1A1Td
1749 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1750 CBrCl2F bromodichlorofluoromethane   
1751 CBrCl3 Methane, bromotrichloro- 1A1C3v
1752 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1753 GeCl4 Germanium Tetrachloride 1A1Td
1754 CBr2ClF dibromochlorofluoromethane   
1755 CBr2Cl2 dibromodichloromethane 1A1C2v
1756 CCl3I trichloroiodomethane   
1757 CFBr3 fluorotribromomethane 1A1C3v
1758 CFClBrI fluorochlorobromoiodomethane   
1759 CBr3Cl tribromochloromethane 1A1C3v
1760 CF2I2 difluorodiiodomethane   
1761 CBr4 Carbon tetrabromide 1A1Td
1762 CCl2I2 dichlorodiiodomethane   
1763 SiBr4 Silicon tetrabromide 1A1Td
1764 GeBr4 Germanium tetrabromide   
1765 CI4 tetraiodomethane   
1766 SiI4 silicon tetraiodide   
1767 ClOF3 Chlorine trifluoride oxide 1A'Cs
1768 SF4 Sulfur tetrafluoride 1A1C2v
1769 SeF4 Selenium tetrafluoride   
1770 SCl4 Sulfur tetrachloride   
1771 C2HF3 Trifluoroethylene 1A'Cs
1772 C2HF3+ Trifluoroethylene cation 2A"Cs
1773 HClO4 perchloric acid 1ACs
1774 CF3OH trifluoromethanol 1A'Cs
1775 CH2ClCCCl 1,3-dichloropropyne   
1776 CHCl2CCH 3,3-dichloropropyne   
1777 CHCl2CHO dichloroacetaldehyde 1AC1
1778 CHCl2CHO dichloroacetaldehyde   
1779 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1780 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1781 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1782 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1783 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1784 SiCl3CH3 methyltrichlorosilane 1A1C3v
1785 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1786 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1787 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1788 CH2FCH2CH2F 1,3-difluoropropane   
1789 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1790 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1791 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1792 XeF4 Xenon tetrafluoride   
1793 C2H2N2O Furazan   
1794 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1795 NH3BF3 Amminetrifluoroboron 1A1C3v
1796 C6H2 hexatriyne 1ΣgD∞h
1797 C6H4 Benzyne 1A1C2v
1798 C6H5 phenyl 2A1C2v
1799 C6H5- phenyl anion 1A1C2v
1800 C6H6 Prismane   
1801 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1802 C6H6 Benzene 1A1gD6h
1803 C6H6 Benzvalene 1A1C2v
1804 C6H6 Dewar Benzene   
1805 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1806 C6H6 Trimethylenecycopropane 1A'D3h
1807 C6H7+ benzene, protonated 1A1C2v
1808 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1809 C6H8 1,4-Cyclohexadiene 1AgC2v
1810 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1811 C6H10 1,5-Hexadiene 1AgC2
1812 C6H10 3-Hexyne 1A1C2v
1813 C6H10 cyclohexene 1AC2
1814 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1815 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1816 C6H12 (E)-2-Hexene 1AC1
1817 C6H12 (E)-hex-3-ene 1AGCi
1818 C6H12 (Z)-hex-2-ene 1AC1
1819 C6H12 (Z)-hex-3-ene 1AC2
1820 C6H12 2,3-dimethylbut-1-ene 1A'C2
1821 C6H12 Cyclohexane 1A1gChair
1822 C6H12 Cyclohexane 1Atwist boat
1823 C6H12 hex-1-ene 1A'Cs
1824 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1825 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1826 C4H2N2 Fumaronitrile 1AgC2h
1827 C2H2N4 sym-tetrazine 1AgD2h
1828 C4H4N2 Pyrazine 1AgD2h
1829 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1830 B3N3H6 borazine 1A1'D3h
1831 C6H6 Fulvene 1A1C2v
1832 C5H6N+ Pyridinium 1A1C2v
1833 C5H7N Cyclobutanecarbonitrile 1A'Cs
1834 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1835 C5H11N Piperidine 1A'NH axial
1836 Na2CO3 Sodium Carbonate 1A1C2v
1837 C2O4-- oxalate anion 1AgD2h
1838 C2O4-- oxalate anion 1A1D2d
1839 MgSO4 Magnesium Sulfate 1A1C2v
1840 C3H2O3 vinylene carbonate   
1841 C2H2O4 Oxalic Acid 1AgC2h
1842 C2H3NO3 Oxamic acid 1A'H out
1843 C2H3NO3 Oxamic acid 1A'H in
1844 C2H4N2O2 Oxalamide 1AgC2h
1845 C2H4N2S2 Ethanedithioamide 1AGC2h
1846 C2H4CO3 Ethylene carbonate 1A1C2v
1847 C2H4CO3 Ethylene carbonate 1AC2
1848 C2H4O4 Formic acid dimer 1AGC2h
1849 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1850 C5H6O 2H-Pyran   
1851 C5H6O 2-methylfuran 1A'Cs
1852 C5H6O 3-Methylfuran 1A'Cs
1853 C5H6O Pentadienal   
1854 C4H6O2 γ–Butyrolactone 1AC1
1855 C4H6O2 2,3-Butanedione 1AgC2h
1856 C4H6O2 Crotonic Acid 1A'Cs
1857 C4H6OS Vinyl sulfoxide 1A'Cs
1858 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1859 C3H6O3 1,3,5-Trioxane 1A1C1
1860 C3H6S3 1,3,5-Trithiane 1A1C3v
1861 C4H7NO 2-Pyrrolidinone 1AC1
1862 C4H7NO Ethoxyacetonitrile 1A'Cs
1863 C3H7ONO Propyl nitrite 1A'Cs
1864 C3H7ONO Propyl nitrite 1AC1
1865 CH3CH(NH2)COOH Alanine 1AC1
1866 CH3NHCH2COOH Sarcosine 1AC1
1867 NH2CH2CH2COOH β–alanine 1AC1
1868 C5H8O Cyclopentanone 1AC2
1869 C5H8O Methyl cyclopropyl ketone 1A'Cs
1870 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1871 C4H8O2 1,3-Dioxane 1A'Cs
1872 C4H8O2 Ethyl acetate 1A'Cs
1873 C5H10O 2-methylbutyraldehyde 1AC1
1874 C5H10O 3-Pentanone 1A1C2v
1875 C5H10O Pentanal 1A'C1
1876 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1877 C5H12O 3-Pentanol 1AC1
1878 C4F2 difluorobutadiyne   
1879 ClCOClCO Oxalyl chloride 1AGC2h
1880 B2Cl4 Diboron tetrachloride 1A1D2
1881 C2ClF3 Ethene, chlorotrifluoro-   
1882 CF2CCl2 difluorodichloroethylene 1A1C2v
1883 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1884 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1885 C2Br4 tetrabromoethene   
1886 CF3OF Trifluoromethylhypofluorite 1A'Cs
1887 SiF5- silicon pentafluoride anion   
1888 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1889 PF5 Phosphorus pentafluoride 1A1'D3h
1890 AsF5 Arsenic pentafluoride 1A1'D3h
1891 SF5 Sulfur pentafluoride 2A1C4v
1892 SF5+ pentafluoro sulfur cation 1A1'D3h
1893 BrF5 bromine pentafluoride 1A1C4v
1894 ClF5 chlorinepentafluoride 1A1C4v
1895 IF5 pentafluoroiodine   
1896 CF3CHO trifluoroacetaldehyde 1A'Cs
1897 CCl3CHO trichloroacetaldehyde 1A'Cs
1898 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1899 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1900 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1901 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1902 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1903 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1904 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1905 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1906 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1907 CF3COOH trifluoroacetic acid 1A'Cs
1908 C4H3ClO Furan, 2-chloro 1A'Cs
1909 C4H3ClO Furan,3-chloro 1A'Cs
1910 C4H8O2 Butanoic acid 1AC1
1911 C6H5CH2 benzyl radical 2B1Cs
1912 C7H7 cycloheptatrienyl radical 2A2C2v
1913 C7H7+ cycloheptatrienyl cation 1A1'D7h
1914 C6H5CH3 toluene 1A'Cs
1915 C7H8 Norbornadiene 1A1C2v
1916 C7H12 Norbornane 1A1C2v
1917 C7H14 cycloheptane 1AC2
1918 C7H16 2-methylhexane 1AC1
1919 C7H16 3-methylhexane 1AC1
1920 C7H16 heptane 1A1C2v
1921 CH(CN)3 tricyanomethane   
1922 HN=C=C(CN)2 Dicyanoketenimine   
1923 C6H5NH2 aniline 1A'Cs
1924 C6H13N 2-Methylpiperidine 1AC1
1925 C6H13N cyclohexanamine 1AC1
1926 C6H15N triethylamine 1AC3
1927 C4H2O3 Maleic Anhydride 1A1C2v
1928 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1929 C5H4O2 furfural 1A'OCCO cis
1930 C5H4O2 furfural 1A'OCCO trans
1931 C6H6O 2,5-Cyclohexadienone 1A1C2v
1932 HO2CCHNH2CH2OH Serine 1AC1
1933 C5H8O2 Acetylacetone 1AC2
1934 C7H10 Norbornene   
1935 C6H10O cyclohexanone 1A'Cs
1936 C6H12O Oxepane   
1937 C3H7OC3H7 di-n-propyl ether 1A1C2v
1938 C3H7OC3H7 di-n-propyl ether 1AC2
1939 F2CCCF2 tetrafluoroallene   
1940 CF3COO- trifluoro acetate anion 1A'Cs
1941 CF3COF trifluoroacetyl fluoride 1A'Cs
1942 PF6 Hexafluorophosphate neutral 2B2C2v
1943 PF6- Hexafluorophosphate ion 1A1GOh
1944 SF6 Sulfur Hexafluoride 1A1GOh
1945 SeF6 Selenium hexafluoride 1A1GOh
1946 SF5Cl sulfur chloropentafluoride 1A1C4v
1947 CF3CHF2 pentafluoroethane 1A'Cs
1948 C6H5F Fluorobenzene 1A1C2v
1949 C6H5Cl chlorobenzene 1A1C2v
1950 C6H5Br bromobenzene 1A1C2v
1951 C8H6 Calicene 1A1C2v
1952 C6H5CCH phenylacetylene 1A1C2v
1953 C8H6 benzocyclobutadiene 1A1C2v
1954 C8H6 Pentalene 1AgC2h
1955 C6H5CHCH2 Styrene 1A'Cs
1956 C8H8 cubane 1A1GOh
1957 C8H8 cyclooctatetraene 1A1D2d
1958 C6H5CH2CH3 Ethylbenzene 1A'Cs
1959 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1960 C8H14 Bicyclo[2.2.2]octane 1A1D3
1961 C8H16 cyclooctane 1A1D4d
1962 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1963 C6H5CN phenyl cyanide 1A1C2v
1964 C6H12N2 Triethylenediamine 1A1'D3h
1965 C6H12N2 Triethylenediamine 1A1D3
1966 S4N4 Tetrasulfur tetranitride   
1967 S8 Octasulfur 1A1D4d
1968 C6H4O2 parabenzoquinone 1AgD2h
1969 C6H5CHO benzaldehyde 1A'Cs
1970 C6H5OCH3 Anisole 1A'Cs
1971 C5H9NO2 Proline 1AC1
1972 C6H12O2 Methyl pivalate 1AC1
1973 C6H12O2 Hexanoic acid 1A1Cs
1974 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1975 C4F4 tetrafluorcyclobutadiene 1AGC2h
1976 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1977 CF3CF2Cl pentafluorochloroethane 1A'Cs
1978 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1979 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1980 C2F6 hexafluoroethane 1A1gD3d
1981 C2Cl6 hexachloroethane 1A1gD3d
1982 C6H4F2 orthodifluorobenzene 1A1C2v
1983 C6H4F2 1,4-difluorobenzene 1AgD2h
1984 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1985 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1986 C6H4Cl2 1,4-dichlorobenzene   
1987 C6H5NO nitrosobenzene 1A'Cs
1988 C9H8 Indene 1A'Cs
1989 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1990 C9H12 n-propyl benzene 1A'Cs
1991 C9H20 Nonane 1A1C2v
1992 C(CN)4 tetracyanomethane 1A1Td
1993 C5H4N4 purine 1ACs
1994 C8H7N Indole 1A'Cs
1995 C3H3N3O3 cyanuric acid 1A1'D3h
1996 C6H5COOH benzoic acid 1A'Cs
1997 CH3COC6H5 acetophenone 1AC1
1998 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1999 C3F6 hexafluoropropene   
2000 C6H3F3 Benzene trifluoride 123 1A1C2v
2001 C8H18O 1-Octanol   
2002 C10H8 Azulene 1A1C2v
2003 C10H8 naphthalene 1AgD2h
2004 C10H10 bullvalene   
2005 C10H16 adamantane 1A1Td
2006 C6N4 Tetracyanoethylene 1AGD2h
2007 C10H22 Decane 1AGC2h
2008 C4F6 perfluorobutadiene 1AgC2h
2009 C4F6 perfluorobutadiene 1AC2
2010 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2011 C3F8 perfluoropropane 1A1C2v
2012 B12H12-- Dodecahydrododecaborate(2-)   
2013 C12H8 biphenylene 1AgD2h
2014 C12H10 biphenyl 1AD2
2015 C12H10 Heptalene 1AC2
2016 C6H12O6 Inositol 1A1GD3d
2017 C6F6 hexafluorobenzene 1A1GD6h
2018 S2F10 disulphur decafluoride   
2019 C13H10 Fluorene   
2020 C14H10 Anthracene 1AgD2h
2021 C14H14 Bibenzyl 1AC2
2022 C12H10N2 azobenzene 1AGC2h
2023 C6H5COC6H5 benzophenone 1AC2
2024 C16H10 Pyrene 1AgD2h
2025 C19H16 Triphenylmethane 1AC3
2026 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Cr Chromium atom cr  
9 Mn Manganese atom mn  
10 HI+ Hydrogen iodide cation hi+  
11 H2I+ Iodonium h2i+  
12 Fe Iron atom fe  
13 Co Cobalt atom cobalt  
14 Ni Nickel atom ni  
15 Cu2 Copper diatomic cu2  
16 TiN Titanium mononitride tin  
17 SbN Antimony nitride sbn  
18 CuO Copper Monoxide cuo  
19 CSe+ Carbon monoselenide cation cse+  
20 S2+ sulfur diatomic cation s2+  
21 H2ONH3 Water Ammonia Dimer h2onh3  
22 KI Potassium Iodide ki  
23 ZnF- Zinc monofluoride anion znf-  
24 ZnF+ Zinc monofluoride cation znf+  
25 SbF Antimony monofluoride sbf  
26 SbCl Antimony monochloride sbcl  
27 FHF Hydrogen difluoride fhf  
28 CuCN Copper cyanide cucn  
29 HCNN diazomethyl radical hcnn  
30 NH2BHNH2 diaminoborane nh2bhnh2  
31 NH2CH2NH3+ diaminoethane, protonated pdam  
32 CS2H+ Carbon disulfide, protonated cs2h+  
33 HNNO nitrosoazane hnno  
34 CH3CO- Acetyl anion ch3co-  
35 NH3CHO+ Formamide, N-Protonated nh3cho+  
36 H2OH2CO water formaldehyde dimer h2oh2co  
37 CH3OHH2O methanol water dimer ch3ohh2o  
38 H2OCH3OH water methanol dimer h2och3oh  
39 CH2BrI bromoiodomethane ch2bri  
40 CH2CHF+ fluoroethene cation ch2chf+  
41 CH3SiFH2 fluoromethylsilane ch3sifh2  
42 B(CH3)3 trimethylborane bme3  
43 SiH(CH3)3 trimethylsilane trimsi  
44 C3H7N Azetidine azet  
45 Li2O2 dilithium dioxide li2o2  
46 C2H2CO cyclopropenone c2h2co  
47 HCCCHO 2-propynal hcccho  
48 C2H2O2+ Ethanedial cation c2h2o2+  
49 H2CS3 thiocarbonic acid h2cs3  
50 C2H3NO Nitrosoethylene c2h3no  
51 C3H4O 2-Propyn-1-ol c107197  
52 C3H4O Methylketene c6004440  
53 NH2CONH2+ Urea cation urea+  
54 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
55 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
56 HCOOHH2O Formic acid water dimer hcoohh2o  
57 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
58 CH3COHCH3+ acetone, protonated acetoneh+  
59 H2OCH3OCH3 water dimethylether dimer h2och3och3  
60 Na2F2 Sodium Fluoride Dimer na2f2  
61 AlBr3 Aluminum Bromide albr3  
62 ClO3 Chlorine trioxide clo3  
63 BrO3- Bromate anion bro3-  
64 AsBr3 Arsenic tribromide asbr3  
65 CHCl2I dichloroiodomethane chcl2i  
66 CHI3 Iodoform chi3  
67 C2H2Br2 1,1-dibromoethene c2h2br2  
68 CH2FCHO Fluoroacetaldehyde ch2fcho  
69 CH2CFCH3 2-fluoropropene 2fpro  
70 C3H9O+ trimethyl oxonium cation c3h9o+  
71 C5H6 1-Buten-3-yne, 2-methyl- c78808  
72 C5H6 3-Penten-1-yne, (E)- c2004695  
73 C5H6 3-Penten-1-yne, (Z)- c1574409  
74 C5H6 Cyclopropylacetylene c6746947  
75 C5H7 1,3-pentadienyl radical pdyl  
76 C5H8 1,2-Butadiene, 3-methyl- c598254  
77 C5H8 1,2-Pentadiene c591957  
78 C5H8 1,3-Butadiene, 2-methyl- c78795  
79 C5H8 1,3-Pentadiene, (E)- c2004708  
80 C5H8 2,3-Pentadiene c591968  
81 CH3CCCH2CH3 2-Pentyne 2pentyne  
82 C5H10 1-Butene, 2-methyl- c563462  
83 C5H10 2-Pentene, (E)- c646048  
84 C5H10 2-Pentene, (Z)- c627203  
85 C5H10 Cyclopentane c287923  
86 C5H11 2-Methylbut-2-yl radical c4348350  
87 C5H12 Butane, 2-methyl- buta2  
88 C5H12 Pentane pentane  
89 C5H12 Propane, 2,2-dimethyl- neopentane  
90 C2H3N3 1H-1,2,4-Triazole c288880  
91 C3H4N2 1H-Pyrazole 1hpyraz  
92 C4H5N (E)-2-Butenenitrile c627269  
93 C4H5N (Z)-2-Butenenitrile c1190767  
94 C4H5N 2H-pyrrole pyrrole2  
95 C4H5N 3H-pyrrole pyrrole3  
96 C4H5N Cyclopropanecarbonitrile c5500210  
97 CH2CHCH2CN Allylcyanide ch2chch2cn  
98 C3H6N2 3-Aminopropionitrile c151188  
99 C5H8 Spiropentane c157404  
100 C4H9N Cyclobutylamine cbam  
101 C3H10N2 1,2-Diaminopropane diampr12  
102 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
103 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
104 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
105 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
106 H2SO4 Sulfuric acid h2so4  
107 CH3C(O)OO acetyl peroxy radical ch3coo2  
108 CH3NO3 Methyl nitrate ch3no3  
109 C4H4O+ Furan cation furan+  
110 C4H4S Thiophene furans  
111 C3H4O2 β–Propiolactone beta  
112 C3H4O2 2-Propenoic acid propenoic2  
113 CH2CHCONH2 Acrylamide c79061  
114 CH5N3S Hydrazinecarbothioamide c79196  
115 C4H6O Furan, 2,3-dihydro- furan23h  
116 CHOCHCHCH3 2-Butenal butenal2  
117 C4H6S Thiophene, 2,3-dihydro- thiop23h  
118 C2H6N2O Urea, methyl- c598505  
119 C3H7NO Propanamide propanam  
120 C2H3OC2H5 Ethene, ethoxy- c109922  
121 C4H8O Furan, tetrahydro- thf  
122 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
123 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
124 CHOCH2CH2CH3 Butanal butanal  
125 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
126 C3H8O2 Methane, dimethoxy- c109875  
127 C3H8O2 Propylene glycol c57556  
128 C3H8S2 1,3-Propanedithiol c109808  
129 C4H10O 2-Butanol, (.+/-.)- butanol2  
130 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
131 C4H10O Propane, 2-methoxy- c598538  
132 C4H10O+ 1-Butanol cation butanol1+  
133 C2H5SC2H5 Diethyl sulfide etset  
134 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
135 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
136 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
137 FNO3 Fluorine nitrate fno3  
138 ClFO3 Perchloryl fluoride clfo3  
139 SO2Cl2 Sulfuryl chloride so2cl2  
140 F3NO Nitrogen trifluoride oxide f3no  
141 F3PO Phosphoryl fluoride pf3o  
142 Cl3PO Phosphoryl chloride pcl3o  
143 CF4 Carbon tetrafluoride cf4  
144 SiF4 Silicon tetrafluoride sif4  
145 CFCl3 Trichloromonofluoromethane cfcl3  
146 CCl4+ Carbon tetrachloride cation ccl4+  
147 SiCl4 Silane, tetrachloro- sicl4  
148 CF3I trifluoroiodomethane cf3i  
149 CBr3I tribromoiododmethane cbr3i  
150 CHClCCl2 Trichloroethylene chclccl2  
151 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
152 HSO3F Fluorosulfonic acid hso3f  
153 CHClCCHCl 1,3-dichloroallene chclcchcl  
154 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
155 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
156 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
157 NH3BCl3 Amminetrichloroboron nh3bcl3  
158 C3H5ClO Oxirane, (chloromethyl)- c106898  
159 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
160 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
161 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
162 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
163 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
164 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
165 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
166 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
167 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
168 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
169 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
170 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
171 C4H9F 1-fluorobutane butaf1  
172 CH3CHFCH2CH3 2-fluorobutane butaf2  
173 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
174 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
175 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
176 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
177 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
178 C6H6 2,4-Hexadiyne hexadiyne  
179 C6H6 3,4-Dimethylenecyclobutene cb34m  
180 C6H6+ Benzene cation c6h6+  
181 C6H8 (E)-hexa-1,3,5-triene c821078  
182 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
183 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
184 C6H8 1,3-Cyclohexadiene cyhexadiene13  
185 C6H8 3-Methylenecyclopentene c930267  
186 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
187 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
188 C6H10 1,3-Hexadiene, (E)- hexdi13e  
189 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
190 C6H10 1,4-Hexadiene, (E)- hexdi14t  
191 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
192 C6H10 1-Butyne, 3,3-dimethyl- c917920  
193 C6H10 1-Hexyne hexyne1  
194 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
195 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
196 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
197 C6H10 2-Hexyne c764352  
198 C6H10 Cyclopentene, 1-methyl- c693890  
199 C6H10 Cyclopentene, 3-methyl- c1120623  
200 C6H10 Cyclopentene, 4-methyl- c1759815  
201 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
202 C6H12 (E)-3-methylpent-2-ene c616126  
203 C6H12 (Z)-3-methylpent-2-ene c922623  
204 C6H12 2,3-dimethyl-but-2-ene tmeet  
205 C6H12 3-methylenepentane c760214  
206 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
207 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
208 C6H12 Cyclopentane, methyl- c96377  
209 C6H12 Ethylcyclobutane c4806615  
210 C6H14 Butane, 2,2-dimethyl- buta22  
211 C6H14 Hexane hexane  
212 C6H14 Pentane, 2-methyl- penta2  
213 C6H14 Pentane, 3-methyl- penta3  
214 C4N2 2-Butynedinitrile c4n2  
215 C3H3N3 1,3,5-Triazine triazine135  
216 CH3N5 5-Aminotetrazole c4418615  
217 C4H4N2 1,3-Diazine diazine13  
218 C4H4N2 Pyridazine pyridazine  
219 C4H4N2 Succinonitrile c110612  
220 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
221 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
222 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
223 C5H5N E-2,4-pentadienenitrile bdcn  
224 C5H5N Pyridine pyridine  
225 C4H6N2 1H-Imidazole, 2-methyl- c693981  
226 C5H7N (E)-2-Pentenenitrile c26294984  
227 C5H7N (E)-3-Pentenenitrile c16529661  
228 C5H7N (Z)-2-Pentenenitrile c25899507  
229 C5H7N 1H-Pyrrole, 1-methyl- c96548  
230 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
231 C5H9N Butanenitrile, 2-methyl- c18936179  
232 C5H9N Pentanenitrile c110598  
233 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
234 C5H11N Cyclopentanamine cypentam  
235 C4H12N2 1,2-Butanediamine c4426486  
236 C4H12N2 2-Methyl-1,2-propanediamine c811938  
237 Li2CO3 Lithium Carbonate li2co3  
238 N2O4 Dinitrogen tetroxide n2o4  
239 C4H4O2 2(5H)-Furanone furanone  
240 C4H4O2 2-Oxetanone, 4-methylene- c674828  
241 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
242 C3H4S3 1,3-Dithiolane-2-thione c822388  
243 C4H5NO 3-Methylisoxazole isox3m  
244 C4H5NO Isoxazole, 5-methyl- c5765446  
245 C4H5NS 4-Methylthiazole c693958  
246 C5H6S Thiophene, 2-methyl- c554143  
247 C5H6S Thiophene, 3-methyl- c616444  
248 C4H6O2 2-Propenoic acid, methyl ester c96333  
249 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
250 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
251 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
252 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
253 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
254 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
255 CH6N4S Carbonothioic dihydrazide thiacarb  
256 C2H6N2O2 Dimethylnitroamine c4164287  
257 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
258 C2H6O3S Sulfurous acid, dimethyl ester c616422  
259 C4H7NO Methacrylamide c79390  
260 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
261 HCONH2CN2H4 formamide aminomethanimine dimer d13  
262 CH3CH(CH3)ONO Isopropyl nitrite c541424  
263 NH2COOC2H5 Urethane urethane  
264 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
265 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
266 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
267 NH2CONHC2H5 Urea, ethyl- c625525  
268 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
269 C4H8O2 1,4-Dioxane dioxan14  
270 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
271 C4H8OS s-Ethyl thioacetate c625605  
272 C3H8O3 1,2,3-Propanetriol glycerin  
273 C3H8O2S (Methylsulfonyl)ethane c594434  
274 C4H9NO Butanamide c541355  
275 C4H9NO Propanamide, 2-methyl- c563837  
276 C5H10O 2-Butanone, 3-methyl- c563804  
277 C5H10O 2H-Pyran, tetrahydro- c142687  
278 C5H10O 2-Pentanone mpk  
279 C5H10O Cyclopentanol c96413  
280 C5H10O Oxetane, 3,3-dimethyl- c6921353  
281 C5H10S 3-Ethylthio-1-propene c5296628  
282 C5H10S Cyclopentanethiol c1679078  
283 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
284 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
285 C4H10O2 1,1-Dimethoxyethane c534156  
286 C4H10O2 1,3-Butanediol budiol13  
287 C4H10O2 1,4-Butanediol budiol14  
288 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
289 C4H10OS Diethyl sulfoxide c70291  
290 C4H10S2 1,4-Butanedithiol budisl14  
291 C4H11NO Diethylhydroxylamine c3710847  
292 C5H12O 1-Butanol, 2-methyl- c137326  
293 C5H12O 1-Butanol, 3-methyl- c123513  
294 C5H12O 1-Pentanol pentanol1  
295 C5H12O 2-Butanol, 3-methyl- c598754  
296 C5H12O 2-Pentanol peol2  
297 C5H12O Butane, 1-methoxy- meobu  
298 C5H12O Propane, 1-ethoxy- proet  
299 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
300 C5H12S 1-Butanethiol, 2-methyl- c1878188  
301 C5H12S 1-Butanethiol, 3-methyl- c541311  
302 C5H12S 1-Pentanethiol c110667  
303 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
304 C5H12S 2-Butanethiol, 2-methyl- c1679090  
305 C5H12S 2-Butanethiol, 3-methyl- c2084186  
306 C5H12S Butane, 1-(methylthio)- c628295  
307 C5H12S Ethyl propyl sulfide c4110503  
308 C5H12S Propane, 2-(ethylthio)- c5145993  
309 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
310 CF3CN Acetonitrile, trifluoro- cf3cn  
311 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
312 B2F4 Diboron tetrafluoride b2f4  
313 C2F4 Tetrafluoroethylene c2f4  
314 C2F4+ Tetrafluoroethylene cation c2f4+  
315 C2FCl3 fluorotrichloroethene c2fcl3  
316 C2Cl4 Tetrachloroethylene c2cl4  
317 PCl5 Phosphorus pentachloride pcl5  
318 SbCl5 Antimony pentachloride sbcl5  
319 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
320 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
321 C4H8Cl2 1,4-Dichlorobutane c110565  
322 C4H8Cl2 Butane, 1,2-dichloro- c616217  
323 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
324 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
325 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
326 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
327 C5H11Cl Pentane, 1-chloro- pencl1  
328 C7H8 cycloheptatriene cht  
329 C7H8 Quadricyclane qucy  
330 C6H7N 2-Methylpyridine mp  
331 N2O5 Dinitrogen pentoxide n2o5  
332 C5H5NO 2(1H)-Pyridinone c72762006  
333 C5H5NO 2(3H)-Pyridinone c9000048  
334 C5H5NO 2(5H)-Pyridinone c9000037  
335 C5H5NO 2-Pyridinol c109104  
336 C5H5NO 3(2H)-Pyridinone c9000004  
337 C5H5NO 3(4H)-Pyridinone c9000026  
338 C5H5NO 3(6H)-Pyridinone c9000015  
339 C5H5NO 3-Pyridinol c109002  
340 C5H5NO 4(1H)-Pryidinone c9000060  
341 C5H5NO 4(3H)-Pryidinone c9000059  
342 C5H5NO 4-Pyridinol c626642  
343 C6H5OH phenol phenol  
344 C6H6O 2,4-Cyclohexadienone c24599573  
345 C6H5SH Benzenethiol phsh  
346 C4H8O2S Sulfolane sulfolane  
347 CH(C2H3)3 trivinyl methane tvm  
348 C6H12O hexanal c6h12o  
349 CF3COCl trifluoroacetyl chloride cf3cocl  
350 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
351 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
352 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
353 CCl3CHCl2 pentachloroethane ccl3chcl2  
354 CH3C6H4CH3 meta-xylene mxylene  
355 CH3C6H4CH3 paraxylene pxylene  
356 C8H18 Octane c8h18  
357 C4O4-- squarate dianion c4o4--  
358 C4H4N2O2 Uracil uracil  
359 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
360 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
361 IF7 Iodine heptafluoride if7  
362 C6H4F2 metadifluorobenzene mdfb  
363 Fe(CO)5 Iron pentacarbonyl ipc  
364 Fe(C5H5)2 ferrocene fecp2  
365 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
366 C12H8 Acenaphthylene acenaph  
367 C14H10 Phenanthrene phenanthrene  
368 C18H12 Tetracene tetracene  
369 C24H12 Coronene coronene