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List of which calculations are completed at MP2 /Def2TZVPP

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 D- Deuterium atom anion 2SKh
3 D+ Deuterium atom cation  Kh
4 H Hydrogen atom 1SKh
5 H- Hydrogen atom anion 2SKh
6 H+ Hydrogen atom cation  Kh
7 D2 Deuterium diatomic 1ΣgD∞h
8 H2 Hydrogen diatomic 1ΣgD∞h
9 H2- hydrogen diatomic anion 2Σu+D∞h
10 H2+ Hydrogen cation 2Σg+D∞h
11 HD Deuterium hydride 1ΣgD∞h
12 H3+ hydrogen trimer cation 1A1'D3h
13 He Helium atom 1SKh
14 He Helium atom   
15 He- Helium atom anion 2SKh
16 He+ Helium atom cation 2SKh
17 HeH Helium hydride 2ΣC∞v
18 HeH+ Helium hydride cation 1ΣC∞v
19 He2+ helium diatomic cation 2ΣuD∞h
20 Li Lithium atom 2SKh
21 Li- Lithium atom anion 1SKh
22 Li+ Lithium atom cation 1SKh
23 Na Sodium atom 2SKh
24 Na- Sodium atom anion 1SKh
25 Na+ Sodium atom cation 1SKh
26 K Potassium atom 2SKh
27 K- Potassium atom anion 1SKh
28 K+ Potassium atom cation 1SKh
29 Cu Copper atom 2SKh
30 Cu- Copper atom anion 1SKh
31 Cu+ Copper atom cation 1SKh
32 LiH Lithium Hydride 1ΣC∞v
33 LiH- lithium hydride anion 2ΣC∞v
34 LiH+ lithium hydride cation 2ΣC∞v
35 NaH sodium hydride 1ΣC∞v
36 NaH- sodium hydride anion 2ΣC∞v
37 NaH+ sodium hydride cation 2ΣC∞v
38 KH Potassium hydride 1ΣC∞v
39 KH+ Potassium hydrogen cation 2ΣC∞v
40 CuH Copper monohydride 1ΣC∞v
41 Be Beryllium atom 1SKh
42 Be- Beryllium atom anion 2PKh
43 Be+ Beryllium atom cation 2SKh
44 Mg Magnesium atom 1SKh
45 Mg- Magnesium atom anion 2PKh
46 Mg+ Magnesium atom cation 2SKh
47 Ca Calcium atom 1SKh
48 Ca- Calcium atom anion 2DKh
49 Ca+ Calcium atom cation 2SKh
50 Zn Zinc atom 1SKh
51 Zn- Zinc atom anion 2PKh
52 Zn+ Zinc atom cation 2SKh
53 BeH beryllium monohydride 2ΣC∞v
54 BeH- berylium monohydride anion 1ΣC∞v
55 BeH+ beryllium monohydride cation 1ΣC∞v
56 MgH magnesium monohydride 2ΣC∞v
57 MgH- magnesium monohydride anion 1ΣC∞v
58 MgH+ magnesium monohydride cation 1ΣC∞v
59 CaH Calcium monohydride 2ΣC∞v
60 CaH+ Calcium monohydride cation 2ΣC∞v
61 TiH Titanium monohydride 4ΦC∞v
62 ZnH Zinc monohydride 2ΣC∞v
63 ZnH+ Zinc, protonated   
64 BeH2 beryllium dihydride 1ΣgD∞h
65 BeH2+ Beryllium dihydride cation 2ΣC∞v
66 BeH2+ Beryllium dihydride cation 2ΣuD∞h
67 BeH2+ Beryllium dihydride cation   
68 MgH2 magnesium dihydride 1ΣgD∞h
69 CaH2 Calcium Hydride 1ΣgD∞h
70 CaH2 Calcium Hydride 1A1C2v
71 ZnH2 Zinc hydride 1ΣgD∞h
72 ZnH2 Zinc hydride 1A1C2v
73 B Boron atom 2PKh
74 B Boron atom 4PKh
75 B- Boron atom anion 3PKh
76 B- Boron atom anion 1DKh
77 B+ Boron atom cation 1SKh
78 Al Aluminum atom 2PKh
79 Al- Aluminum atom anion 3PKh
80 Al- Aluminum atom anion 1DKh
81 Al+ Aluminum atom cation 1SKh
82 Sc Scandium atom 2DKh
83 Sc Scandium atom 4FKh
84 Sc+ Scandium cation 3DKh
85 Ga Gallium atom 2P 
86 Ga- Gallium atom anion 3POh
87 Ga+ Gallium atom cation 1S 
88 BH Boron monohydride 1ΣC∞v
89 BH- boron monohydride anion 2ΠC∞v
90 BH- boron monohydride anion 4ΣC∞v
91 BH+ boron monohydride cation 2ΣC∞v
92 AlH aluminum monohydride 1ΣC∞v
93 AlH- aluminum monohydride anion 2ΠC∞v
94 AlH+ aluminum monohydride cation 2ΣC∞v
95 ScH Scandium monohydride 1ΣC∞v
96 ScH+ Scandium monohydride cation 2ΣC∞v
97 GaH Gallium monohydride 1ΣC∞v
98 GaH+ Gallium monohydride cation 2ΣC∞v
99 BH2 boron dihydride 2A1C2v
100 BH2- boron dihydride anion 3B1C2v
101 BH2- boron dihydride anion 1A1C2v
102 BH2+ Boron dihydride cation 1ΣgD∞h
103 AlH2 aluminum dihydride 2A1C2v
104 AlH2- aluminum dihydride anion 1A1C2v
105 AlH2+ aluminum dihydride cation 1ΣgD∞h
106 BH3 boron trihydride 1A1'D3h
107 BH3- boron trihydride anion 2A2"D3h
108 BH3- boron trihydride anion 2A1C3v
109 BH3+ boron trihydride cation 2E'D3h
110 BH3+ boron trihydride cation 2B2C2v
111 BH3+ boron trihydride cation  C2v
112 AlH3 aluminum trihydride 1A1'D3h
113 AlH3- aluminum trihydride anion 2A2"D3h
114 AlH3- aluminum trihydride anion  C3v
115 AlH3+ aluminum trihydride cation 2ED3h
116 AlH3+ aluminum trihydride cation 2A1C2v
117 ScH3 Scandium trihydride 1A1'D3h
118 GaH3 Gallium trihydride 1A1'D3h
119 BH4 borohydride 2B2C2v
120 BH4 borohydride 2B2D2d
121 BH4- borohydride anion 1A1Td
122 AlH4- Aluminum tetrahydride anion 1A1Td
123 C Carbon atom 3P0Kh
124 C Carbon atom 3P1Kh
125 C- Carbon atom anion 4SKh
126 C- Carbon atom anion 2DKh
127 C+ Carbon atom cation 2PKh
128 Si Silicon atom 3PKh
129 Si Silicon atom 1SKh
130 Si- Silicon atom anion 4SKh
131 Si+ Silicon atom cation 2PKh
132 Ti Titanium atom 3FKh
133 Ti- Titanium atom anion 4FKh
134 Ti+ Titanium atom cation 2DKh
135 Ge Germanium atom 3PKh
136 Ge- Germanium anion 4SKh
137 Ge+ Germanium cation 2PKh
138 Sn Tin atom   
139 Sn+ Tin cation   
140 CH Methylidyne 2Π1/2C∞v
141 CH Methylidyne 4Σ-C∞v
142 CH- methylidyne anion 3ΣC∞v
143 CH+ Methylidyne cation 1ΣC∞v
144 SiH Silylidyne 2ΠC∞v
145 SiH- silicon monohydride anion 3ΣC∞v
146 SiH+ silicon monohydride cation 1ΣC∞v
147 GeH germylidene 2ΠC∞v
148 GeH+ Germaniun monohyrdide cation 1ΣC∞v
149 CH2 Methylene 3B1C2v
150 CH2 Methylene 3ΣGD∞h
151 CH2 Methylene 1A1C2v
152 CH2- methylene anion 2B1C2v
153 CH2+ methylene cation 2A1C2v
154 CH2+ methylene cation 2ΠD∞h
155 SiH2 silicon dihydride 1A1C2v
156 SiH2 silicon dihydride 3B1C2v
157 SiH2- silicon dihydride anion 2B1C2v
158 SiH2+ silicon dihydride cation 2A1C2v
159 GeH2 germylene 1A1C2v
160 GeH2- germylene anion 2B1C2v
161 CH3 Methyl radical 2A1D3h
162 CH3- methyl anion 1A1C3v
163 CH3+ methyl cation 1A1'D3h
164 SiH3 Silyl radical 2A1C3v
165 SiH3- Silyl anion 1A1C3v
166 SiH3+ Silyl cation 1A1'D3h
167 GeH3 Germyl radical 2A1C3v
168 GeH3+ germyl cation 1A1'D3h
169 CD4 methane-d4 1A1Td
170 CH2D2 methane-d2 1A1C2v
171 CH3D methane-d 1A1C3v
172 CH4 Methane 1A1Td
173 CH4- Methane anion 2A1Td
174 CH4+ Methane cation 2B1C2v
175 CH4+ Methane cation 2T2Td
176 CH4+ Methane cation 2B2D2d
177 CHD3 methane-d3 1A1C3v
178 SiH2D2 silane-d2   
179 SiH4 Silane 1A1Td
180 SiH4+ Silane cation 2B1C2v
181 GeH4 Germane 1A1Td
182 SnH4 Stannane   
183 SiH5+ Silane, protonated   
184 N Nitrogen atom 4SKh
185 N Nitrogen atom 2DKh
186 N- Nitrogen atom anion 3SKh
187 N+ Nitrogen atom cation 3PKh
188 P Phosphorus atom 4SKh
189 P- Phosphorus atom anion 3PKh
190 P+ Phosphorus atom cation 3PKh
191 V Vanadium atom 4FKh
192 V+ Vanadium atom cation 5DKh
193 As Arsenic atomic 4SKh
194 As- Arsenic anion 3PKh
195 As+ Arsenic cation 3PKh
196 Sb Antimony atom   
197 NH Imidogen 3Σ-C∞v
198 NH Imidogen 1Σ+C∞v
199 NH- Imidogen anion 2ΠC∞v
200 NH+ imidogen cation 2ΠC∞v
201 PH phosphorus monohydride 3Σ-C∞v
202 PH phosphorus monohydride 1ΔC∞v
203 PH phosphorus monohydride 1Σ+C∞v
204 PH- phosphorus monohydride anion 2ΠC∞v
205 PH+ phosphorus monohydride cation 2ΠC∞v
206 AsH Arsenic monohydride 3ΣC∞v
207 AsH Arsenic monohydride 1ΣC∞v
208 AsH+ Arsenic monohydride cation 2ΠC∞v
209 SbH Antimony monohydride   
210 ND2 Amidogen-d2 2B1C2v
211 NH2 Amino radical 2B1C2v
212 NH2- amino anion 1A1C2v
213 NH2+ Amino cation 3B1C2v
214 NH2+ Amino cation 1A1C2v
215 PH2 Phosphino radical 2B1C2v
216 PH2- Phosphino anion 1A1C2v
217 PH2+ Phosphino cation 1A1C2v
218 AsH2 Arsenic dihydride 2A1C2v
219 AsH2+ Arsenic dihydride cation 1A1C2v
220 ND3 Ammonia-d3 1A1C3v
221 NH3 Ammonia 1A1C3v
222 NH3- Ammonia anion 2A1C3v
223 NH3+ ammonia cation 2A2"D3h
224 PH3 Phosphine 1A1C3v
225 PH3+ Phosphine cation 2A1C3v
226 AsH3 Arsine 1A1C3v
227 AsH3+ Arsine cation 2A1C3v
228 SbH3 Stibine   
229 AsH4+ Arsonium   
230 NH4 Ammonium radical   
231 NH4+ ammonium cation 1A1Td
232 PH4 Phosphoranyl radical   
233 PH4+ phosphonium cation   
234 O Oxygen atom 3SKh
235 O- Oxygen atom anion 2PKh
236 O+ Oxygen atom cation 4SKh
237 S Sulfur atom 3PKh
238 S Sulfur atom   
239 S- Sulfur atom anion 2PKh
240 S+ Sulfur atom cation 4SKh
241 Se Selenium atom 3PKh
242 Se- Selenium atom anion 2PKh
243 Se+ Selenium atom cation 4SKh
244 Te Tellurium atom   
245 Te+ Tellurium atom cation   
246 DO Hydroxyl-d 2ΠC∞v
247 OH Hydroxyl radical 2ΠC∞v
248 OH- hydroxide anion 1ΣC∞v
249 OH+ hydoxyl cation 3ΣC∞v
250 OH+ hydoxyl cation 3ΠC∞v
251 OH+ hydoxyl cation 1ΣC∞v
252 DS Mercapto-d 2ΠC∞v
253 HS Mercapto radical 2ΠC∞v
254 HS- mercapto anion 1ΣC∞v
255 HS+ sulfur monohydride cation 3ΣC∞v
256 HS+ sulfur monohydride cation 1ΠC∞v
257 HSe Selenium monohydride 2ΠC∞v
258 HSe- selenium monohydride anion 1ΣC∞v
259 HSe+ selenium monohydride cation 3ΣC∞v
260 HSe+ selenium monohydride cation 1ΣC∞v
261 TeH Telluryl radical   
262 D2O Deuterium oxide 1A1C2v
263 H2O Water 1A1C2v
264 H2O- water anion 2A1C2v
265 H2O- water anion 2A'Cs
266 H2O+ water cation 2B1C2v
267 HDO Water-d1 1A1C2v
268 D2S Hydrogen sulfide-d2 1A1C2v
269 H2S Hydrogen sulfide 1A1C2v
270 H2S- Hydrogen sulfide anion 2B2C2v
271 H2S- Hydrogen sulfide anion 2A'Cs
272 H2S+ Hydrogen sulfide cation 2B1C2v
273 H2Se Hydrogen selenide 1A1C2v
274 H2Se+ Hydrogen selenide cation 2B1C2v
275 H2Te Hydrogen Telluride   
276 H3O+ hydronium cation 1A1C3v
277 H3S+ Sulfonium cation 1A1C3v
278 H3Se+ Hydrogen Selenide, protonated 1A1C3v
279 F Fluorine atom 2PKh
280 F- Fluorine atom anion 1SKh
281 F+ Fluorine atom cation 3SKh
282 Cl Chlorine atom 2PKh
283 Cl- Chlorine atom anion 1SKh
284 Cl- Chlorine atom anion  Kh
285 Cl+ Chlorine atom cation 3PKh
286 Cl+ Chlorine atom cation 1DKh
287 Br Bromine atom 2PKh
288 Br- Bromine atom anion 1SKh
289 Br+ Bromine atom cation 3PKh
290 I Iodine atom 2PKh
291 I- Iodine atom anion 1SKh
292 I+ Iodine atom cation 3PKh
293 DF Hydrofluoric acid-d 1ΣC∞v
294 HF Hydrogen fluoride 1ΣC∞v
295 HF- hydrogen fluoride anion 2ΣC∞v
296 HF+ hydrogen fluoride cation 2ΠC∞v
297 DCl Hydrochloric acid-d 1ΣC∞v
298 HCl Hydrogen chloride 1ΣC∞v
299 HCl- hydrogen chloride anion 2ΣC∞v
300 HCl+ hydrogen chloride cation 2ΠC∞v
301 HBr hydrogen bromide 1ΣC∞v
302 HBr- hydrogen bromide anion 2ΣC∞v
303 HBr+ hydrogen bromide cation 2ΠC∞v
304 HI Hydrogen iodide 1ΣC∞v
305 HI+ Hydrogen iodide cation   
306 H2F+ dihydrogen fluoride cation 1A1C2v
307 H2Cl+ dihydrogen monochloride cation 1A1C2v
308 H2Br+ protonated hydrogen bromide 2A1C2v
309 H2I+ Iodonium   
310 Ne Neon atom 1SKh
311 Ne Neon atom   
312 Ne- Neon atom anion 2SKh
313 Ne+ Neon atom cation 2PKh
314 Ar Argon atom 1SKh
315 Ar- Argon atom anion 2SKh
316 Ar+ Argon atom cation 2PKh
317 Fe Iron atom 5DKh
318 Kr Krypton atom 1SKh
319 Kr+ Krypton cation 2PKh
320 Xe Xenon atom 1SKh
321 HeLi+ Helium Lithium cation   
322 NeH neon hydrogen 2ΣC∞v
323 NeH+ neon hydrogen cation 1ΣC∞v
324 ArH+ Argon hydride cation 1ΣC∞v
325 KrH+ Protonated Krypton 1ΣC∞v
326 XeH+ Xenon, protonated 1ΣC∞v
327 H2Ar H2 Ar dimer 1ΣC∞v
328 Li2 Lithium diatomic 1ΣgD∞v
329 Li2 Lithium diatomic 3ΣuD∞v
330 Li2- lithium diatomic anion 2ΣuD∞h
331 Li2+ lithium diatomic cation 2ΣgD∞h
332 NaLi lithium sodium 1ΣC∞v
333 NaLi- lithium sodium anion 2ΣC∞v
334 NaLi+ lithium sodium cation 2ΣC∞v
335 LiK Lithium Potassium 1ΣC∞v
336 Na2 Sodium diatomic 1ΣgD∞h
337 Na2- sodium diatomic anion 2ΣuD∞h
338 Na2+ sodium diatomic cation 2ΣgD∞h
339 NaK Sodium Potassium 1ΣC∞v
340 K2 Potassium diatomic 1ΣgD∞h
341 Cu2 Copper diatomic 1ΣgD∞h
342 LiBe Lithium Beryllium 2ΣC∞v
343 LiMg Lithium magnesium 2ΣC∞v
344 NaBe Sodium Beryllium 2ΣC∞v
345 NaMg Sodium Magnesium 2ΣC∞v
346 Be2 Beryllium diatomic 1ΣgD∞h
347 Be2 Beryllium diatomic 3ΠgD∞h
348 Be2- Beryllium diatomic anion 2ΠuD∞h
349 Be2+ Beryllium diatomic cation 2ΣuD∞h
350 BeMg Beryllium Magnesium 1ΣC∞v
351 Mg2 Magnesium diatomic 1ΣgD∞h
352 Mg2- magnesium diatomic anion 2ΠUD∞h
353 Mg2+ magnesium diatomic cation 2ΣuD∞h
354 Ca2 Calcium diatomic 1ΣGD∞h
355 LiB Lithium boride 3ΠC∞v
356 LiAl Lithium Aluminum   
357 NaAl Sodium aluminum 1ΣC∞v
358 BeB Beryllium monoboride 2ΠC∞v
359 B2 Boron diatomic 3ΣgD∞h
360 B2 Boron diatomic 1ΣgD∞h
361 B2 Boron diatomic 5ΣuD∞h
362 B2- Boron diatomic anion 4ΣgD∞h
363 B2+ Boron diatomic cation 2ΠD∞h
364 BAl Boron Aluminum 3ΣC∞v
365 Al2 Aluminum diatomic 3ΣgD∞h
366 Al2 Aluminum diatomic 1ΣgD∞h
367 Al2 Aluminum diatomic 5ΣuD∞h
368 Al2- aluminum diatomic anion 4ΣgD∞h
369 Al2+ aluminum diatomic cation 2ΣgD∞h
370 BGa Boron Gallium 3ΣC∞v
371 AlGa Aluminum Gallium 3ΣC∞v
372 AlGa Aluminum Gallium 1ΣC∞v
373 Ga2 Gallium diatomic 3Piu 
374 HBBH Diborane(2) 3ΣGD∞h
375 LiBH4 Lithium borohydride 1A1C3v
376 B2H4 Diborane(4) D2d 1A1D2d
377 HBHHBH Diborane(4) C2V 1A1C2v
378 B2H6 Diborane 1AgD2h
379 B2H6+ Diborane cation   
380 Al2H6 dialane 1AGD2h
381 Ga2H6 digallane 1AGD2h
382 LiC Lithium Carbide 4ΣC∞v
383 BeC Beryllium Carbide 3Σ-C∞v
384 CaC Calcium monocarbide   
385 BC boron monocarbide 4Σ-C∞v
386 BC boron monocarbide 2ΠC∞v
387 BC- boron monocarbide anion 3ΠuC∞v
388 BC- boron monocarbide anion 1Σg+C∞v
389 BC+ boron monocarbide cation 3ΣC∞v
390 BC+ boron monocarbide cation 1ΣC∞v
391 AlC Aluminum carbide 4ΣC∞v
392 BSi Boron silicide 4ΣC∞v
393 BSi Boron silicide 2ΣC∞v
394 C2 Carbon diatomic 1Σg+D∞h
395 C2 Carbon diatomic 3ΠuD∞h
396 C2 Carbon diatomic 1Πu 
397 C2- carbon diatomic anion 2ΣgD∞h
398 C2+ carbon diatomic cation 4ΣgD∞h
399 C2+ carbon diatomic cation 2ΠD∞h
400 SiC silicon monocarbide 3ΣC∞v
401 SiC silicon monocarbide 1ΣC∞v
402 SiC- silicon monocarbide anion 2ΣgC∞v
403 SiC+ silicon monocarbide cation 2ΠC∞v
404 Si2 Silicon diatomic 3ΣgD∞h
405 Si2 Silicon diatomic 1ΣgD∞h
406 Si2- silcon diatomic anion 2ΣgD∞h
407 Si2+ silcon diatomic cation 2ΠD∞h
408 GeC Germanium monocarbide 1ΣC∞v
409 GeC Germanium monocarbide   
410 SiGe Silicon Germanium   
411 Ge2 Germanium diatomic 3ΣgD∞h
412 Ge2 Germanium diatomic 1ΣGD∞h
413 C2H Ethynyl radical 2ΣC∞v
414 C2H- Ethynyl anion 1ΣC∞v
415 C2H+ Ethynyl cation 3ΠC∞v
416 C2H+ Ethynyl cation 1A'Cs
417 C2H+ Ethynyl cation 1ΣC∞v
418 ZnCH2 Zinc methylene 3B1C2v
419 ZnCH2 Zinc methylene 1A1C2v
420 ZnCH2 Zinc methylene 1A'Cs
421 C2H2 Acetylene 1ΣgD∞h
422 C2H2+ acetylene cation 2ΠuD∞h
423 C2H2+ acetylene cation   
424 CCH2 vinylidene 1A1C2v
425 CCH2 vinylidene 3B2C2v
426 H2CC- vinylidene anion   
427 HCCH- acetylene anion   
428 HCCH- acetylene anion   
429 Si2H2 disilyne   
430 Si2H2 disilyne   
431 Si2H2 disilyne   
432 Si2H2 disilyne   
433 CH3Li methyl lithium 1A1C3v
434 CuCH3 monomethyl copper 1A1C3v
435 ZnCH3 Zinc monomethyl 2A1C3v
436 CH2BH methyleneborane 1A1C2v
437 C2H3 vinyl 2A'Cs
438 C2H3- vinyl anion 1A'Cs
439 C2H3+ vinyl cation 1A1C2V bridging H
440 C2H3+ vinyl cation 1A1C2V HCCH2
441 C2H4 Ethylene 1AgD2h
442 C2H4- Ethylene anion 2B2gD2h
443 C2H4- Ethylene anion 2AgC2h
444 C2H4+ Ethylene cation 2B3uD2h
445 C2H4+ Ethylene cation 2B3D2
446 CH3CH methylmethylene 3A"Cs
447 CH2SiH2 silaethylene 1A1C2v
448 Si2H4 Disilene   
449 Si2H4 Disilene   
450 Si2H4 Disilene   
451 CH3BH2 methylborane 1A'Cs
452 C2H5 Ethyl radical 2A'Cs
453 C2H5- Ethyl anion 1A'Cs
454 C2H5+ Ethyl cation 1A1C2v
455 C2H5+ Ethyl cation 1A'Cs
456 C2H6 Ethane 1A1gD3d
457 C2H6 Ethane 1A1'D3h
458 C2H6+ ethane cation 2BgC2h
459 C2H6+ ethane cation 2AgCi
460 C2H6+ ethane cation 2A1gD3d
461 CH3SiH3 methyl silane 1A1C3
462 Si2H6 disilane 1EuD3d
463 GeH3CH3 methyl germane 1A1C3v
464 C2H7+ Ethane, protonated 1AC2
465 C2H7+ Ethane, protonated 1A1gD3d
466 LiN Lithium Nitride 3ΣC∞v
467 LiN Lithium Nitride 1ΣC∞v
468 LiN+ Lithium Nitride cation 4ΣC∞v
469 LiN+ Lithium Nitride cation 2ΠC∞v
470 LiP Lithium monophosphide   
471 LiP Lithium monophosphide   
472 BeN Beryllium mononitride 4ΣC∞v
473 BeN Beryllium mononitride 2ΠC∞v
474 BeN- Beryllium mononitride anion 1ΣC∞v
475 BeN+ Beryllium mononitride cation 3ΣC∞v
476 BeN+ Beryllium mononitride cation 1ΣC∞v
477 MgN Magnesium Nitride   
478 MgN Magnesium Nitride   
479 BN- boron nitride anion 2ΣC∞v
480 AlN- aluminum mononitride anion 2ΣC∞v
481 AlN+ aluminum mononitride cation 2ΠC∞v
482 BP Boron monophosphide 3ΠC∞v
483 AlP Aluminum monophosphide 3ΣC∞v
484 AlP Aluminum monophosphide 3ΠC∞v
485 GaN Gallium mononitride 3ΠC∞v
486 GaN Gallium mononitride 1ΣC∞v
487 GaP Gallium monophosphide 3ΣC∞v
488 GaAs Gallium arsenide 3Π 
489 GaAs Gallium arsenide 1Σ 
490 BN boron nitride 3ΠC∞v
491 BN boron nitride 1ΣC∞v
492 BN+ boron nitride cation 2ΠC∞v
493 AlN Aluminum nitride 3ΠiC∞v
494 AlN Aluminum nitride 1ΣC∞v
495 CN Cyano radical 2ΣC∞v
496 CN- cyanide anion 1ΣC∞v
497 CN+ Cyano cation 1ΣC∞v
498 CP Carbon monophosphide 2ΣC∞v
499 CP- carbon monophosphide anion 1ΣC∞v
500 CP+ carbon monophosphide cation 3ΣC∞v
501 CP+ carbon monophosphide cation 1ΣC∞v
502 SiN Silicon nitride 2ΣC∞v
503 SiN- silicon mononitride anion 1ΣC∞v
504 SiN+ silicon mononitride cation 3ΠC∞v
505 SiP Silicon monophosphide 2ΠC∞v
506 SiP- Silicon monophosphide anion 1ΣC∞v
507 SiP+ Silicon monophosphide cation 3ΣC∞v
508 SiP+ Silicon monophosphide cation 1ΣC∞v
509 TiN Titanium mononitride 2ΣC∞v
510 N2 Nitrogen diatomic 1ΣgD∞h
511 N2 Nitrogen diatomic   
512 N2- nitrogen diatomic anion 2ΠgD∞h
513 N2+ diatomic nitrogen cation 2ΣgD∞h
514 PN Phosphorus mononitride 1ΣC∞v
515 PN- phosphorus nitride anion 2ΠC∞v
516 PN+ phosphorus nitride cation 2ΠC∞v
517 P2 Phosphorus diatomic 1ΣgD∞h
518 P2- phosphorus diatomic anion 2ΠgD∞h
519 P2+ phosphorus diatomic cation 2ΠUD∞h
520 AsN Arsenic mononitride 1ΣC∞v
521 AsP Arsenic monophosphide 1ΣC∞v
522 As2 Arsenic diatomic 1ΣgD∞h
523 HNB hydrogen nitrogen boron 2ΣC∞v
524 HNC hydrogen isocyanide 1ΣC∞v
525 HCN Hydrogen cyanide 1ΣC∞v
526 HCN- Hydrogen cyanide anion 2A'Cs
527 HCN+ hydrogen cyanide cation 2ΠC∞v
528 HNC+ hydrogen isocyanide cation   
529 HCP Phosphaethyne 1ΣC∞v
530 HCP+ Phosphaethyne cation   
531 NNH Dinitrogen monohydride 2A'Cs
532 NNH+ Dinitrogen monohydride cation 1ΣC∞v
533 HPO Hydrogen phosphorus oxide 1A'Cs
534 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
535 LiNH2 lithium amide   
536 HBNH Boranimine 1ΣC∞v
537 CNH2 Aminomethylidyne radical 2B2C2v
538 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
539 H2CN Dihydrogen cyanide radical 2B2C2v
540 H2CN+ hydrocyanonium cation 1A1C2v
541 HCNH methyleneazane 2A'CS cis
542 HCNH methyleneazane 2A'CS trans
543 HCNH+ N-protonated HCN 1ΣC∞v
544 H2NN Isodiazene   
545 N2H2 (E)-diazene 1AgC2h
546 N2H2 (Z)-Diazene 1A1C2v
547 N2H2+ trans-diazene cation 2AGC2h
548 CH2NH Methanimine 1A'Cs
549 CH2NH+ Methanimine cation   
550 CHNH2 aminomethylene   
551 CHNH2+ Aminocarbene cation   
552 CH2PH Phosphaethene 1A'Cs
553 BH2NH2 Boranamine   
554 CH2NH2+ methyleneamine cation 1A1C2v
555 N2H4 Hydrazine 1AC2
556 N2H4+ hydrazine cation 2AGC2h
557 P2H4 Diphosphine 1AC2
558 CH3NH2 methyl amine 1A'Cs
559 CH3NH2+ methyl amine cation 2A'Cs
560 CH3PH2 Methyl phosphine 1A'Cs
561 SiH3NH2 Silane, amino   
562 N2H5+ protonated hydrazine 1A'Cs
563 BH3PH3 borane phosphine   
564 BH3NH3 borane ammonia 1A1C3v
565 CH3NH3 methyl ammonium radical 2A1C3v
566 CH3NH3+ protonated methylamine 1A1C3v
567 CH3PH3+ methyl phosphine, protonated 1A1C3v
568 NH3NH3 Ammonia Dimer 1AgC2h
569 NH3NH3 Ammonia Dimer 1A'Cs
570 N2H7+ ammonia ammonium dimer   
571 LiO lithium oxide 2ΣC∞v
572 LiO- lithium oxide anion 1ΣC∞v
573 LiO- lithium oxide anion 3ΣC∞v
574 LiO+ lithium oxide cation 3ΣC∞v
575 LiO+ lithium oxide cation 1ΣC∞v
576 LiS Lithium monosulfide 2ΠC∞v
577 LiS+ Lithium sulfide cation 3ΣC∞v
578 NaO sodium monoxide 2ΣC∞v
579 NaO- sodium oxide anion 1ΣC∞v
580 NaO+ sodium oxide cation 3ΣC∞v
581 KO Potassium monoxide 2ΣC∞v
582 KO+ Potassium monoxide cation 3ΣC∞v
583 NaS Sodium sulfide 2ΠC∞v
584 CuO Copper Monoxide 2ΠC∞v
585 LiSe Lithium monoselenide   
586 BeO beryllium oxide 1ΣC∞v
587 BeO- Beryllium monoxide anion 2ΣC∞v
588 BeO+ Beryllium monoxide cation 2ΠC∞v
589 BeS beryllium sulfide 1ΣC∞v
590 MgO magnesium oxide 1Σ+C∞v
591 MgO- magnesium oxide anion 2ΣC∞v
592 MgO+ magnesium oxide cation 2ΠC∞v
593 CaO Calcium monoxide 1ΣC∞v
594 MgS magnesium sulfide 1ΣC∞v
595 MgS- magnesium sulfide anion 2ΣC∞v
596 MgS+ magnesium sulfide cation 2ΠC∞v
597 CaS Calcium sulfide 1ΣC∞v
598 ZnO zinc monoxide 1ΣC∞v
599 ZnS Zinc sulfide 1Σ+C∞v
600 ZnS Zinc sulfide 3ΠC∞v
601 BeS- Beryllium monosulfide anion 2ΣC∞v
602 BeS+ Beryllium monosulfide cation 2ΠC∞v
603 BO boron monoxide 2ΣC∞v
604 BO- boron monoxide anion 1ΣC∞v
605 AlO Aluminum monoxide 2ΣC∞v
606 AlO- Aluminum monoxide anion 1ΣC∞v
607 AlO+ aluminum monoxide cation 1ΣC∞v
608 BS boron sulfide 2ΣC∞v
609 BS- boron monosulfide anion 1ΣC∞v
610 BS+ boron monosulfide cation 1ΣC∞v
611 AlS Aluminum sulfide 2ΣC∞v
612 AlS- aluminum monosulfide anion 1ΣC∞v
613 AlS+ aluminum monosulfide cation 1ΣC∞v
614 ScO Scandium monoxide 2ΣC∞v
615 GaO Gallium monoxide 2ΣC∞v
616 GaS Gallium monosulfide   
617 BO+ boron monoxide cation 1ΣC∞v
618 CO Carbon monoxide 1ΣC∞v
619 CO Carbon monoxide 3ΠC∞v
620 CO- carbon monoxide anion 2ΠC∞v
621 CO+ carbon monoxide cation 2ΣC∞v
622 CS carbon monosulfide 1ΣC∞v
623 CS- carbon monosulfide anion 2ΠC∞v
624 CS+ carbon monosulfide cation 2ΣC∞v
625 SiO Silicon monoxide 1ΣC∞v
626 SiO- silicon monoxide anion 2ΠC∞v
627 SiO+ silicon monoxide cation 2ΣC∞v
628 SiS silicon monosulfide 1ΣC∞v
629 SiS- silicon monosulfide anion 2ΠC∞v
630 SiS+ silicon monosulfide cation 2ΣC∞v
631 TiO Titanium monoxide 3ΔC∞v
632 CSe Carbon monoselenide 1ΣC∞v
633 CSe- Carbon monoselenide anion 2ΠC∞v
634 CSe+ Carbon monoselenide cation 2ΣC∞v
635 GeO Germanium monoxide 1ΣC∞v
636 GeO+ Germanium monoxide cation 2ΣC∞v
637 GeS Germanium monosulfide 1ΣC∞v
638 SiSe Silicon Monoselenide   
639 SiSe+ Silicon Monoselenide cation   
640 GeSe Germanium monoselenide   
641 NO Nitric oxide 2ΠC∞v
642 NO- nitric oxide anion 3ΣC∞v
643 NO- nitric oxide anion 1ΔC∞v
644 NO+ nitric oxide cation 1ΣC∞v
645 NS Mononitrogen monosulfide 2ΠC∞v
646 NS- nitrogen sulfide anion 3ΣC∞v
647 NS- nitrogen sulfide anion 1ΣC∞v
648 NS+ nitrogen sulfide cation 1ΣC∞v
649 PO Phosphorus monoxide 2ΠC∞v
650 PO- phosphorus monoxide anion 3ΣC∞v
651 PO+ phosphorus monoxide cation 1ΣC∞v
652 PS phosphorus sulfide 2ΣC∞v
653 PS- phosphorus monosulfide anion 3ΣC∞v
654 PS- phosphorus monosulfide anion 1ΣC∞v
655 PS+ phosphorus monosulfide cation 1ΣC∞v
656 VO Vanadium monoxide 4Σ- 
657 AsO Arsenic monoxide 2ΠC∞v
658 NSe Nitrogen monoselenide 2ΠC∞v
659 AsS Arsenic monosulfide 2ΠC∞v
660 PSe Phosphorus monoselenide 2ΠC∞v
661 AsSe Arsenic monoselenide 2ΠC∞v
662 O2 Oxygen diatomic 3ΣgD∞h
663 O2 Oxygen diatomic 1ΔgD∞h
664 O2 Oxygen diatomic 1Σu-D∞h
665 O2- oxygen diatomic anion 2ΠD∞h
666 O2-- dioxygen dianion   
667 O2+ diatomic oxygen cation 2ΠgD∞h
668 SO Sulfur monoxide 3ΣC∞v
669 SO Sulfur monoxide 1ΣC∞v
670 SO- sulfur monoxide anion 2ΠC∞v
671 SO+ sulfur monoxide cation 2ΠC∞v
672 S2 Sulfur diatomic 3ΣgD∞h
673 S2 Sulfur diatomic 1ΣD∞h
674 S2- sulfur diatomic anion 2ΠD∞h
675 S2+ sulfur diatomic cation 2ΠD∞h
676 SeO Selenium monoxide 3ΣC∞v
677 SeO Selenium monoxide 1?C∞v
678 SeO- selenium monoxide anion 2ΠC∞v
679 SeO+ selenium monoxide cation 2ΠC∞v
680 SeS Selenium monosulfide 3ΣC∞v
681 SeS- selenium monosulfide anion 2ΠC∞v
682 SeS+ selenium monosulfide cation 2ΠC∞v
683 TeO Tellurium monoxide   
684 Se2 Selenium diatomic 3ΣgD∞h
685 Se2 Selenium diatomic 1Σg+D∞h
686 Se2- selenium diatomic anion 2ΠD∞h
687 Se2+ selenium diatomic cation 2ΠgD∞h
688 Te2 Tellurium diatomic   
689 LiOH lithium hydroxide 1ΣC∞v
690 NaOH sodium hydroxide 1ΣC∞v
691 KOH Potassium hydroxide 1ΣC∞v
692 BeOH beryllium monohydroxide 2A'Cs
693 BeOH beryllium monohydroxide 2ΣC∞v
694 MgOH magnesium hydroxide 2A'Cs
695 CaOH Calcium monohydroxide 2Σ+C∞v
696 HBO Boron hydride oxide 1ΣC∞v
697 HBS hydrogen boron sulfide 1ΣC∞v
698 COH Hydroxymethylidyne   
699 COH+ Carbon Monoxide, protonated 1ΣC∞v
700 HCO Formyl radical 2A'Cs
701 HCO- formyl anion 1A'Cs
702 HCO+ Formyl cation 1ΣC∞v
703 HCS Thioformyl radical 2A'Cs
704 HCS Thioformyl radical 2ΠC∞v
705 HCS- Thioformyl anion 1A'Cs
706 HCS- Thioformyl anion 3A"Cs
707 HCS+ Thioformyl cation 1ΣC∞v
708 HNO Nitrosyl hydride 1A'Cs
709 HNO- Nitrosyl hydride anion 2A"Cs
710 HNO+ Nitrosyl hydride cation 2A'Cs
711 NOH Hydroxyimidogen 3A"Cs
712 NOH+ O-protonated nitric oxide 2A'Cs
713 HNS Sulfur imide 1A'Cs
714 HNS- Sulfur imide anion 2ACs
715 HO2 Hydroperoxy radical 2A"Cs
716 HO2 Hydroperoxy radical 2ΠC∞v
717 HO2- Hydroperoxy anion 1A'Cs
718 HO2+ Hydroperoxy cation 3A"Cs
719 HO2+ Hydroperoxy cation 3ΣC∞v
720 HO2+ Hydroperoxy cation 1A'Cs
721 HSO+ Sulfur Monoxide, S-protonated   
722 SOH Sulfur Hydroxide   
723 SOH+ Sulfur Monoxide, protonated   
724 HS2 Thiosulfeno radical 2A"Cs
725 H2CO Formaldehyde 1A1C2v
726 H2CO- formaldehyde anion 2A'Cs
727 H2CO- formaldehyde anion   
728 H2CO+ formaldehyde cation 2B2C2v
729 HOCH hydroxycarbene 1A'CS trans
730 HOCH hydroxycarbene 1A'CS cis
731 H2CS Thioformaldehyde 1A1C2v
732 H2CS- thioformaldehyde anion   
733 H2CS- thioformaldehyde anion   
734 H2CS+ thioformaldehyde cation 2B2C2v
735 H2CSe Selenoformaldehyde   
736 H2NO nitroxide 2B1C2v
737 H2NO nitroxide 2A'Cs
738 H2O2 Hydrogen peroxide 1AC2
739 H2O2 Hydrogen peroxide 1AgC2h
740 H2O2+ Hydrogen peroxide cation 2BgC2h
741 H2O2+ Hydrogen peroxide cation 2A1C2v
742 H2OO water oxide   
743 HOSH hydrogen thioperoxide   
744 H2S2 Disulfane 1AC2
745 H2S2+ hydrogen disulfide cation 2BgC2h
746 H2Se2 hydrogen diselenide   
747 CH2OH Hydroxymethyl radical 2AC1
748 CH2OH+ hydroxymethyl cation 1A'Cs
749 CH3O Methoxy radical 2A'C1
750 CH3O- methoxy anion 1A1C3v
751 CH3O+ Methoxy cation 3A1C3v
752 CH3S thiomethoxy 2A'C3v
753 H2CSH+ Thioformaldehyde, protonated 1A'Cs
754 NH2OH hydroxylamine 1A'Cs
755 NH2OH+ Hydroxylamine cation   
756 NH3O Ammonia Oxide 1A1C3v
757 H2POH Phosphinous acid 1A1'CS trans
758 H2POH Phosphinous acid 1A1'CS cis
759 H3PO Phosphine oxide 1A1C3v
760 NH2SH Thiohydroxylamine   
761 NH2SH Thiohydroxylamine   
762 NH3S sulfidoazane   
763 H3O2+ hydrogen peroxide, protonated 1A'Cs
764 CH3OH Methyl alcohol 1A'Cs
765 CH3OH- Methyl alcohol anion 2A'Cs
766 CH3OH- Methyl alcohol anion 2A'CS eclipsed
767 CH3OH+ Methyl alcohol cation 2A"Cs
768 CH3OH+ Methyl alcohol cation 2AC1
769 CH3SH Methanethiol 1A'Cs
770 CH3SH+ Methanethiol cation 2A"Cs
771 SiH3OH silanol   
772 CH3SeH Methane selenol 1A'Cs
773 NH2OH2+ protonated hydroxylamine   
774 NH3OH+ N-protonated hydroxylamine   
775 H2OH2O water dimer 1A'Cs
776 CH3OH2+ Methanol, protonated 1A'Cs
777 CH3SH2+ protonated methylsulfide 1A'Cs
778 H2ONH3 Water Ammonia Dimer 1A'C1
779 H5O2+ Dihydroxonium ion 1AC2
780 LiF lithium fluoride 1ΣC∞v
781 LiCl lithium chloride 1ΣC∞v
782 LiCl- lithium chloride anion 2ΣC∞v
783 LiCl+ lithium chloride cation 2ΠC∞v
784 NaF sodium fluoride 1ΣC∞v
785 NaF- sodium fluoride anion 2ΣC∞v
786 NaF+ sodium fluoride cation 2ΣC∞v
787 KF Potassium Fluoride 1ΣC∞v
788 NaCl Sodium Chloride 1ΣC∞v
789 NaCl- sodium chloride anion 2ΣC∞v
790 NaCl+ sodium chloride cation 2ΠC∞v
791 KCl Potassium Chloride 1ΣC∞v
792 CuF Copper monofluoride 1ΣC∞v
793 LiBr Lithium Bromide 1ΣC∞v
794 LiBr- lithium bromide anion 2ΣC∞v
795 LiBr+ lithium bromide cation 2ΠC∞v
796 CuCl Copper monochloride 1ΣC∞v
797 NaBr Sodium Bromide 1ΣC∞v
798 NaBr- sodium bromide anion 2ΣC∞v
799 NaBr+ sodium bromide cation 2ΠC∞v
800 KBr Potassium Bromide 1ΣC∞v
801 LiI Lithium Iodide   
802 NaI Sodium Iodide   
803 LiF- lithium fluoride anion 2ΣC∞v
804 LiF+ lithium fluoride cation 2ΠC∞v
805 BeF Beryllium monofluoride 2ΣC∞v
806 BeF- Beryllium monofluoride anion 1ΣC∞v
807 BeF+ Beryllium monofluoride cation 1ΣC∞v
808 BeCl beryllium monochloride 2ΣC∞v
809 MgF Magnesium monofluoride 2ΣC∞v
810 MgF- magnesium fluoride anion 1ΣC∞v
811 MgF+ magnesium fluoride cation 1ΣC∞v
812 MgCl magnesium monochloride 2ΣC∞v
813 MgCl- magnesium monochloride anion 1ΣC∞v
814 MgCl+ magnesium monochloride cation 1ΣC∞v
815 CaCl calcium monochloride 2ΣC∞v
816 TiCl Titanium Monochloride 4ΣC∞v
817 ZnF Zinc monofluoride 2ΣC∞v
818 ZnF- Zinc monofluoride anion 1ΣC∞v
819 ZnCl Zinc monochloride 2ΣC∞v
820 CaBr Calcium monobromide   
821 BeCl- beryllium monochloride anion 1ΣC∞v
822 BeCl+ beryllium monochloride cation 1ΣC∞v
823 BF Boron monofluoride 1ΣC∞v
824 BF- Boron monofluoride anion 2ΠC∞v
825 BF+ Boron monofluoride cation 2ΣC∞v
826 AlF Aluminum monofluoride 1Σ+C∞v
827 AlF- Aluminum monofluoride anion 2ΠC∞v
828 AlF+ Aluminum monofluoride cation 2ΣC∞v
829 BCl boron monochloride 1ΣC∞v
830 BCl- boron monochloride anion 2ΠC∞v
831 BCl+ boron monochloride cation 2ΣC∞v
832 AlCl Aluminum monochloride 1ΣC∞v
833 AlCl- aluminum monochloride anion 2ΠC∞v
834 AlCl+ aluminum monochloride cation 2ΣC∞v
835 ScF Scandium monofluoride 1ΣC∞v
836 ScF Scandium monofluoride 3ΔC∞v
837 BBr Boron monobromide 1ΣC∞v
838 GaF Gallium monofluoride 1ΣC∞v
839 GaF+ Gallium monofluoride cation 2ΣC∞v
840 AlBr Aluminum monobromide   
841 GaCl Gallium monochloride 1ΣGC∞v
842 GaCl+ Gallium monochloride cation 2ΣC∞v
843 AlI Aluminum monoiodide   
844 GaBr Gallium monobromide   
845 CF Fluoromethylidyne 2ΠC∞v
846 CF- carbon monofluoride anion 3ΣC∞v
847 CF- carbon monofluoride anion 1ΣC∞v
848 CF+ carbon monofluoride cation 1ΣC∞v
849 CCl carbon monochloride 2ΠC∞v
850 CCl- carbon monochloride anion 3ΣC∞v
851 CCl+ carbon monochloride cation 1ΣC∞v
852 SiF silicon monofluoride 2ΠC∞v
853 SiF- silicon monofluoride anion 3ΣC∞v
854 SiF- silicon monofluoride anion 1ΣC∞v
855 SiF+ silicon monofluoride cation 1ΣC∞v
856 SiCl Clorosilylidyne 2ΠC∞v
857 SiCl- silicon monochloride anion 3ΣC∞v
858 SiCl+ silicon monochloride cation 1ΣC∞v
859 CBr Carbon monobromide 2ΠC∞v
860 GeF Germanium monofluoride 2ΠC∞v
861 GeF+ Germanium monofluoride cation 1ΣC∞v
862 GeCl Germanium monochloride 2ΠC∞v
863 GeCl+ Germanium monochloride cation   
864 SiBr Silicon monobromide 2ΠC∞v
865 SiBr+ Silicon monobromide cation   
866 NF nitrogen fluoride 3ΣC∞v
867 NF nitrogen fluoride 1ΣC∞v
868 NF- nitrogen monofluorine anion 2ΠC∞v
869 NF+ nitrogen monofluoirde cation 2ΠC∞v
870 NCl nitrogen monochloride 3ΣC∞v
871 NCl nitrogen monochloride 1ΣC∞v
872 NCl- nitrogen monochloride anion 2ΠC∞v
873 NCl+ nitrogen monochloride cation 2ΠC∞v
874 PF phosphorus monofluoride 3ΣC∞v
875 PF phosphorus monofluoride 1ΔC∞v
876 PF phosphorus monofluoride 1ΣC∞v
877 PF- phosphorus monofluoride anion 2ΠC∞v
878 PF+ phosphorus monofluoride cation 2ΠC∞v
879 PCl phosphorus chloride 3ΣC∞v
880 PCl phosphorus chloride 1ΣC∞v
881 PCl- phosphorus monochloride anion 2ΠC∞v
882 PCl+ phosphorus monochloride cation 2ΠC∞v
883 AsF Arsenic monofluoride 3ΣC∞v
884 AsF Arsenic monofluoride 1ΔC∞v
885 AsF Arsenic monofluoride 1ΣC∞v
886 NBr nitrogen monobromide 3Σ-C∞v
887 AsCl Arsenic monochloride 3ΣC∞v
888 PBr Phosphorus monobromide   
889 FO Oxygen monofluoride 2ΠC∞v
890 FO- flourine oxide anion 1ΣC∞v
891 FO+ fluorine monoxide cation 3ΣC∞v
892 ClO Monochlorine monoxide 2ΠC∞v
893 ClO- chlorine monoxide anion 1ΣC∞v
894 ClO+ chlorine monoxide cation 3ΣC∞v
895 ClO+ chlorine monoxide cation 1ΣC∞v
896 SF Monosulfur monofluoride 2ΠC∞v
897 SF- sulfur monofluoride anion 1ΣC∞v
898 SF+ sulfur monofluoride cation 3ΣC∞v
899 SF+ sulfur monofluoride cation 1ΣC∞v
900 SCl sulfur monochloride 2ΠC∞v
901 SCl- sulfur monochloride anion 1ΣC∞v
902 SCl+ sulfur monochloride cation 3ΣgC∞v
903 SCl+ sulfur monochloride cation 1ΣC∞v
904 BrO Bromine monoxide 2ΠC∞v
905 BrO- Bromine monoxide anion 1ΣC∞v
906 BrO+ Bromine monoxide cation   
907 SeF Selenium monofluoride 2ΠC∞v
908 SBr Sulfur monobromide radical   
909 SBr+ Sulfur monobromide cation   
910 SeCl Selenium monochloride 2ΠC∞v
911 IO Iodine monoxide   
912 SeBr Selenium monobromide   
913 BrCl Bromine monochloride 1ΣC∞v
914 F2 Fluorine diatomic 1ΣgD∞h
915 F2- flourine diatomic anion 2ΣuD∞h
916 F2+ flourine diatomic cation 2ΠgD∞h
917 ClF Chlorine monofluoride 1Σ+C∞v
918 ClF- clorine monofluoride anion 2ΣC∞v
919 ClF+ clorine monofluoride cation 2ΠC∞v
920 Cl2 Chlorine diatomic 1ΣgD∞h
921 Cl2- chlorine diatomic anion 2ΣuD∞h
922 Cl2+ chlorine diatomic cation 2ΠgD∞h
923 BrF Bromine monofluoride 1ΣC∞v
924 BrF- bromine fluoride anion 2ΣC∞v
925 BrF+ bromine fluoride cation 2ΠC∞v
926 BrCl- bromine chloride anion 2ΣC∞v
927 BrCl+ bromine chloride cation 2ΠC∞v
928 IF Iodine monofluoride 1ΣC∞v
929 Br2 Bromine diatomic 1ΣgD∞h
930 Br2- bromine diatomic anion 2ΣuD∞h
931 Br2+ bromine diatomic cation 2ΠgD∞h
932 ICl Iodine monochloride 1ΣC∞v
933 IBr Iodine monobromide 1ΣC∞v
934 I2 Iodine diatomic 1ΣgD∞h
935 I2+ Iodine diatomic cation 2ΠgD∞v
936 HCF Fluoromethylene 1A'Cs
937 HCF Fluoromethylene 3A"Cs
938 HCCl Chloromethylene 1A'Cs
939 HCCl Chloromethylene 3A"Cs
940 HCCl Chloromethylene 3ΣC∞v
941 HSiF fluorosilylene   
942 HSiCl Chlorosilylene   
943 HSiBr monobromosilylene   
944 CHBr bromomethylene 1A'Cs
945 CHBr bromomethylene 3A"Cs
946 HOF Hypofluorous acid 1A'Cs
947 DOCl Hypochlorous acid-d 1A'Cs
948 HOCl hypochlorous acid 1A'Cs
949 HOCl+ hypochlorous acid cation   
950 HOBr Hypobromous acid 1A'Cs
951 HOBr+ Hypobromous acid cation 2A"Cs
952 HOI Hypoiodous acid   
953 F2H+ Fluorine, protonated 1A'Cs
954 FHF Hydrogen difluoride 2ΠD∞h
955 FHF- Hydrogen difluoride anion 1ΣgD∞h
956 ClFH+ Chlorine fluoride, F-protonated   
957 FClH+ Chlorine fluoride, Cl-protonated   
958 Cl2H+ Chlorine, protonated 1A'Cs
959 CH2Br bromomethyl radical 2A'Cs
960 CH2Br bromomethyl radical   
961 CH2F fluoromethyl radical 2ACs
962 CH2F+ fluoromethyl cation   
963 CH2Cl+ chloromethyl cation   
964 CH2Cl chloromethyl radical 2A'Cs
965 CH2Cl chloromethyl radical 2B1C2v
966 NH2F monofluoroamine 1A'Cs
967 NH2Cl chloramine 1A'Cs
968 H2F2 Hydrogen fluoride dimer 1AgCs
969 CH3F+ methyl fluoride cation   
970 CD3F methylfluoride-d3 1A1C3v
971 CH3F Methyl fluoride 1A1C3v
972 CD3Cl methyl chloride d3 1A1C3v
973 CH3Cl Methyl chloride 1A1C3v
974 CH3Cl+ Methyl chloride cation   
975 SiH3F monofluorosilane 1A1C3v
976 SiH3Cl chlorosilane 1A1C1
977 CH3Br methyl bromide 1A1C3v
978 GeH3F monofluorogermane   
979 GeH3Cl monochlorogermane   
980 SiH3Br bromosilane 1A1C3v
981 CH3I methyl iodide 1A1C3v
982 SiH3I Silyl Iodide   
983 NH3Cl+ protonated monochloroammonia   
984 CH3ClH+ methyl chloride, protonated   
985 NH4Cl Ammonium chloride   
986 LiNe+ Lithium Neon cation   
987 Ne2 Neon diatomic 1ΣgD∞h
988 Ne2+ Neon diatomic cation 2ΣuD∞h
989 Ar2 Argon diatomic 1SgD∞h
990 Ar2+ Argon diatomic cation 2ΣuD∞h
991 Li3 Lithium trimer 2B2C2v
992 Li3+ Lithium trimer cation 1A1'D3h
993 C3 carbon trimer 1ΣgD∞h
994 C3 carbon trimer 1A1C2v
995 C3+ carbon trimer cation 2ΣuD∞h
996 C3+ carbon trimer cation 2B2C2v
997 SiC2 Silicon dicarbide   
998 C3H3 cyclopropenyl radical 2E"D3h
999 C3H3 Propargyl radical 2B1Cs
1000 C3H3- Propargyl anion 1A'Cs
1001 C3H3- Propargyl anion 1A1C2v
1002 C3H3+ cyclopropenyl cation 1A1D3h
1003 C3H3+ Propargyl cation 1A1C2v
1004 C3H4 cyclopropene 1A1C2v
1005 CH2CCH2 allene 1A1D2d
1006 CH3CCH propyne 1A'C3v
1007 C3H5 Allyl radical 2A2C2v
1008 C3H5 Allyl radical 2A"Cs
1009 C3H5+ Allyl cation 1A1C2v
1010 CH3CHCH 1-propenyl radical 2A'Cs
1011 Zn(CH3)2 dimethyl zinc 1A1'D3h
1012 Zn(CH3)2 dimethyl zinc 1A1GD3d
1013 Zn(CH3)2 dimethyl zinc 1A1C2v
1014 C3H6 Cyclopropane 1A1'D3h
1015 CH2CHCH3 Propene 1A'Cs
1016 C3H7 n-Propyl radical 2A"C1
1017 CH3CHCH3 Isopropyl radical 2AC2
1018 CH3CHCH3+ Isopropyl cation 1AC2
1019 C3H8 Propane 1A1C2v
1020 SiH2(CH3)2 dimethylsilane 1A1C2v
1021 Si3H8 trisilane   
1022 LiCN lithium cyanide 1ΣC*V LiCN
1023 LiCN lithium cyanide 1A'Cs
1024 LiCN lithium cyanide 1ΣC*V LiNC
1025 NaCN Sodium Cyanide 1ΣC∞v
1026 NaCN Sodium Cyanide 1ACs
1027 NaCN Sodium Cyanide 1ΣC∞v
1028 KCN Potassium cyanide 1ΣC∞v
1029 CuCN Copper cyanide 1ΣC∞v
1030 CuCN Copper cyanide 3ΠCs
1031 ZnCN Zinc monocyanide 2ΣC∞v
1032 ZnNC Zinc isocyanide 2ΣC∞v
1033 AlCN Aluminum monocyanide   
1034 AlNC Aluminum isocyanide   
1035 CN2 3H-Diazirin-3-ylidene 1A1C2v
1036 CNN Diazocarbene   
1037 NCN Cyanoimidogen 3ΣgD∞h
1038 NCN Cyanoimidogen 1ΣgD∞h
1039 N3 azide radical 2ΠgD∞h
1040 N3- azide anion 1ΣGD∞h
1041 N3+ azide cation 3ΣgD∞h
1042 HCCN cyanomethylene 3A"Cs
1043 HCCN cyanomethylene 3ΣC∞v
1044 HN3 hydrogen azide 1A'Cs
1045 HN3+ Hydrazoic acid cation   
1046 HNCNH diiminomethane 1AC2
1047 CH2N2 diazirine 1A1C2v
1048 CH2NN diazomethane 1A1C2v
1049 NH2CN cyanamide 1A'Cs
1050 NH2CN cyanamide 1A1C2v
1051 HNNNH+ 1,2-Triazadienium   
1052 NH2NN+ hydrazoic acid, protonated   
1053 CH3CN Acetonitrile 1A1C3v
1054 CH3CN- acetonitrile anion 2EC3v
1055 CH3CN- acetonitrile anion 2A'Cs
1056 CH3CN+ Acetonitrile cation 2EC3v
1057 CH3CN+ Acetonitrile cation 2A"Cs
1058 CH3NC methyl isocyanide 1A1C3v
1059 CHNCH2 2H-Azirine   
1060 CHNHCH 1H-Azirine   
1061 H2CCNH Ethenimine   
1062 H2CNCH methyleneaminomethylene   
1063 HCCNH2 Ethynamine   
1064 HCNCH2+ 2H-Azirine cation   
1065 HNCNH2+ diiminomethane, protonated 1A'Cs
1066 NCNH3+ Cyanamide, protonated 1A1C3v
1067 NH2CNH+ cyanamide, cn protonated   
1068 NH3CN+ cyanamide, amine protonated   
1069 CH2CHNH vinylazine 2A"CS cis
1070 CH2CHNH vinylazine 2A"CS trans
1071 CH3CHN methylmethaniminyl radical 2A'Cs
1072 NHCHNH2 aminomethanimine 1AC1
1073 C2H5N Aziridine 1A'C1
1074 CH2CHNH2 aminoethene 1AC1
1075 CH2NCH3 N-methylmethanimine 1A'Cs
1076 CH3CHNH ethanimine 1A'CS NH up
1077 CH3CHNH ethanimine 1A'CS NH down
1078 C2H5NH+ Protonated Aziridine 1A1C2v
1079 C2H6N+ aziridine, protonated 1A1C2v
1080 NH2CH2NH2 diaminomethane 1A1C2v
1081 NH2CH2NH2 diaminomethane 1AC2
1082 CH3CH2NH2 Ethylamine 1A'Cs
1083 CH3CH2NH2 Ethylamine   
1084 CH3NHCH3 Dimethylamine 1A'Cs
1085 CH3PHCH3 dimethylphosphine 1A'Cs
1086 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1087 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1088 Li2O dilithium oxide 1ΣgD∞h
1089 Li2O+ dilithium oxide cation 2ΠD∞h
1090 Li2S dilithium sulfide 1ΣGD∞h
1091 Li2S dilithium sulfide 1A1C2v
1092 Na2O disodium monoxide 1ΣgLinear
1093 Na2O disodium monoxide 1A1C2v
1094 Na2S Sodium sulfide   
1095 Na2S Sodium sulfide   
1096 LiO2 Lithium dioxide   
1097 NaO2 Sodium superoxide   
1098 CCO Dicarbon monoxide 3ΣC∞v
1099 CCO Dicarbon monoxide 1ΠC∞v
1100 CNO- fulminate 1ΣC∞v
1101 NCO isocyanato radical 2ΠC∞v
1102 NCO- cyanate 1ΣC∞v
1103 SCN thiocyanato radical 2ΠC∞v
1104 SCN- thiocyanide anion 1ΣC∞v
1105 BO2 Boron dioxide 2A'D∞h
1106 BO2- Boron dioxide anion 1ΣgD∞h
1107 BO2+ Boron dioxide cation 3ΣgD∞h
1108 BO2+ Boron dioxide cation 1ΠgD∞h
1109 N2O Nitrous oxide 1ΣC∞v
1110 N2O- Nitrous oxide anion 2A'Cs
1111 N2O+ Nitrous oxide cation 2ΠC∞v
1112 NNS Nitrogen sulfide 1ΣC∞v
1113 PPO Phosphorus oxide phosphide 1ΣC∞v
1114 CO2 Carbon dioxide 1ΣgD∞h
1115 CO2- Carbon dioxide anion 2A1C2v
1116 CO2- Carbon dioxide anion 2ΠuD∞h
1117 CO2+ Carbon dioxide cation 2ΠgD∞h
1118 CO2+ Carbon dioxide cation 2ΠC∞v
1119 OCS Carbonyl sulfide 1ΣC∞v
1120 OCS+ Carbonyl sulfide cation 2ΠC∞v
1121 SiO2 silicon dioxide 1ΣgD∞h
1122 CS2 Carbon disulfide 1ΣgD∞h
1123 CS2- Carbon disulfide anion 2A1C2v
1124 CS2+ Carbon disulfide cation 2ΠD∞h
1125 TiO2 Titanium dioxide 1A1C2v
1126 SiS2 Silicon disulfide 1ΣGD∞h
1127 GeO2 Germanium dioxide 1ΣgD∞h
1128 OCSe Carbonyl selenide 1ΣC∞v
1129 SCSe Carbon sulfide selenide   
1130 GeS2 Germanium disulfide 1ΣGD∞h
1131 CSe2 Carbon diselenide 1A1D∞h
1132 SCTe Carbon sulfide Telluride   
1133 NO2 Nitrogen dioxide 2A1C2v
1134 NO2- Nitrogen dioxide anion 1A1C2v
1135 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1136 NSO sulfinyl amidogen   
1137 PO2 Phosphorus dioxide 2A1C2v
1138 PO2- Phosphorus dioxide anion 1A1C2v
1139 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1140 SNO Nitrogen oxide sulfide   
1141 AsO2 Aresenic dioxide 2A1C2v
1142 O3 Ozone 1A1Cs
1143 O3- Ozone anion 2B1C2v
1144 O3- Ozone anion  Cs
1145 O3+ Ozone cation 2A1C2v
1146 SO2 Sulfur dioxide 1A1C2v
1147 SO2- Sulfur dioxide anion 2B1C2v
1148 SO2+ Sulfur dioxide cation 2A1C2v
1149 SSO Disulfur monoxide 1A'Cs
1150 S3 Sulfur trimer 1A1C2v
1151 S3 Sulfur trimer   
1152 S3- Sulfur trimer anion 2B1C2v
1153 S3+ Sulfur trimer cation 2B2C2v
1154 SeO2 Selenium dioxide 1A1C2v
1155 SeO2+ Selenium dioxide cation 2A1C2v
1156 TeO2 Tellurium Dioxide   
1157 HCCO ketenyl radical 2ΠC∞v
1158 HCCO ketenyl radical 2A"Cs
1159 HCNO fulminic acid 1ΣC∞v
1160 HCNO fulminic acid 1A'Cs
1161 HNCO Isocyanic acid 1A'Cs
1162 HOCN cyanic acid 1A'Cs
1163 HNCS Isothiocyanic acid   
1164 HSCN thiocyanic acid 1A'Cs
1165 HCO2- formate anion 1A1C2v
1166 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1167 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1168 HCOO formate neutral radical 2A'Cs
1169 HOCO Hydrocarboxyl radical 1A'cis
1170 HOCO Hydrocarboxyl radical 1A'trans
1171 HOCO+ Hydrocarboxyl cation 1A'Cs
1172 HNO2 Nitrous acid 1A'Cs
1173 HNO2+ nitrous acid cation 2A'Cs
1174 O3H+ protonated ozone 1A'Cs
1175 O3H+ protonated ozone   
1176 SO2H+ protonated sulfur dioxide 1A'Cs
1177 C2H2O Oxirene 1A1C2v
1178 CH2CO Ketene 1A1C2v
1179 CH2CO+ Ketene cation 2B1C2v
1180 HCCOH ethynol 1A'Cs
1181 CH2CS Thioketene   
1182 Be(OH)2 Beryllium hydroxide   
1183 Be(OH)2 Beryllium hydroxide   
1184 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1185 Mg(OH)2 Magnesium dihydroxide 1AC2
1186 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1187 NH2NO Nitrosamide 1AC1
1188 CH2O2 Dioxirane 1A1C2v
1189 H2COO Dioxymethyl radical 2A'Cs
1190 H2COO+ dioxymethyl cation 2A'Cs
1191 HCOOH Formic acid 1A'Cs
1192 HCOOH Formic acid   
1193 H2O3 Hydrogen trioxide 1AC2
1194 HSSSH trisulfane 1AC2
1195 HSSSH trisulfane 1A'Cs
1196 NaOCH3 Sodium methoxide 1A1C3v
1197 CH2BOH hydroxy(methylene)borane 1A'Cs
1198 BH3CO Borane carbonyl 1A1C3v
1199 CH3BO Borane, methyloxo- 1A1C3v
1200 CH2CHO Vinyloxy radical 2A"Cs
1201 CH2COH+ ketene, protonated   
1202 CH3CO Acetyl radical 2A'Cs
1203 CH3CO- Acetyl anion 1A'Cs
1204 CH3CO+ acetyl cation 1A1C3v
1205 CH2NOH formaldoxime 1A'Cs
1206 CHONH2 formamide 1A'Planar
1207 CHONH2 formamide 1ANon-Planar
1208 CNOH3 1,2-oxaziridine 1AC1
1209 HOCHNH hydroxymethylimine 1A'CS H all up
1210 HOCHNH hydroxymethylimine 1A'CS OH down
1211 HOCHNH hydroxymethylimine 1A'CS CH up
1212 CHSNH2 thioformamide   
1213 NHCHSH Methanimidothioic acid   
1214 CH2OOH CH2OOH radical 2AC1
1215 CH3OO methylperoxy radical 2A"Cs
1216 CH3OO- methylperoxy anion 1A'Cs
1217 CH3OO- methylperoxy anion 1A'Cs
1218 CH3OO+ methylperoxy cation 1A'Cs
1219 CH3OO+ methylperoxy cation 1A'CS eclipsed
1220 C2H4O Ethylene oxide 1A1C2v
1221 C2H4O+ ethylene oxide cation   
1222 CH2CHOH ethenol 1A'Cs
1223 CH3CHO Acetaldehyde 1A'Cs
1224 CH3CHO+ acetaldehyde cation   
1225 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1226 C2H4S Thiirane 1A1C2v
1227 CH2CHSH Ethenethiol   
1228 CH3CHS Thioacetaldehyde 1A'C1
1229 H2CONH2+ protonated formamide 1A'Cs
1230 NH2CHOH+ Formamide, O-protonated   
1231 CH2(OH)2 methanediol 1AC2
1232 CH3OOH Methyl peroxide 1AC1
1233 CH3SSH Hydrogen methyl disulfide   
1234 HSCH2SH Methanedithiol   
1235 H2OH2CO water formaldehyde dimer 1AC1
1236 C2H4OH+ ethylene oxide, protonated 1A'Cs
1237 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1238 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1239 CH3CH2O Ethoxy radical 2A'Cs
1240 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1241 CH3OCH2 methoxymethyl radical 2AC1
1242 NH2CH2OH aminomethanol   
1243 CH3CH2OH Ethanol 1A'Cs
1244 CH3OCH3 Dimethyl ether 1A1C2v
1245 CH3CH2SH ethanethiol 1A'Cs
1246 CH3CH2SH ethanethiol 1AC1
1247 CH3SCH3 Dimethyl sulfide 1A1C2v
1248 CH3SCH3+ dimethyl sulfide cation   
1249 CH3SeCH3 dimethylselenide 1A1C2v
1250 CH3OHH2O methanol water dimer 1A'C1
1251 H2OCH3OH water methanol dimer 1AC1
1252 CuF2 Copper difluoride 2ΠgD∞h
1253 ZnF2 Zinc difluoride 1ΣGD∞h
1254 ZnF2 Zinc difluoride 1A1C2v
1255 CNF iso cyanogen fluoride 1ΣC∞v
1256 FCN Cyanogen fluoride 1ΣC∞v
1257 ClCN chlorocyanogen 1ΣC∞v
1258 BrCN Cyanogen bromide 1ΣC∞v
1259 ICN Cyanogen iodide 1ΣC∞v
1260 FBO Boron monofluoride monoxide   
1261 BeF2 Beryllium fluoride 1ΣgD∞h
1262 MgF2 Magnesium fluoride 1ΣgD∞h
1263 BeCl2 Beryllium chloride 1ΣgD∞h
1264 MgCl2 Magnesium dichloride 1ΣgC2v
1265 CaCl2 Calcium Chloride 1ΣgD∞h
1266 ZnCl2 Zinc dichloride 1ΣGD∞h
1267 ZnCl2 Zinc dichloride 1A1C2v
1268 BeBr2 Beryllium bromide   
1269 CaBr2 Calcium dibromide   
1270 CaF2 Calcium difluoride 1ΣgC2v
1271 FCO Carbonyl fluoride 2A'Cs
1272 FCO+ Carbonyl fluoride cation 1ΣC∞v
1273 ClCO carbonyl monochloride 2A'Cs
1274 ClCO carbonyl monochloride 2ΣC∞v
1275 BF2 Boron difluoride radical 2A1C2v
1276 FNO Nitrosyl fluoride 1A'Cs
1277 ClNO Nitrosyl chloride 1A'Cs
1278 FSN Thiazyl fluoride 1A'Cs
1279 OPCl Phosphorus oxychloride   
1280 BrNO Nitrosyl bromide 1A'Cs
1281 INO Nitrosyl iodide 1A'Cs
1282 CF2 Difluoromethylene 1A1D∞h
1283 CF2 Difluoromethylene 3B1C2v
1284 CF2- Difluoromethylene anion 2B1C2v
1285 CF2+ Difluoromethylene cation 2A1C2v
1286 CFCl chlorofluoromethylene 1A'Cs
1287 SiF2 Silicon difluoride 1A1C2v
1288 SiF2 Silicon difluoride 3B1C2v
1289 SiF2+ Silicon difluoride cation 2A1C2v
1290 CCl2 dichloromethylene 1A1C2v
1291 CCl2- dichloromethylene anion 2B1C2v
1292 CCl2+ dichloromethylene cation 2A1C2v
1293 SiCl2 Dichlorosilylene 1A1C2v
1294 GeF2 Germanium difluoride 1A1C2v
1295 GeCl2 Germanium dichloride 1A1C2v
1296 CBr2 dibromomethylene 1A1C2v
1297 CBr2 dibromomethylene 3B1C2v
1298 FOO Dioxygen monofluoride radical 2A"Cs
1299 FOO+ Fluorine dioxide cation   
1300 ClOO chloroperoxy radical 2A"Cs
1301 ClOO+ chloroperoxy cation 1A'Cs
1302 OClO Chlorine dioxide 2B1D∞h
1303 OClO- Chlorine dioxide anion 1A'Cs
1304 OClO+ Chlorine dioxide cation 1A1C2v
1305 ClSO Sulfur chloride oxide 2A"Cs
1306 ClS2 Sulfur chloride 2A"Cs
1307 BrOO Bromine dioxide   
1308 OBrO Bromine dioxide radical 2B1C2v
1309 NF2 Difluoroamino radical 2B1C2v
1310 NF2+ Difluoroamino cation 1A1C2v
1311 PF2 Phosphorus difluoride   
1312 PF2+ Phosphorus difluoride cation   
1313 FClO chlorosyl fluoride 1A'Cs
1314 F2O Difluorine monoxide 1A1C2v
1315 ClOF Chlorine hypofluorite 1A'Cs
1316 SF2 sulfur difluoride 1A1C2v
1317 SF2- sulfur difluoride anion 2A'Cs
1318 SF2- sulfur difluoride anion 2ΠD∞h
1319 SF2+ sulfur difluoride cation 2B1C2v
1320 Cl2O Dichlorine monoxide 1A1C2v
1321 SCl2 Sulfur dichloride 1A1C2v
1322 SeF2 Selenium difluoride   
1323 BrOCl Bromine hypochlorite 1A'Cs
1324 SeCl2 Selenium Dichloride   
1325 SBr2 Sulfur dibromide   
1326 SeBr2 Selenium dibromide   
1327 BrOBr Bromine oxide 1A1C2v
1328 F3- trifluoride anion 1ΣgD∞h
1329 F3- trifluoride anion 1ΣC∞v
1330 Cl3- trichloride anion 1ΣgD∞h
1331 Br3- tribromide anion   
1332 I3- triiodide   
1333 SFCl Sulfur chloride fluoride   
1334 HCCF Fluoroacetylene 1ΣC∞v
1335 HCCF+ fluoroacetylene cation 2ΠC∞v
1336 HCCCl Chloroacetylene 1ΣC∞v
1337 HCCBr bromoacetylene 1ΣC∞v
1338 HFCO formyl fluoride 1A'Cs
1339 COHCl Formyl chloride 1A'Cs
1340 COHBr Formyl bromide 1A'Cs
1341 BHF2 Difluoroborane 1A1C2v
1342 BHCl2 Borane, dichloro- 1A1C2v
1343 CHCl2 dichloromethyl radical 2B1C2v
1344 CHF2 difluoromethyl radical 2ACs
1345 CHF2+ difluoromethyl cation   
1346 CHFCl Chlorofluoromethyl radical   
1347 CHFCl+ Chlorofluoromethyl cation   
1348 CHCl2+ dichloromethyl cation   
1349 CHBr2 dibromomethyl radical   
1350 HOClO Chlorous acid 1AC1
1351 HOClO Chlorous acid 1A'Cs
1352 NHF2 difluoramine   
1353 NHCl2 dichloroamine   
1354 CH2F2 Methane, difluoro- 1A1C2v
1355 CH2FCl fluorochloromethane 1A'Cs
1356 SiH2F2 difluorosilane   
1357 CH2Cl2 Methylene chloride 1A1C2v
1358 CH2BrF Methane, bromofluoro- 1A'Cs
1359 CH2BrCl Methane, bromochloro- 1A'Cs
1360 CH2FI fluoroiodomethane   
1361 CH2Br2 dibromomethane 1A1C2v
1362 CH2ClI chloroiodomethane   
1363 CH2BrI bromoiodomethane   
1364 CH2I2 Diiodomethane   
1365 SiH2Cl2 dichlorosilane 1A1C2v
1366 CH3MgBr Methyl Magnesium Bromide   
1367 CH2CHF Ethene, fluoro- 1A'Cs
1368 CH2CHF+ fluoroethene cation 2A"Cs
1369 C2H3Cl Ethene, chloro- 1A'Cs
1370 C2H3Br vinyl bromide 1A'Cs
1371 C2H3I Vinyl iodide   
1372 CH2FOH fluoromethanol   
1373 CH3OCl methyl hypochlorite 1A'Cs
1374 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1375 CHClCH3 1-chloroethyl radical 2AC1
1376 C2H5F fluoroethane 1A'Cs
1377 CH3CH2Cl Ethyl chloride 1A'Cs
1378 C2H5Br Ethyl bromide 1A'Cs
1379 C2H5I Ethyl iodide   
1380 KrF2 Krypton difluoride 1ΣGD∞h
1381 XeF2 Xenon difluoride   
1382 B4H10 Tetraborane(10) 1A1C2v
1383 C4 Carbon tetramer 3ΣgD∞h
1384 C4 Carbon tetramer   
1385 C4+ Carbon tetramer cation 2ΠgD∞h
1386 C4H2 Diacetylene 1ΣgD∞h
1387 C4H2+ diacetlyene cation 2ΠgD∞h
1388 C2H3CCH 1-Buten-3-yne 1A'C1
1389 C4H4 cyclobutadiene 1AgD2h
1390 C4H4 cyclobutadiene 1A1gD4h
1391 C4H4 Tetrahedrane   
1392 H2CCCCH2 Butatriene 1AgD2h
1393 C4H6 1-Methylcyclopropene 1AC1
1394 C4H6 Cyclobutene 1A1C2v
1395 C4H6 Methylenecyclopropane 1A1C2v
1396 CH2CCHCH3 1,2-Butadiene 1A'C1
1397 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1398 CH2CHCHCH2 1,3-Butadiene 1AC2
1399 CH3CCCH3 2-Butyne 1A1'D3h
1400 CHCCH2CH3 1-Butyne 1A'Cs
1401 CH3CHCHCH2 methylallyl radical 2A"Cs
1402 C4H8 methylcyclopropane 1A'Cs
1403 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1404 CH2CHCH2CH3 1-Butene 1AC1
1405 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1406 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1407 Al(CH3)3 trimethyl aluminum 1A'C3h
1408 C(CH3)3 Tert-butyl radical 2A"C3v
1409 CH2CH(CH3)2 Isobutyl radical 2A'C1
1410 CH3CHCH2CH3 2-Butyl radical 1AC1
1411 CH3CH(CH3)CH3 Isobutane 1A1C3v
1412 CH3CH2CH2CH3 Butane 1AgAnti
1413 CH3CH2CH2CH3 Butane 1AGauche
1414 SiH(CH3)3 trimethylsilane 1A1C3v
1415 Li3N trilithium nitride 1A'D3h
1416 Li3N trilithium nitride 1A1C3v
1417 C2N2 Cyanogen 1ΣgD∞h
1418 C2N2+ Cyanogen cation 2ΠgD∞h
1419 P4 Phosphorus tetramer 1A1Td
1420 As4 Arsenic tetramer 1A1Td
1421 HCCCN Cyanoacetylene 1ΣC∞v
1422 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1423 H2CNCN cyanamide, methylene   
1424 HNCCNH Ethenediimine   
1425 C3H3N acrylonitrile 1A'Cs
1426 C3H3N+ acrylonitrile cation 2A"Cs
1427 CH3N3 methyl azide 1A'Cs
1428 NH2CCNH2 Diaminoacetylene 1AC2
1429 NH2CH2CN Aminoacetonitrile 1A'Cs
1430 CH3NHN2+ methyl azide, protonated 1AC1
1431 C2H5CN ethyl cyanide 1A'Cs
1432 CH5N3 Guanidine 1AC1
1433 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1434 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1435 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1AC2
1436 H2NCHCHNH2 diaminoethylene   
1437 CH6N3+ guanidinium 1A1'D3h
1438 CH6N3+ guanidinium 1A1D3
1439 C3H7N Cyclopropylamine 1A'C1
1440 CH7N3 triaminomethane   
1441 C4H8 cyclobutane 1A1D2d
1442 C2H8N2 Ethylenediamine 1AgC2h
1443 CH3NHNHCH3 dimethyl hydrazine 1AC2
1444 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1445 N(CH3)3 Trimethylamine 1A1C3v
1446 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1447 P(CH3)3 trimethylphosphine 1A1C3v
1448 N(SiH3)3 trisilylamine   
1449 As(CH3)3 trimethyl arsine 1A1C3v
1450 (CH3)3NH+ protonated trimethyl amine   
1451 C3H7NH3+ n-propylamine, protonated 1A'Cs
1452 Na2O2 disodium dioxide   
1453 K2O2 dipotassium dioxide   
1454 C3O Tricarbon monoxide 1ΣC∞v
1455 B2O2 Diboron dioxide 1ΣgD∞h
1456 ONNO NO dimer 1Agtrans C2H
1457 ONNO NO dimer 1A1cis C2V
1458 S2N2 Disulfur dinitride 1AGD2h
1459 CO3 Carbon trioxide 1A1C2v
1460 CO3-- carbonate 1A1'D3h
1461 CS3-- Carbonotrithioate   
1462 NO3 Nitrogen trioxide 2A1'all bonds equal
1463 NO3 Nitrogen trioxide 2B2one short, two long
1464 NO3 Nitrogen trioxide 2B2one long, two short
1465 NO3- nitrate anion 1A1'D3h
1466 NO3+ nitrogen trioxide cation 1A1C2v
1467 NO3+ nitrogen trioxide cation 1A1'D3h
1468 SO3 Sulfur trioxide 1A1'D3h
1469 SO3- Sulfur trioxide anion 2A1pyramidal
1470 SO3- Sulfur trioxide anion 2A2"planar
1471 SO3-- Sulfate dianion   
1472 SO3+ Sulfur trioxide cation 2A2'D3h
1473 SeO3 selenium trioxide 1A1'D3h
1474 SeO3 selenium trioxide 1A1C2v
1475 S4 Sulfur tetramer   
1476 S4 Sulfur tetramer   
1477 S4 Sulfur tetramer   
1478 TeO3 Tellurium trioxide   
1479 HCO3- bicarbonate anion 1A'Cs
1480 HNO3 Nitric acid 1A'Cs
1481 HSO3 Hydroxysulfonyl radical 2AC1
1482 NH2NO2 nitramide 1A'Cs
1483 C3H2O Propadienal   
1484 C3H2O Propadienal   
1485 C2H2O2 Ethanedial 1AgC2h
1486 C2H2O2+ Ethanedial cation 2AGC2h
1487 H2CO3 Carbonic acid 1A1C2v
1488 H2NO3+ Nitric Acid, Protonated 1A1C2v
1489 H2SO3 Sulfurous acid 1A'Cs
1490 H2SO3 Sulfurous acid 1A'Cs
1491 CH3NCO methylisocyante   
1492 HOCH2CN cyanomethanol   
1493 CH3COO- acetate anion 1A'eclipsed
1494 CH3COO- acetate anion  offset. at
1495 CH3NO2 Methane, nitro- 1A'Cs
1496 CH3ONO Methyl nitrite 1A'C1
1497 NH2COOH Carbamic acid 1A'Cs
1498 NH2COOH Carbamic acid 1AC1
1499 H3BO3 Boric acid 1A'C3h
1500 H3AlO3 Aluminum hydroxide   
1501 H3CO3+ carbonic acid, protonated 1A'C3h
1502 C3H4O 2-Propyn-1-ol 1A'Cs
1503 C3H4O allenol 1A'Cs
1504 C3H4O Cyclopropanone 1A1C2v
1505 C3H4O Methylketene 1A'Cs
1506 CH2CHCHO Acrolein 1A'Cs
1507 CH2CHCHO Acrolein   
1508 NH2CONH2 Urea 1AC2
1509 NH2CONH2 Urea 1A'Cs
1510 NH2CONH2 Urea 1A1C2v
1511 NH2CONH2+ Urea cation 2A2C2
1512 NH2CSNH2 Thiourea 1AC2
1513 C2H4O2 1,3-dioxetane 1AgD2h
1514 C2H4O2 1,3-dioxetane  C2v
1515 CH3COOH Acetic acid 1A'Cs
1516 CH3OCHO methyl formate 1A'Cs
1517 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1518 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1519 NH3COOH+ protonated Carbamic acid 1A'Cs
1520 H2OHCOOH Water formic acid dimer 1 1AC1
1521 H2OHCOOH Water formic acid dimer 2 1AC1
1522 HCOOHH2O Formic acid water dimer 1AC1
1523 HOCH2OOH hydroxy methyl peroxide 1AC1
1524 CH3COCH2 Acetonyl radical 2A"Cs
1525 CH2C(OH)NH2 1-amino vinyl alchohol   
1526 CH3C(OH)=NH Ethaninidic acid   
1527 CH3CHNOH Acetaldoxime 1A'CS trans
1528 CH3CHNOH Acetaldoxime 1A'CS cis
1529 CH3CONH2 Acetamide 1A'C1
1530 HCONHCH3 N-methylformamide 1A'CS cis
1531 HCONHCH3 N-methylformamide 1A'CS trans
1532 CH3CSNH2 Ethanethioamide   
1533 CH5N2O+ urea, N-protonated 1A'Cs
1534 H2NCOHNH2+ urea, protonated 1A'Cs
1535 C2H5OO ethylperoxy radical 2A'Cs
1536 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1537 C3H5OH Cyclopropanol 1AC1
1538 C3H6O 2-Propen-1-ol 1AC1
1539 C3H6O 2-Propen-1-ol 1A'Cs
1540 C3H6O Acetone enol 1A'Cs
1541 C3H6O Oxetane 1A1C2v
1542 C3H6O Propylene oxide 1AC1
1543 CH3CH2CHO Propanal 1A'Cs
1544 CH3COCH3 Acetone 1A1C2v
1545 CH3COCH3 Acetone 1AC2
1546 CH3COCH3 Acetone 3A"Cs
1547 CH3COCH3- acetone anion 2A'Cs
1548 C3H6S Thietane 1A'Cs
1549 C3H6S Thiirane, methyl- 1AC1
1550 CH3CSCH3 Thioacetone 1A1C2v
1551 C2H6O2 1,2-Ethanediol 1AgC2h
1552 CH3OOCH3 dimethylperoxide 1AgC2h
1553 CH3OOCH3 dimethylperoxide 1AC2
1554 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1555 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1556 CH3SSCH3 Disulfide, dimethyl 1AC2
1557 HOCH2CH2NH2 monoethanolamine 1A'Cs
1558 HOCH2CH2NH2 monoethanolamine 1AC1 OH out
1559 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1560 C3H7OH 1-Propanol 1A'Cs
1561 C3H7OH 1-Propanol   
1562 CH3CHOHCH3 Isopropyl alcohol 1AC1
1563 CH3OC2H5 Ethane, methoxy- 1A'Cs
1564 C3H7SH 1-Propanethiol 1A'Cs
1565 CH3CHSHCH3 2-Propanethiol 1A'Cs
1566 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1567 H2OCH3OCH3 water dimethylether dimer 1AC1
1568 Li2F2 Lithium fluoride dimer   
1569 Na2Cl2 Disodium dichloride 1AgC2h
1570 C2F2 difluoroacetylene 1ΣgD∞h
1571 C2Cl2 dichloroacetylene 1ΣgC2h
1572 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1573 FNO2 Nitryl fluoride 1A1C2v
1574 FONO Nitrosyl hypofluorite 1A'CS cis
1575 ClNO2 Nitryl chloride 1A1C2v
1576 ClONO chlorine nitrite 1A'CS cis
1577 BrONO Bromine nitrite 1A'CS trans
1578 BrONO Bromine nitrite 1A'CS cis
1579 N2F2 (Z)-Difluorodiazene 1A1C2v
1580 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1581 CF2O Carbonic difluoride 1A1C2v
1582 CF2O+ Carbonic difluoride cation   
1583 COFCl Carbonic chloride fluoride 1A'Cs
1584 CCl2O Phosgene 1A1C2v
1585 Cl2CS Thiophosgene 1A1C2v
1586 COBr2 Carbonic dibromide 1A1C2v
1587 BF3 Borane, trifluoro- 1A'D3h
1588 BF3- Borane, trifluoro- anion 2A1D3h
1589 BF3- Borane, trifluoro- anion 2A1C3v
1590 BF3+ boron trifluoride cation 2A2'D3h
1591 BF3+ boron trifluoride cation 2B2C2v
1592 BF3+ boron trifluoride cation   
1593 AlF3 Aluminum trifluoride 1A1'D3h
1594 BClF2 Chlorodifluoroborane   
1595 AlF2Cl Aluminum chloride difluoride 1A1C2v
1596 ScF3 Scandium trifluoride 1A1'D3h
1597 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1598 BCl3 Borane, trichloro- 1A1'D3h
1599 BCl3+ Boron Trichloride cation   
1600 GaF3 Gallium trifluoride 1A1'D3h
1601 AlCl3 Aluminum trichloride 1A1'D3h
1602 GaCl3 Gallium trichloride 1A1'D3h
1603 BBr3 Boron tribromide 1A1'D3h
1604 ClO3- chlorate anion 1A1C3v
1605 CF3 Trifluoromethyl radical 2A1C3v
1606 CF3- Trifluoromethyl anion 1A1C3v
1607 CF3+ Trifluoromethyl cation 1A1'D3h
1608 CF2Cl difluorochloromethyl radical   
1609 SiF3 Silicon trifluoride radical 2A1C3v
1610 CFCl2 dichlorofluoromethyl radical   
1611 CCl3 Trichloromethyl radical 2A1C3
1612 CCl3- Trichloromethyl anion 1A1C3v
1613 CCl3+ Trichloromethyl cation 1A1'D3h
1614 SiCl3 trichlorosilyl radical 2A1C3v
1615 SiCl3+ trichlorosilyl cation 1A1'D3h
1616 CBr3 tribromomethyl radical   
1617 FOOF Perfluoroperoxide 1AC2
1618 ClO2F Chloryl fluoride 1A'Cs
1619 F2SO Thionyl Fluoride 1A'Cs
1620 ClOOCl Dichlorine dioxide 1AC2
1621 FSSF Difluorodisulfane 1AC2
1622 S2F2 Thio-thionyl fluoride 1A'Cs
1623 SOCl2 thionyl chloride 1A'Cs
1624 SSCl2 Thiothionyl chloride   
1625 SeOCl2 selenium oxychloride 1A'Cs
1626 NF3 Nitrogen trifluoride 1A1C3v
1627 NF3- Nitrogen trifluoride anion 2A1C3v
1628 NF3- Nitrogen trifluoride anion 2ACs
1629 NF3+ Nitrogen trifluoride cation 2A1C3v
1630 PF3 Phosphorus trifluoride 1A1C3v
1631 NCl3 nitrogen trichloride 1A1C3v
1632 AsF3 Arsenic trifluoride 1A1C3v
1633 PCl3 Phosphorus trichloride 1A1C3v
1634 SbF3 Antimony Trifluoride   
1635 AsCl3 Arsenous trichloride 1A1C3v
1636 SbCl3 Antimony Trichloride   
1637 NBr3 Nitrogen Tribromide 1A1C3v
1638 PBr3 Phosphorus tribromide 1A1C3v
1639 PI3 Phosphorus triiodide   
1640 ClSSCl Disulfur dichloride 1AC2
1641 SF3 Sulfur trifluoride 2A'Cs
1642 SF3 Sulfur trifluoride 2B1C2v
1643 ClF3 Chlorine trifluoride 1A1'D3h
1644 ClF3 Chlorine trifluoride 1A1C2v
1645 BrF3 Bromine trifluoride 1A1C2v
1646 IF3 iodone trifluoride   
1647 HClO3 Chloric Acid 1A'Cs
1648 HClO3 Chloric Acid 1AC1
1649 CHF3 Methane, trifluoro- 1A1C3v
1650 CHF2Cl difluorochloromethane 1A'Cs
1651 SiHF3 trifluorosilane   
1652 CHFCl2 fluorodichloromethane 1A'Cs
1653 CDCl3 trichloromethane-d 1A1C3v
1654 CHCl3 Chloroform 1A1C3v
1655 CHBrF2 Methane, bromodifluoro- 1A'Cs
1656 SiHCl3 Trichlorosilane 1A1C3v
1657 CHFClBr fluorochlorobromomethane 1AC1
1658 CHBrCl2 Methane, bromodichloro- 1A'Cs
1659 CHF2I difluoroiodomethane   
1660 CHBr2F dibromofluoromethane   
1661 CHFClI fluorochloroiodomethane   
1662 CHClBr2 Methane, dibromochloro- 1A'Cs
1663 CHBr3 bromoform 1A1C3v
1664 NF3H+ protonated nitrogen trifluoride 1A1C3v
1665 AsF3H+ Arsenic trifluoride, protonated   
1666 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1667 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1668 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1669 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1670 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1671 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1672 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1673 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1674 CH3COF Acetyl fluoride 1A'NULL
1675 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1676 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1677 CH3COCl Acetyl Chloride 1A'Cs
1678 C2H4F2 1,2-difluoroethane 1AgC2H anti
1679 C2H4F2 1,2-difluoroethane 1AC2 gauche
1680 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1681 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1682 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1683 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1684 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1685 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1686 CH2BrCH2Cl 1-bromo-2-chloroethane   
1687 CH2BrCH2Cl 1-bromo-2-chloroethane   
1688 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1689 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1690 CH2CHCH2F Allyl Fluoride   
1691 CH2CHCH2F Allyl Fluoride   
1692 CH3CHCHF trans-1-Fluoro-1-propene   
1693 C3H5Cl 1-Propene, 3-chloro- 1AC1
1694 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1695 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1696 CH2FCH2OH 2-fluoroethanol   
1697 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1698 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1699 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1700 CH2FCH2CH3 1-Fluoropropane   
1701 CH3CHFCH3 2-Fluoropropane 1A'Cs
1702 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1703 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1704 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1705 CH3CH2CH2Br n-propyl bromide 1A'Cs
1706 CH3CHBrCH3 i-propyl bromide 1A'Cs
1707 B5H9 pentaborane9   
1708 C5H4 pentatetraene   
1709 C5H5 cyclopentadienyl radical 2E1"D5h
1710 C5H5 cyclopentadienyl radical 2B1C2v
1711 C5H5- cylopentadienyl anion 1A1'D5h
1712 C5H6 1,3-Cyclopentadiene 1A1C2v
1713 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1714 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1715 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1716 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1717 C5H6 Cyclopropylacetylene 1A'C1
1718 C5H6 Propellane 1A1D3h
1719 C5H7 1,3-pentadienyl radical 2B1C2v
1720 C5H7 cyclopentenyl radical 2A2C2v
1721 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1722 C5H8 1,2-Pentadiene 1A'C1
1723 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1724 C5H8 1,3-Pentadiene, (E)- 1A'C1
1725 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1726 C5H8 1,4-Pentadiene 1AC2
1727 C5H8 1-pentyne 1A'Cs
1728 C5H8 2,3-Pentadiene 1AC1
1729 C5H8 Bicyclo[1.1.1]pentane   
1730 C5H8 Cyclobutane, methylene- 1A'Cs
1731 C5H8 Cyclopentene 1A'Cs
1732 C5H8 Ethenylcyclopropane 1A'Cs
1733 C5H10 1-Butene, 2-methyl- 1AC1
1734 C5H10 2-Butene, 2-methyl- 1A'Cs
1735 C5H10 2-Pentene, (E)- 1A'Cs
1736 C5H10 2-Pentene, (Z)- 1AC1
1737 C5H10 Cyclopentane 1AC1
1738 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1739 CH2CHCH2CH2CH3 1-pentene 1AC1
1740 CH2CHCH2CH2CH3 1-pentene 1AC1
1741 C5H11 2-Methylbut-2-yl radical 1AC1
1742 C5H12 Butane, 2-methyl- 1AC1
1743 C5H12 Pentane 1A1C2v
1744 C5H12 Propane, 2,2-dimethyl- 1A1Td
1745 Si(CH3)4 tetramethylsilane 1A1Td
1746 N2O3 Dinitrogen trioxide 1A'Cs
1747 C3H2N2 Malononitrile 1A1Cs
1748 CH2N4 1H-Tetrazole 1A'Cs
1749 C3H3N2 imidazolyl radical 2B1C2v
1750 C3H3N2- imidizolyl anion 1A1C2v
1751 C4H4N pyrrolide radical 2A2C2v
1752 C4H4N- pyrrolide anion 1A1C2v
1753 C3H4N2 1H-Imidazole 1A'Cs
1754 C3H4N2 1H-Pyrazole 1A'Cs
1755 C3H4N2 2H-Imidazole 1A1C2v
1756 C3H4N2 4H-Imidazole 1A'Cs
1757 C4H5N (E)-2-Butenenitrile 1A'Cs
1758 C4H5N (Z)-2-Butenenitrile 1A'Cs
1759 C4H5N 2H-pyrrole 1A'Cs
1760 C4H5N 3H-pyrrole 1A'Cs
1761 C4H5N Cyclopropanecarbonitrile 1A'Cs
1762 C4H5N Pyrrole 1A1C2v
1763 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1764 C4H6N+ pyrrole, beta-protonated 1A'Cs
1765 C4H6N+ pyrrole, protonated 1A1C2v
1766 C3H6N2 3-Aminopropionitrile 1A'Cs
1767 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1768 CH3CH2CH2CN Butanenitrile 1A'Cs
1769 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1770 C5H8 Spiropentane 1A1D2d
1771 C4H9N Cyclobutylamine 1A'Cs
1772 C4H9N Pyrrolidine 1A'Cs
1773 C3H10N2 1,2-Diaminopropane 1AC1
1774 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1775 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1776 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1777 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1778 NH(C2H5)2 diethylamine 1A'Cs
1779 NC4H12+ tetramethyl ammonium cation 1A1Td
1780 C3O2 Carbon suboxide 1ΣGD∞h
1781 C3O2 Carbon suboxide 1A1C2v
1782 C3O2+ Carbon suboxide cation 2ΠUD∞h
1783 B2O3 diboron trioxide   
1784 B2O3 diboron trioxide   
1785 MgCO3 Magnesium Carbonate 1A1C2v
1786 BeCO3 Beryllium Carbonate 1A1C2v
1787 CaCO3 Calcium Carbonate 1A1C2v
1788 CaCO3 Calcium Carbonate 1A'Cs
1789 ONONO Nitrosyl nitrite 1A1C2v
1790 PO4--- phosphate 1A1Td
1791 SO4-- sulfate 1A1Td
1792 HOONO2 peroxy nitric acid 1AC1
1793 HSO4- bisulfate anion 1A'Cs
1794 C3H2O2 Propiolic acid 1A'Cs
1795 CHOCOOH oxo acetic acid 1A'Cs
1796 CHOOCHO diformyl ether   
1797 H2SO4 Sulfuric acid 1AC1
1798 H2SeO4 Selenic acid 1AC2
1799 C3H3NO Isoxazole 1A'Cs
1800 C3H3NO Oxazole 1A'Cs
1801 C3H3NS Thiazole   
1802 CH3C(O)OO acetyl peroxy radical 1A'Cs
1803 CH3NO3 Methyl nitrate 1A'Cs
1804 H3PO4 Phosphoric Acid 1AC3
1805 C4H4O Furan 1A1C2
1806 C4H4O+ Furan cation 1A1C2
1807 CH3COCCH 3-butyn-2-one 1A'Cs
1808 C4H4S Thiophene 1A1C2v
1809 C4H4Se selenophene   
1810 C3H4O2 β–Propiolactone 1A'Cs
1811 C3H4O2 2-Propenoic acid 1A'Cs
1812 C3H4O2 Methyl glyoxal 1A'Cs
1813 C3H4O2 propanedial 1AC1
1814 C3H4O2 propenalol 1A'Cs
1815 HOCHCCHOH allenediol 1AC2
1816 C2H4O3 1,2,3-trioxolane 1A'Cs
1817 C2H4O3 trioxolane124 1AC2
1818 HOCH2COOH Hydroxyacetic acid 1ACs
1819 HOCH2COOH Hydroxyacetic acid 1AC1
1820 CH2CHCONH2 Acrylamide 1ACs
1821 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1822 CH3OCH2CN Methoxyacetonitrile 1AC1
1823 CH5N3S Hydrazinecarbothioamide 1AC1
1824 H2NCH2COOH Glycine 1A'Cs
1825 CH3SO2NH2 methanesulfonamide 1A'Cs
1826 C4H6O cis-2-butenal 1ACs
1827 C4H6O Cyclobutanone 1A1C2v
1828 C4H6O Furan, 2,3-dihydro- 1AC1
1829 C4H6O Furan, 2,5-dihydro- 1A1Cs
1830 CH2CHOCHCH2 Vinyl ether 1A1C2v
1831 CH2CHOCHCH2 Vinyl ether 1AC1
1832 CHOCHCHCH3 2-Butenal 1A'Cs
1833 C4H6S Thiophene, 2,3-dihydro- 1AC1
1834 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1835 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1836 C2H6N2O Urea, methyl- 1AC1
1837 C3H6O2 1,3-Dioxolane 1AC2
1838 C3H6O2 1,3-Dioxolane 1A'Cs
1839 C3H6O2 1,3-Dioxolane 1AC1
1840 CH3CH2COOH Propanoic Acid 1A'Cs
1841 CH3COOCH3 methyl acetate 1A'Cs
1842 HCOOC2H5 Ethyl formate 1A'Cs
1843 C2H6O2S Dimethyl sulfone 1A1C2v
1844 CH3SSSCH3 dimethyl trisulfide 1AC2
1845 C3H7NO dimethylformamide 1A'Cs
1846 C3H7NO dimethylformamide 1AC1
1847 C3H7NO Propanamide 1A'C1
1848 C2H3OC2H5 Ethene, ethoxy- 1AC1
1849 C4H8O Cyclobutanol 1A'C1
1850 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1851 CH3COCH2CH3 2-Butanone 1A'Cs
1852 CH3COCH2CH3 2-Butanone 1AC1
1853 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1854 CHOCH2CH2CH3 Butanal 1A'Cs
1855 C4H8S Thiophene, tetrahydro- 1AC1
1856 C3H8O2 1,3-Propanediol 1A1C1
1857 C3H8O2 1,3-Propanediol 1AC1
1858 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1859 C3H8O2 Methane, dimethoxy- 1AC2
1860 C3H8O2 Methane, dimethoxy- 1A1C2v
1861 C3H8O2 Propylene glycol 1AC1
1862 C3H8S2 1,3-Propanedithiol 1A1C1
1863 C4H10O 1-Butanol 1A'Cs
1864 C4H10O 1-Butanol 1AC1
1865 C4H10O 1-Propanol, 2-methyl- 1AC1
1866 C4H10O 2-Butanol, (.+/-.)- 1AC1
1867 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1868 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1869 C4H10O Ethoxy ethane 1A1C2v
1870 C4H10O Methyl propyl ether 1AC1
1871 C4H10O Propane, 2-methoxy- 1A'Cs
1872 C4H10O+ 1-Butanol cation 1A'Cs
1873 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1874 C2H5SC2H5 Diethyl sulfide 1A1C2v
1875 C4H9SH 1-Butanethiol   
1876 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1877 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1878 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1879 FNO3 Fluorine nitrate 1A'Cs
1880 ClONO2 Chlorine nitrate 1A'Cs
1881 BrONO2 Bromine nitrate 1A'Cs
1882 TiCl4 Titanium tetrachloride 1A1Td
1883 ClO4- perchlorate anion 1A1Td
1884 BF4- tetrafluoroboron anion 1A1Td
1885 ClFO3 Perchloryl fluoride 1A1Cs
1886 SO2F2 Sulfuryl fluoride 1A1C2v
1887 SO2Cl2 Sulfuryl chloride 1A1C2v
1888 F3NO Nitrogen trifluoride oxide 1A1C3v
1889 F3PO Phosphoryl fluoride 1A1C3v
1890 Cl3PO Phosphoryl chloride 1A1C3v
1891 CF4 Carbon tetrafluoride 1A1Td
1892 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1893 SiF4 Silicon tetrafluoride 1A1Td
1894 CF2Cl2 difluorodichloromethane 1A1C2v
1895 TiF4 Titanium tetrafluoride 1A1Td
1896 CFCl3 Trichloromonofluoromethane 1A1C3v
1897 CF3Br Bromotrifluoromethane 1A1C3v
1898 GeF4 Germanium tetrafluoride 1A1Td
1899 CCl4 Carbon tetrachloride 1A1Td
1900 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1901 SiCl4 Silane, tetrachloro- 1A1Td
1902 CBrCl2F bromodichlorofluoromethane   
1903 CF3I trifluoroiodomethane 1A1C3v
1904 CBrCl3 Methane, bromotrichloro- 1A1C3v
1905 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1906 GeCl4 Germanium Tetrachloride 1A1Td
1907 CBr2ClF dibromochlorofluoromethane   
1908 CBr2Cl2 dibromodichloromethane 1A1C2v
1909 CCl3I trichloroiodomethane   
1910 CFBr3 fluorotribromomethane 1A1C3v
1911 CFClBrI fluorochlorobromoiodomethane   
1912 CBr3Cl tribromochloromethane 1A1C3v
1913 CF2I2 difluorodiiodomethane   
1914 CBr4 Carbon tetrabromide 1A1Td
1915 CCl2I2 dichlorodiiodomethane   
1916 SiBr4 Silicon tetrabromide 1A1Td
1917 CI4 tetraiodomethane   
1918 SiI4 silicon tetraiodide   
1919 ClOF3 Chlorine trifluoride oxide 1A'Cs
1920 SF4 Sulfur tetrafluoride 1A1C2v
1921 SeF4 Selenium tetrafluoride   
1922 SCl4 Sulfur tetrachloride   
1923 C2HF3 Trifluoroethylene 1A'Cs
1924 C2HF3+ Trifluoroethylene cation 2A"Cs
1925 CHClCCl2 Trichloroethylene 1A'Cs
1926 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1927 HClO4 perchloric acid 1ACs
1928 HSO3F Fluorosulfonic acid 1AC1
1929 CF3OH trifluoromethanol 1A'Cs
1930 CH2ClCCCl 1,3-dichloropropyne   
1931 CHCl2CCH 3,3-dichloropropyne   
1932 CHCl2CHO dichloroacetaldehyde 1AC1
1933 CHCl2CHO dichloroacetaldehyde   
1934 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1935 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1936 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1937 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1938 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1939 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1940 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1941 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1942 SiCl3CH3 methyltrichlorosilane 1A1C3v
1943 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1944 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1945 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1946 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1947 CH2FCH2CH2F 1,3-difluoropropane   
1948 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1949 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1950 SiCl2(CH3)2 dichlorodimethylsilane 1A1C2v
1951 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1952 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1953 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1954 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1955 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1956 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1957 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1958 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1959 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1960 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1961 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1962 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1963 XeF4 Xenon tetrafluoride   
1964 C2H2N2O Furazan   
1965 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1966 NH3BF3 Amminetrifluoroboron 1A1C3v
1967 C6H2 hexatriyne 1ΣgD∞h
1968 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1969 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1970 C6H4 Benzyne 1A1C2v
1971 C6H5 phenyl 2A1C2v
1972 C6H5- phenyl anion 1A1C2v
1973 C6H6 Prismane   
1974 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1975 C6H6 2,4-Hexadiyne 1A1'D3h
1976 C6H6 2,4-Hexadiyne 1A1GD3d
1977 C6H6 Benzene 1A1gD6h
1978 C6H6 Dewar Benzene   
1979 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1980 C6H6 Trimethylenecycopropane 1A'D3h
1981 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1982 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1983 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1984 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1985 C6H8 1,4-Cyclohexadiene 1AgC2v
1986 C6H8 3-Methylenecyclopentene 1AC1
1987 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1988 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1989 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1990 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1991 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1992 C6H10 1,4-Hexadiene, (E)- 1AC1
1993 C6H10 1,4-Hexadiene, (Z)- 1AC1
1994 C6H10 1,5-Hexadiene 1AgC2
1995 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1996 C6H10 1-Hexyne 1A'Cs
1997 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1998 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1999 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
2000 C6H10 2-Hexyne 1A'C1
2001 C6H10 3-Hexyne 1A1C2v
2002 C6H10 cyclohexene 1AC2
2003 C6H10 Cyclopentene, 1-methyl- 1AC1
2004 C6H10 Cyclopentene, 3-methyl- 1AC1
2005 C6H10 Cyclopentene, 4-methyl- 1AC1
2006 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
2007 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
2008 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
2009 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
2010 C6H12 (E)-2-Hexene 1A'Cs
2011 C6H12 (E)-2-Hexene 1AC1
2012 C6H12 (E)-3-methylpent-2-ene 1AC1
2013 C6H12 (E)-hex-3-ene 1AGCi
2014 C6H12 (Z)-3-methylpent-2-ene 1AC1
2015 C6H12 (Z)-hex-2-ene 1AC1
2016 C6H12 (Z)-hex-2-ene 1AC1
2017 C6H12 (Z)-hex-3-ene 1AC2
2018 C6H12 2,3-dimethylbut-1-ene 1A'C2
2019 C6H12 3-methylenepentane 1AC1
2020 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
2021 C6H12 cis-1,2-dimethylcyclobutane 1AC1
2022 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
2023 C6H12 Cyclohexane 1A1gChair
2024 C6H12 Cyclohexane 1Atwist boat
2025 C6H12 Cyclopentane, methyl- 1AC1
2026 C6H12 Ethylcyclobutane 1AC1
2027 C6H12 hex-1-ene 1A'Cs
2028 C6H14 Butane, 2,2-dimethyl- 1A'C1
2029 C6H14 Butane, 2,3-dimethyl- 1AgC2h
2030 C6H14 Hexane 1AgC2h
2031 C6H14 Pentane, 2-methyl- 1AC1
2032 C6H14 Pentane, 3-methyl- 1A'Cs
2033 C4N2 2-Butynedinitrile 1ΣgD∞h
2034 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
2035 C4H2N2 Fumaronitrile 1AgC2h
2036 C2H2N4 sym-tetrazine 1AgD2h
2037 C3H3N3 1,3,5-Triazine 1A1'D3h
2038 CH3N5 5-Aminotetrazole 1AC1
2039 C4H4N2 1,3-Diazine 1A1C2v
2040 C4H4N2 Pyrazine 1AgD2h
2041 C4H4N2 Pyridazine 1A1C2v
2042 C4H4N2 Succinonitrile 1AgC2h
2043 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
2044 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
2045 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
2046 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
2047 C5H5N Pyridine 1A1C2v
2048 B3N3H6 borazine 1A1'D3h
2049 C6H6 Fulvene 1A1C2v
2050 C5H6N+ Pyridinium 1A1C2v
2051 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
2052 C5H7N (E)-2-Pentenenitrile 1A'Cs
2053 C5H7N (E)-3-Pentenenitrile 1AC1
2054 C5H7N (Z)-2-Pentenenitrile 1AC1
2055 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
2056 C5H7N Cyclobutanecarbonitrile 1A'Cs
2057 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
2058 C5H9N Butanenitrile, 2-methyl- 1AC1
2059 C5H9N Pentanenitrile 1A'Cs
2060 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
2061 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
2062 C5H11N Cyclopentanamine 1A'Cs
2063 C5H11N Piperidine 1A'NH equatorial
2064 C5H11N Piperidine 1A'NH axial
2065 C4H12N2 1,2-Butanediamine 1AC1
2066 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
2067 Li2CO3 Lithium Carbonate 1A1C2v
2068 Na2CO3 Sodium Carbonate 1A1C2v
2069 C2O4-- oxalate anion 1AgD2h
2070 C2O4-- oxalate anion 1A1D2d
2071 MgSO4 Magnesium Sulfate 1A1C2v
2072 N2O4 Dinitrogen tetroxide 1AgD2d
2073 C3H2O3 vinylene carbonate   
2074 C2H2O4 Oxalic Acid 1AgC2h
2075 C2H3NO3 Oxamic acid 1A'H out
2076 C2H3NO3 Oxamic acid 1A'H in
2077 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
2078 C2H4N2O2 Oxalamide 1AgC2h
2079 C2H4N2S2 Ethanedithioamide 1AGC2h
2080 C2H4CO3 Ethylene carbonate 1A1C2v
2081 C2H4CO3 Ethylene carbonate 1AC2
2082 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
2083 C3H4S3 1,3-Dithiolane-2-thione 1AC1
2084 C2H4O4 Formic acid dimer 1AGC2h
2085 C4H5NO 3-Methylisoxazole 1AC1
2086 C4H5NO Isoxazole, 5-methyl- 1AC1
2087 C4H5NS 4-Methylthiazole 1AC1
2088 C2H5NO3 Nitric acid, ethyl ester 1A'C1
2089 C5H6O 2H-Pyran   
2090 C5H6O 2-methylfuran 1AC1
2091 C5H6O 2-methylfuran 1A'Cs
2092 C5H6O 3-Methylfuran 1A'Cs
2093 C5H6O Pentadienal   
2094 C5H6S Thiophene, 2-methyl- 1A'Cs
2095 C5H6S Thiophene, 3-methyl- 1A'Cs
2096 C4H6O2 γ–Butyrolactone 1AC1
2097 C4H6O2 2,3-Butanedione 1AgC2h
2098 C4H6O2 2,3-Butanedione 1AC2
2099 C4H6O2 2,3-Butanedione 1AgCi
2100 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2101 C4H6O2 Crotonic Acid 1A'Cs
2102 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
2103 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
2104 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
2105 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
2106 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2107 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2108 C4H6OS Vinyl sulfoxide 1A'Cs
2109 CH6N4S Carbonothioic dihydrazide 1AC2
2110 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2111 C2H6N2O2 (E)-Azodioxymethane 1AGCi
2112 C2H6N2O2 Dimethylnitroamine 1AC1
2113 C3H6O3 1,3,5-Trioxane 1A1C1
2114 C3H6S3 1,3,5-Trithiane 1A1C3v
2115 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2116 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2117 C4H7NO 2-Pyrrolidinone 1AC1
2118 C4H7NO Ethoxyacetonitrile 1A'Cs
2119 C4H7NO Methacrylamide 1AC1
2120 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2121 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
2122 C3H7ONO Propyl nitrite 1A'Cs
2123 C3H7ONO Propyl nitrite 1AC1
2124 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2125 CH3CH(NH2)COOH Alanine 1AC1
2126 CH3NHCH2COOH Sarcosine 1AC1
2127 NH2CH2CH2COOH β–alanine 1AC1
2128 NH2COOC2H5 Urethane 1AC1
2129 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2130 C5H8O Cyclopentanone 1AC2
2131 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2132 C5H8O Methyl cyclopropyl ketone 1A'Cs
2133 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2134 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2135 NH2CONHC2H5 Urea, ethyl- 1AC1
2136 C4H8O2 1,3-Dioxane 1A'Cs
2137 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2138 C4H8O2 1,4-Dioxane 1AgC2h
2139 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2140 C4H8O2 Ethyl acetate 1A'Cs
2141 C4H8OS s-Ethyl thioacetate 1AC1
2142 C3H8O3 1,2,3-Propanetriol 1AC1
2143 C3H8O2S (Methylsulfonyl)ethane 1AC1
2144 C4H9NO Butanamide 1AC1
2145 C4H9NO Propanamide, 2-methyl- 1AC1
2146 C5H10O 2-Butanone, 3-methyl- 1AC1
2147 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2148 C5H10O 2-methylbutyraldehyde 1AC1
2149 C5H10O 2-Pentanone 1A'Cs
2150 C5H10O 2-Pentanone 1AC1
2151 C5H10O 3-Pentanone 1A1C2v
2152 C5H10O Cyclopentanol 1AC1
2153 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2154 C5H10O Pentanal 1A'C1
2155 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2156 C5H10S 3-Ethylthio-1-propene 1A'C1
2157 C5H10S Cyclopentanethiol 1AC1
2158 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2159 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2160 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2161 C4H10O2 1,3-Butanediol 1AC1
2162 C4H10O2 1,4-Butanediol 1AgC2h
2163 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2164 C4H10OS Diethyl sulfoxide 1AC1
2165 C4H10S2 1,4-Butanedithiol 1AgC2h
2166 C4H11NO Diethylhydroxylamine 1A'Cs
2167 C5H12O 1-Butanol, 2-methyl- 1AC1
2168 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2169 C5H12O 1-Pentanol 1A'Cs
2170 C5H12O 2-Butanol, 3-methyl- 1AC1
2171 C5H12O 2-Pentanol 1AC1
2172 C5H12O 3-Pentanol 1AC1
2173 C5H12O Butane, 1-methoxy- 1A'Cs
2174 C5H12O Propane, 1-ethoxy- 1A'Cs
2175 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2176 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2177 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2178 C5H12S 1-Pentanethiol 1A'C1
2179 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2180 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2181 C5H12S Butane, 1-(methylthio)- 1A'Cs
2182 C5H12S Ethyl propyl sulfide 1A'Cs
2183 C5H12S Propane, 2-(ethylthio)- 1A'C1
2184 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2185 C4F2 difluorobutadiyne   
2186 ClCOClCO Oxalyl chloride 1AGC2h
2187 CF3CN Acetonitrile, trifluoro- 1A1C3v
2188 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
2189 B2F4 Diboron tetrafluoride 1AGD2h
2190 B2F4 Diboron tetrafluoride 1A1D2d
2191 B2F4 Diboron tetrafluoride 1AD2
2192 B2Cl4 Diboron tetrachloride 1A1D2
2193 B2Cl4 Diboron tetrachloride 1AC1
2194 C2F4 Tetrafluoroethylene 1AgD2h
2195 C2F4+ Tetrafluoroethylene cation 2B3uD2h
2196 C2ClF3 Ethene, chlorotrifluoro-   
2197 CF2CCl2 difluorodichloroethylene 1A1C2v
2198 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2199 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2200 C2Cl4 Tetrachloroethylene 1AgD2h
2201 C2Br4 tetrabromoethene   
2202 CF3OF Trifluoromethylhypofluorite 1A'Cs
2203 SiF5- silicon pentafluoride anion   
2204 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2205 PF5 Phosphorus pentafluoride 1A1'D3h
2206 AsF5 Arsenic pentafluoride 1A1'D3h
2207 PCl5 Phosphorus pentachloride 1A1'C4v
2208 SF5 Sulfur pentafluoride 2A1C4v
2209 SF5 Sulfur pentafluoride 2A'Cs
2210 SF5+ pentafluoro sulfur cation 1A1'D3h
2211 BrF5 bromine pentafluoride 1A1C4v
2212 ClF5 chlorinepentafluoride 1A1C4v
2213 ClF5 chlorinepentafluoride 1A1'D3h
2214 IF5 pentafluoroiodine   
2215 CF3CHO trifluoroacetaldehyde 1A'Cs
2216 CCl3CHO trichloroacetaldehyde 1A'Cs
2217 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2218 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2219 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2220 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2221 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2222 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2223 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2224 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2225 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2226 CF3COOH trifluoroacetic acid 1A'Cs
2227 C4H3ClO Furan, 2-chloro 1A'Cs
2228 C4H3ClO Furan,3-chloro 1A'Cs
2229 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2230 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2231 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2232 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2233 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2234 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2235 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2236 C5H11Cl Pentane, 1-chloro- 1A'Cs
2237 C4H8O2 Butanoic acid 1AC1
2238 C6H5CH2 benzyl radical 2B1Cs
2239 C7H7 cycloheptatrienyl radical 2A2C2v
2240 C7H7 cycloheptatrienyl radical 2A"Cs
2241 C7H7+ cycloheptatrienyl cation 1A1'D7h
2242 C6H5CH3 toluene 1A'Cs
2243 C7H8 Norbornadiene 1A1C2v
2244 C7H12 Norbornane 1A1C2v
2245 C7H14 cycloheptane 1AC2
2246 C7H16 2-methylhexane 1AC1
2247 C7H16 3-methylhexane 1AC1
2248 C7H16 heptane 1A1C2v
2249 CH(CN)3 tricyanomethane   
2250 HN=C=C(CN)2 Dicyanoketenimine   
2251 C6H7N 2-Methylpyridine 1A'Cs
2252 C6H5NH2 aniline 1A'Cs
2253 C6H13N 2-Methylpiperidine 1AC1
2254 C6H13N cyclohexanamine 1AC1
2255 C6H15N triethylamine 1AC3
2256 N2O5 Dinitrogen pentoxide 1A'Cs
2257 N2O5 Dinitrogen pentoxide  C2
2258 C4H2O3 Maleic Anhydride 1A1C2v
2259 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2260 C5H4O2 furfural 1A'OCCO cis
2261 C5H4O2 furfural 1A'OCCO trans
2262 C6H5O phenoxy radical 2B1C2v
2263 C5H5NO 2(1H)-Pyridinone 1A'Cs
2264 C5H5NO 2(3H)-Pyridinone 1ACs
2265 C5H5NO 2(5H)-Pyridinone 1A'Cs
2266 C5H5NO 2-Pyridinol 1A'Cs
2267 C5H5NO 3(2H)-Pyridinone 1A'Cs
2268 C5H5NO 3(4H)-Pyridinone 1A'C1
2269 C5H5NO 3(6H)-Pyridinone 1A'Cs
2270 C5H5NO 3-Pyridinol 1A'Cs
2271 C5H5NO 4(1H)-Pryidinone 1A'Cs
2272 C5H5NO 4(3H)-Pryidinone 1A'Cs
2273 C5H5NO 4-Pyridinol 1A'Cs
2274 C6H5OH phenol 1A'Cs
2275 C6H6O 2,4-Cyclohexadienone 1ACs
2276 C6H6O 2,5-Cyclohexadienone 1A1C2v
2277 HO2CCHNH2CH2OH Serine 1AC1
2278 C7H10 Norbornene   
2279 C6H10O cyclohexanone 1A'Cs
2280 C6H12O hexanal 1A'Cs
2281 C6H12O Oxepane   
2282 C3H7OC3H7 di-n-propyl ether 1A1C2v
2283 C3H7OC3H7 di-n-propyl ether 1AC2
2284 F2CCCF2 tetrafluoroallene   
2285 CF3COO- trifluoro acetate anion 1A'Cs
2286 CF3COF trifluoroacetyl fluoride 1A'Cs
2287 CF3COCl trifluoroacetyl chloride 1A'Cs
2288 PF6 Hexafluorophosphate neutral 2B2C2v
2289 PF6- Hexafluorophosphate ion 1A1GOh
2290 SF6 Sulfur Hexafluoride 1A1GOh
2291 SeF6 Selenium hexafluoride 1A1GOh
2292 SF5Cl sulfur chloropentafluoride 1A1C4v
2293 CF3CHF2 pentafluoroethane 1A'Cs
2294 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2295 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2296 C6H5F Fluorobenzene 1A1C2v
2297 C6H5Cl chlorobenzene 1A1C2v
2298 C6H5Br bromobenzene 1A1C2v
2299 C8H6 Calicene 1A1C2v
2300 C6H5CCH phenylacetylene 1A1C2v
2301 C8H6 benzocyclobutadiene 1A1C2v
2302 C8H6 Pentalene 1AgC2h
2303 C6H5CHCH2 Styrene 1A'Cs
2304 C8H8 cubane 1A1GOh
2305 C8H8 cyclooctatetraene 1A1D2d
2306 C6H5CH2CH3 Ethylbenzene 1A'Cs
2307 CH3C6H4CH3 meta-xylene 1A'Cs
2308 CH3C6H4CH3 paraxylene 1AgC2h
2309 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2310 C8H14 Bicyclo[2.2.2]octane 1A1D3
2311 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2312 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3
2313 C8H18 Octane 1AGC2h
2314 C6H5CN phenyl cyanide 1A1C2v
2315 C6H12N2 Triethylenediamine 1A1'D3h
2316 C6H12N2 Triethylenediamine 1A1D3
2317 S4N4 Tetrasulfur tetranitride   
2318 S8 Octasulfur 1A1D4d
2319 C6H4O2 parabenzoquinone 1AgD2h
2320 C4H4N2O2 Uracil 1A'Cs
2321 C6H5CHO benzaldehyde 1A'Cs
2322 C6H5OCH3 Anisole 1A'Cs
2323 C5H9NO2 Proline 1AC1
2324 C6H12O2 Methyl pivalate 1AC1
2325 C6H12O2 Hexanoic acid 1A1Cs
2326 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2327 C4F4 tetrafluorcyclobutadiene 1AGC2h
2328 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2329 CF3CF2Cl pentafluorochloroethane 1A'Cs
2330 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2331 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2332 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2333 C2F6 hexafluoroethane 1A1gD3d
2334 C2Cl6 hexachloroethane 1A1gD3d
2335 C6H4F2 orthodifluorobenzene 1A1C2v
2336 C6H4F2 1,4-difluorobenzene 1AgD2h
2337 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2338 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2339 C6H4Cl2 1,4-dichlorobenzene   
2340 C6H5NO nitrosobenzene 1A'Cs
2341 C9H8 Indene 1A'Cs
2342 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2343 C9H12 n-propyl benzene 1A'Cs
2344 C9H20 Nonane 1A1C2v
2345 C(CN)4 tetracyanomethane 1A1Td
2346 C5H4N4 purine 1ACs
2347 C8H7N Indole 1A'Cs
2348 C3H3N3O3 cyanuric acid 1A1'D3h
2349 C6H5NO2 Nitrobenzene 1A1C2v
2350 C6H5COOH benzoic acid 1A'Cs
2351 CH3COC6H5 acetophenone 1AC1
2352 CH3COC6H5 acetophenone 1A'Cs
2353 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2354 C3F6 hexafluoropropene   
2355 C6H3F3 Benzene trifluoride 123 1A1C2v
2356 C8H18O 1-Octanol   
2357 C10H8 Azulene 1A1C2v
2358 C10H8 Azulene 1A'Cs
2359 C10H8 naphthalene 1AgD2h
2360 C10H10 bullvalene   
2361 C10H16 adamantane 1A1Td
2362 C6N4 Tetracyanoethylene 1AGD2h
2363 C6N4- tetracyanoethylene anion 2B2GD2h
2364 C10H22 Decane 1AGC2h
2365 C4F6 perfluorobutadiene 1AgC2h
2366 C4F6 perfluorobutadiene 1AC2
2367 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2368 C3F8 perfluoropropane 1A1C2v
2369 Fe(C5H5)2 ferrocene 1A1'D5h
2370 B12H12-- Dodecahydrododecaborate(2-)   
2371 C12H8 Acenaphthylene 1A1C2v
2372 C12H8 biphenylene 1AgD2h
2373 C12H10 biphenyl 1AD2
2374 C12H10 Heptalene 1AC2
2375 C6H12O6 Inositol 1A1GD3d
2376 C6F6 hexafluorobenzene 1A1GD6h
2377 C13H10 Fluorene   
2378 C14H10 Anthracene 1AgD2h
2379 C14H10 Phenanthrene 1A1C2v
2380 C14H14 Bibenzyl 1AC2
2381 C12H10N2 azobenzene 1AGC2h
2382 C6H5COC6H5 benzophenone 1A1C2v
2383 C6H5COC6H5 benzophenone 1AC2
2384 C16H10 Pyrene 1AgD2h
2385 C19H16 Triphenylmethane 1AC3
2386 C24H12 Coronene 1A1GD6h

Species NOT done yet
count Species Name file name problem
1 Cr Chromium atom cr  
2 CrH+ Chromium hydride cation crh+  
3 Mn Manganese atom mn  
4 Co Cobalt atom cobalt  
5 Ni Nickel atom ni  
6 NaK+ Sodium Potassium diatomic cation nak+  
7 SbN Antimony nitride sbn  
8 KI Potassium Iodide ki  
9 ZnF+ Zinc monofluoride cation znf+  
10 SbF Antimony monofluoride sbf  
11 SbCl Antimony monochloride sbcl  
12 C3H7+ cyclopropane, protonated c3h7+  
13 HCNN diazomethyl radical hcnn  
14 NH2BHNH2 diaminoborane nh2bhnh2  
15 NH2CH2NH3+ diaminoethane, protonated pdam  
16 CS2H+ Carbon disulfide, protonated cs2h+  
17 HNNO nitrosoazane hnno  
18 CH3NO nitrosomethane ch3no  
19 NH3CHO+ Formamide, N-Protonated nh3cho+  
20 CH3CHOH+ acetaldehyde, protonated ch3choh+  
21 FNS Thionitrosyl fluoride fns  
22 HFCO+ formyl fluoride cation hfco+  
23 CH3SiFH2 fluoromethylsilane ch3sifh2  
24 B(CH3)3 trimethylborane bme3  
25 C3H7N Azetidine azet  
26 Li2O2 dilithium dioxide li2o2  
27 C2H2CO cyclopropenone c2h2co  
28 HCCCHO 2-propynal hcccho  
29 H2CS3 thiocarbonic acid h2cs3  
30 C2H3NO Nitrosoethylene c2h3no  
31 CH3COHCH3+ acetone, protonated acetoneh+  
32 Na2F2 Sodium Fluoride Dimer na2f2  
33 AlBr3 Aluminum Bromide albr3  
34 ClO3 Chlorine trioxide clo3  
35 BrO3- Bromate anion bro3-  
36 SiF3+ Silicon trifluoride cation sif3+  
37 AsBr3 Arsenic tribromide asbr3  
38 NI3 Nitrogen triiodide ni3  
39 CHCl2I dichloroiodomethane chcl2i  
40 CHI3 Iodoform chi3  
41 C2H2ClF 1-chloro-1-fluoroethylene c2h2clf  
42 CHFCHCl (E)-1-chloro-2-fluoroethene chfchcle  
43 CHFCHClz (Z)-1-Chloro-2-fluoroethene chfchclz  
44 C2H2Br2 1,1-dibromoethene c2h2br2  
45 CH2FCHO Fluoroacetaldehyde ch2fcho  
46 CH2CFCH3 2-fluoropropene 2fpro  
47 C3H9O+ trimethyl oxonium cation c3h9o+  
48 CH3CCCH2CH3 2-Pentyne 2pentyne  
49 C2H3N3 1H-1,2,4-Triazole c288880  
50 CH2CHCH2CN Allylcyanide ch2chch2cn  
51 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
52 C4H8O Furan, tetrahydro- thf  
53 CCl4+ Carbon tetrachloride cation ccl4+  
54 CBr3I tribromoiododmethane cbr3i  
55 GeBr4 Germanium tetrabromide gebr4  
56 CHClCCHCl 1,3-dichloroallene chclcchcl  
57 NH3BCl3 Amminetrichloroboron nh3bcl3  
58 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
59 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
60 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
61 C4H9F 1-fluorobutane butaf1  
62 CH3CHFCH2CH3 2-fluorobutane butaf2  
63 C6H6 3,4-Dimethylenecyclobutene cb34m  
64 C6H6 Benzvalene bv  
65 C6H6+ Benzene cation c6h6+  
66 C6H7+ benzene, protonated c6h7+  
67 C6H8 1,3-Cyclohexadiene cyhexadiene13  
68 C6H12 2,3-dimethyl-but-2-ene tmeet  
69 C5H5N E-2,4-pentadienenitrile bdcn  
70 C4H4O2 2(5H)-Furanone furanone  
71 C5H12S 2-Butanethiol, 2-methyl- c1679090  
72 C2FCl3 fluorotrichloroethene c2fcl3  
73 SbCl5 Antimony pentachloride sbcl5  
74 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
75 C7H8 cycloheptatriene cht  
76 C7H8 Quadricyclane qucy  
77 C6H5SH Benzenethiol phsh  
78 C5H8O2 Acetylacetone acac  
79 C4H8O2S Sulfolane sulfolane  
80 CH(C2H3)3 trivinyl methane tvm  
81 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
82 CCl3CHCl2 pentachloroethane ccl3chcl2  
83 C8H16 cyclooctane cyclooct  
84 C4O4-- squarate dianion c4o4--  
85 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
86 IF7 Iodine heptafluoride if7  
87 C6H4F2 metadifluorobenzene mdfb  
88 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
89 S2F10 disulphur decafluoride s2f10  
90 C18H12 Tetracene tetracene