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List of which calculations are completed at HF /CEP-31G

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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 HeH+ Helium hydride cation 1ΣC∞v
12 Li Lithium atom 2SKh
13 Li- Lithium atom anion 1SKh
14 Na Sodium atom 2SKh
15 Na- Sodium atom anion 1SKh
16 K Potassium atom 2SKh
17 K- Potassium atom anion 1SKh
18 Cu Copper atom 2SKh
19 Cu- Copper atom anion 1SKh
20 Cu+ Copper atom cation 1SKh
21 LiH Lithium Hydride 1ΣC∞v
22 LiH- lithium hydride anion 2ΣC∞v
23 LiH+ lithium hydride cation 2ΣC∞v
24 NaH sodium hydride 1ΣC∞v
25 NaH- sodium hydride anion 2ΣC∞v
26 NaH+ sodium hydride cation 2ΣC∞v
27 KH Potassium hydride 1ΣC∞v
28 KH+ Potassium hydrogen cation 2ΣC∞v
29 CuH Copper monohydride 1ΣC∞v
30 Be Beryllium atom 1SKh
31 Be- Beryllium atom anion 2PKh
32 Be+ Beryllium atom cation 2SKh
33 Mg Magnesium atom 1SKh
34 Mg- Magnesium atom anion 2PKh
35 Mg+ Magnesium atom cation 2SKh
36 Ca Calcium atom 1SKh
37 Ca+ Calcium atom cation 2SKh
38 Zn Zinc atom 1SKh
39 BeH beryllium monohydride 2ΣC∞v
40 BeH- berylium monohydride anion 1ΣC∞v
41 BeH+ beryllium monohydride cation 1ΣC∞v
42 MgH magnesium monohydride 2ΣC∞v
43 MgH- magnesium monohydride anion 1ΣC∞v
44 MgH+ magnesium monohydride cation 1ΣC∞v
45 CaH Calcium monohydride 2ΣC∞v
46 CaH+ Calcium monohydride cation 2ΣC∞v
47 TiH Titanium monohydride 4ΦC∞v
48 ZnH Zinc monohydride 2ΣC∞v
49 ZnH+ Zinc, protonated   
50 BeH2 beryllium dihydride 1ΣgD∞h
51 BeH2+ Beryllium dihydride cation 2ΣC∞v
52 BeH2+ Beryllium dihydride cation 2ΣuD∞h
53 BeH2+ Beryllium dihydride cation   
54 MgH2 magnesium dihydride 1ΣgD∞h
55 CaH2 Calcium Hydride 1ΣgD∞h
56 ZnH2 Zinc hydride 1ΣgD∞h
57 B Boron atom 2PKh
58 B Boron atom 4PKh
59 B- Boron atom anion 3PKh
60 B+ Boron atom cation 1SKh
61 Al Aluminum atom 2PKh
62 Al- Aluminum atom anion 3PKh
63 Al+ Aluminum atom cation 1SKh
64 Sc Scandium atom 2DKh
65 Sc+ Scandium cation 3DKh
66 Ga Gallium atom 2P 
67 Ga- Gallium atom anion 3POh
68 Ga+ Gallium atom cation 1S 
69 BH Boron monohydride 1ΣC∞v
70 BH Boron monohydride 3ΠC∞v
71 BH- boron monohydride anion 2ΠC∞v
72 BH- boron monohydride anion 4ΣC∞v
73 BH+ boron monohydride cation 2ΣC∞v
74 AlH aluminum monohydride 1ΣC∞v
75 AlH- aluminum monohydride anion 2ΠC∞v
76 AlH+ aluminum monohydride cation 2ΣC∞v
77 ScH Scandium monohydride 1ΣC∞v
78 ScH+ Scandium monohydride cation 2ΣC∞v
79 GaH Gallium monohydride 1ΣC∞v
80 GaH+ Gallium monohydride cation 2ΣC∞v
81 BH2 boron dihydride 2A1C2v
82 BH2- boron dihydride anion 3B1C2v
83 BH2- boron dihydride anion 1A1C2v
84 BH2+ Boron dihydride cation 1ΣgD∞h
85 AlH2 aluminum dihydride 2A1C2v
86 AlH2- aluminum dihydride anion 1A1C2v
87 AlH2+ aluminum dihydride cation 1ΣgD∞h
88 BH3 boron trihydride 1A1'D3h
89 BH3- boron trihydride anion 2A2"D3h
90 BH3+ boron trihydride cation 2E'D3h
91 BH3+ boron trihydride cation 2B2C2v
92 BH3+ boron trihydride cation  C2v
93 AlH3 aluminum trihydride 1A1'D3h
94 AlH3- aluminum trihydride anion 2A2"D3h
95 AlH3- aluminum trihydride anion  C3v
96 AlH3+ aluminum trihydride cation 2ED3h
97 AlH3+ aluminum trihydride cation 2A1C2v
98 ScH3 Scandium trihydride 1A1'D3h
99 ScH3 Scandium trihydride 1A1C3v
100 GaH3 Gallium trihydride 1A1'D3h
101 BH4 borohydride 2B2C2v
102 BH4- borohydride anion 1A1Td
103 AlH4- Aluminum tetrahydride anion 1A1Td
104 C Carbon atom 3P0Kh
105 C Carbon atom 3P1Kh
106 C- Carbon atom anion 4SKh
107 C- Carbon atom anion 2DKh
108 C+ Carbon atom cation 2PKh
109 Si Silicon atom 3PKh
110 Si Silicon atom 1SKh
111 Si- Silicon atom anion 4SKh
112 Si+ Silicon atom cation 2PKh
113 Ti Titanium atom 3FKh
114 Ge Germanium atom 3PKh
115 Ge- Germanium anion 4SKh
116 Ge+ Germanium cation 2PKh
117 Sn Tin atom   
118 Sn+ Tin cation   
119 CH Methylidyne 2Π1/2C∞v
120 CH Methylidyne 4Σ-C∞v
121 CH- methylidyne anion 3ΣC∞v
122 CH+ Methylidyne cation 1ΣC∞v
123 SiH Silylidyne 2ΠC∞v
124 SiH- silicon monohydride anion 3ΣC∞v
125 SiH+ silicon monohydride cation 1ΣC∞v
126 GeH germylidene 2ΠC∞v
127 GeH+ Germaniun monohyrdide cation 1ΣC∞v
128 CH2 Methylene 3B1C2v
129 CH2 Methylene 3ΣGD∞h
130 CH2 Methylene 1A1C2v
131 CH2- methylene anion 2B1C2v
132 CH2+ methylene cation 2A1C2v
133 CH2+ methylene cation 2ΠD∞h
134 SiH2 silicon dihydride 1A1C2v
135 SiH2 silicon dihydride 3B1C2v
136 SiH2- silicon dihydride anion 2B1C2v
137 SiH2+ silicon dihydride cation 2A1C2v
138 GeH2 germylene 1A1C2v
139 GeH2- germylene anion 2B1C2v
140 CH3 Methyl radical 2A1D3h
141 CH3- methyl anion 1A1C3v
142 CH3+ methyl cation 1A1'D3h
143 SiH3 Silyl radical 2A1C3v
144 SiH3- Silyl anion 1A1C3v
145 SiH3+ Silyl cation 1A1'D3h
146 GeH3 Germyl radical 2A1C3v
147 GeH3+ germyl cation 1A1'D3h
148 CD4 methane-d4 1A1Td
149 CH2D2 methane-d2 1A1C2v
150 CH3D methane-d 1A1C3v
151 CH4 Methane 1A1Td
152 CH4- Methane anion 2A1Td
153 CH4- Methane anion 2A1C3v
154 CH4+ Methane cation 2B1C2v
155 CH4+ Methane cation 2T2Td
156 CH4+ Methane cation 2B2D2d
157 CHD3 methane-d3 1A1C3v
158 SiH2D2 silane-d2   
159 SiH4 Silane 1A1Td
160 GeH4 Germane 1A1Td
161 SnH4 Stannane   
162 SiH5+ Silane, protonated   
163 N Nitrogen atom 4SKh
164 N- Nitrogen atom anion 3SKh
165 N+ Nitrogen atom cation 3PKh
166 P Phosphorus atom 4SKh
167 P- Phosphorus atom anion 3PKh
168 P+ Phosphorus atom cation 3PKh
169 V Vanadium atom 4FKh
170 V+ Vanadium atom cation 5DKh
171 As Arsenic atomic 4SKh
172 As- Arsenic anion 3PKh
173 As+ Arsenic cation 3PKh
174 Sb Antimony atom   
175 NH Imidogen 3Σ-C∞v
176 NH Imidogen 1Σ+C∞v
177 NH- Imidogen anion 2ΠC∞v
178 NH+ imidogen cation 2ΠC∞v
179 PH phosphorus monohydride 3Σ-C∞v
180 PH phosphorus monohydride 1ΔC∞v
181 PH- phosphorus monohydride anion 2ΠC∞v
182 PH+ phosphorus monohydride cation 2ΠC∞v
183 AsH Arsenic monohydride 3ΣC∞v
184 AsH Arsenic monohydride 1ΣC∞v
185 AsH+ Arsenic monohydride cation 2ΠC∞v
186 SbH Antimony monohydride   
187 ND2 Amidogen-d2 2B1C2v
188 NH2 Amino radical 2B1C2v
189 NH2- amino anion 1A1C2v
190 NH2+ Amino cation 3B1C2v
191 NH2+ Amino cation 1A1C2v
192 PH2 Phosphino radical 2B1C2v
193 PH2- Phosphino anion 1A1C2v
194 PH2+ Phosphino cation 1A1C2v
195 AsH2 Arsenic dihydride 2A1C2v
196 AsH2+ Arsenic dihydride cation 1A1C2v
197 ND3 Ammonia-d3 1A1C3v
198 NH3 Ammonia 1A1C3v
199 NH3- Ammonia anion 2A1C3v
200 NH3+ ammonia cation 2A2"D3h
201 PH3 Phosphine 1A1C3v
202 PH3+ Phosphine cation 2A1C3v
203 AsH3 Arsine 1A1C3v
204 AsH3+ Arsine cation 2A1C3v
205 SbH3 Stibine   
206 AsH4+ Arsonium   
207 NH4 Ammonium radical   
208 NH4+ ammonium cation 1A1Td
209 PH4 Phosphoranyl radical   
210 PH4+ phosphonium cation   
211 O Oxygen atom 3SKh
212 O- Oxygen atom anion 2PKh
213 O+ Oxygen atom cation 4SKh
214 S Sulfur atom 3PKh
215 S Sulfur atom   
216 S- Sulfur atom anion 2PKh
217 S+ Sulfur atom cation 4SKh
218 Se Selenium atom 3PKh
219 Se- Selenium atom anion 2PKh
220 Se+ Selenium atom cation 4SKh
221 Te Tellurium atom   
222 Te+ Tellurium atom cation   
223 DO Hydroxyl-d 2ΠC∞v
224 OH Hydroxyl radical 2ΠC∞v
225 OH- hydroxide anion 1ΣC∞v
226 OH+ hydoxyl cation 3ΣC∞v
227 OH+ hydoxyl cation 1ΣC∞v
228 DS Mercapto-d 2ΠC∞v
229 HS Mercapto radical 2ΠC∞v
230 HS- mercapto anion 1ΣC∞v
231 HS+ sulfur monohydride cation 3ΣC∞v
232 CrH Chromium hydride 6ΣC∞v
233 CrH+ Chromium hydride cation 5ΣC∞v
234 HSe Selenium monohydride 2ΠC∞v
235 HSe- selenium monohydride anion 1ΣC∞v
236 HSe+ selenium monohydride cation 3ΣC∞v
237 HSe+ selenium monohydride cation 1ΣC∞v
238 TeH Telluryl radical   
239 D2O Deuterium oxide 1A1C2v
240 H2O Water 1A1C2v
241 H2O- water anion 2A1C2v
242 H2O- water anion 2A'Cs
243 H2O+ water cation 2B1C2v
244 HDO Water-d1 1A1C2v
245 D2S Hydrogen sulfide-d2 1A1C2v
246 H2S Hydrogen sulfide 1A1C2v
247 H2S- Hydrogen sulfide anion 2A'Cs
248 H2S+ Hydrogen sulfide cation 2B1C2v
249 H2Se Hydrogen selenide 1A1C2v
250 H2Se+ Hydrogen selenide cation 2B1C2v
251 H2Te Hydrogen Telluride   
252 H3O+ hydronium cation 1A1C3v
253 H3S+ Sulfonium cation 1A1C3v
254 H3Se+ Hydrogen Selenide, protonated 1A1C3v
255 F Fluorine atom 2PKh
256 F- Fluorine atom anion 1SKh
257 F+ Fluorine atom cation 3SKh
258 F+ Fluorine atom cation 1DKh
259 Cl Chlorine atom 2PKh
260 Cl- Chlorine atom anion 1SKh
261 Cl+ Chlorine atom cation 3PKh
262 Cl+ Chlorine atom cation 1DKh
263 Br Bromine atom 2PKh
264 Br- Bromine atom anion 1SKh
265 Br+ Bromine atom cation 3PKh
266 I Iodine atom 2PKh
267 I- Iodine atom anion 1SKh
268 I+ Iodine atom cation 3PKh
269 DF Hydrofluoric acid-d 1ΣC∞v
270 HF Hydrogen fluoride 1ΣC∞v
271 HF- hydrogen fluoride anion 2ΣC∞v
272 HF+ hydrogen fluoride cation 2ΠC∞v
273 DCl Hydrochloric acid-d 1ΣC∞v
274 HCl Hydrogen chloride 1ΣC∞v
275 HCl- hydrogen chloride anion 2ΣC∞v
276 HCl+ hydrogen chloride cation 2ΠC∞v
277 HBr hydrogen bromide 1ΣC∞v
278 HBr- hydrogen bromide anion 2ΣC∞v
279 HBr+ hydrogen bromide cation 2ΠC∞v
280 HI Hydrogen iodide 1ΣC∞v
281 H2F+ dihydrogen fluoride cation 1A1C2v
282 H2Cl+ dihydrogen monochloride cation 1A1C2v
283 H2Br+ protonated hydrogen bromide 2A1C2v
284 H2I+ Iodonium   
285 Ne Neon atom 1SKh
286 Ne Neon atom   
287 Ne- Neon atom anion 2SKh
288 Ne+ Neon atom cation 2PKh
289 Ar Argon atom 1SKh
290 Ar- Argon atom anion 2SKh
291 Ar+ Argon atom cation 2PKh
292 Kr Krypton atom 1SKh
293 Kr+ Krypton cation 2PKh
294 Xe Xenon atom 1SKh
295 HeLi+ Helium Lithium cation   
296 NeH neon hydrogen 2ΣC∞v
297 NeH+ neon hydrogen cation 1ΣC∞v
298 ArH+ Argon hydride cation 1ΣC∞v
299 KrH+ Protonated Krypton 1ΣC∞v
300 XeH+ Xenon, protonated 1ΣC∞v
301 H2Ar H2 Ar dimer 1ΣC∞v
302 Li2 Lithium diatomic 1ΣgD∞v
303 Li2- lithium diatomic anion 2ΣuD∞h
304 Li2+ lithium diatomic cation 2ΣgD∞h
305 NaLi lithium sodium 1ΣC∞v
306 NaLi- lithium sodium anion 2ΣC∞v
307 LiK Lithium Potassium 1ΣC∞v
308 Na2 Sodium diatomic 1ΣgD∞h
309 Na2- sodium diatomic anion 2ΣuD∞h
310 Na2+ sodium diatomic cation 2ΣgD∞h
311 NaK Sodium Potassium 1ΣC∞v
312 NaK+ Sodium Potassium diatomic cation 1
313 K2 Potassium diatomic 1ΣgD∞h
314 Cu2 Copper diatomic 1ΣgD∞h
315 LiBe Lithium Beryllium 2ΣC∞v
316 LiMg Lithium magnesium 2ΣC∞v
317 NaBe Sodium Beryllium 2ΣC∞v
318 NaMg Sodium Magnesium 2ΣC∞v
319 Be2 Beryllium diatomic 1ΣgD∞h
320 Be2 Beryllium diatomic 3ΠgD∞h
321 Be2- Beryllium diatomic anion 2ΠuD∞h
322 Be2+ Beryllium diatomic cation 2ΣuD∞h
323 BeMg Beryllium Magnesium 1ΣC∞v
324 Mg2 Magnesium diatomic 1ΣgD∞h
325 Mg2- magnesium diatomic anion 2ΠUD∞h
326 Mg2+ magnesium diatomic cation 2ΣuD∞h
327 Ca2 Calcium diatomic 1ΣGD∞h
328 LiB Lithium boride 3ΠC∞v
329 LiAl Lithium Aluminum   
330 NaAl Sodium aluminum 1ΣC∞v
331 BeB Beryllium monoboride 2ΠC∞v
332 B2 Boron diatomic 3ΣgD∞h
333 B2 Boron diatomic 1ΣgD∞h
334 B2 Boron diatomic 5ΣuD∞h
335 B2- Boron diatomic anion 4ΣgD∞h
336 B2+ Boron diatomic cation 2ΠD∞h
337 BAl Boron Aluminum 3ΣC∞v
338 Al2 Aluminum diatomic 3ΣgD∞h
339 Al2 Aluminum diatomic 1ΣgD∞h
340 Al2- aluminum diatomic anion 4ΣgD∞h
341 Al2+ aluminum diatomic cation 2ΣgD∞h
342 BGa Boron Gallium 3ΣC∞v
343 AlGa Aluminum Gallium 3ΣC∞v
344 AlGa Aluminum Gallium 1ΣC∞v
345 Ga2 Gallium diatomic 3Piu 
346 HBBH Diborane(2) 3ΣGD∞h
347 LiBH4 Lithium borohydride 1A1C3v
348 B2H4 Diborane(4) D2d 1A1D2d
349 HBHHBH Diborane(4) C2V 1A1C2v
350 B2H6 Diborane 1AgD2h
351 B2H6+ Diborane cation   
352 Al2H6 dialane 1AGD2h
353 Ga2H6 digallane 1AGD2h
354 LiC Lithium Carbide 4ΣC∞v
355 BeC Beryllium Carbide 3Σ-C∞v
356 BeC Beryllium Carbide   
357 CaC Calcium monocarbide   
358 BC boron monocarbide 4Σ-C∞v
359 BC boron monocarbide 2ΠC∞v
360 BC- boron monocarbide anion 3ΠuC∞v
361 BC- boron monocarbide anion 1Σg+C∞v
362 BC+ boron monocarbide cation 3ΣC∞v
363 BC+ boron monocarbide cation 1ΣC∞v
364 AlC Aluminum carbide 4ΣC∞v
365 BSi Boron silicide 4ΣC∞v
366 BSi Boron silicide 2ΣC∞v
367 C2 Carbon diatomic 1Σg+D∞h
368 C2 Carbon diatomic 3ΠuD∞h
369 C2- carbon diatomic anion 2ΣgD∞h
370 C2+ carbon diatomic cation 4ΣgD∞h
371 C2+ carbon diatomic cation 2ΠD∞h
372 SiC silicon monocarbide 3ΣC∞v
373 SiC silicon monocarbide 1ΣC∞v
374 SiC- silicon monocarbide anion 2ΣgC∞v
375 Si2 Silicon diatomic 3ΣgD∞h
376 Si2 Silicon diatomic 1ΣgD∞h
377 Si2- silcon diatomic anion 2ΣgD∞h
378 Si2+ silcon diatomic cation 2ΠD∞h
379 GeC Germanium monocarbide 1ΣC∞v
380 GeC Germanium monocarbide   
381 SiGe Silicon Germanium   
382 Ge2 Germanium diatomic 3ΣgD∞h
383 C2H Ethynyl radical 2ΣC∞v
384 C2H- Ethynyl anion 1ΣC∞v
385 C2H+ Ethynyl cation 3ΠC∞v
386 C2H+ Ethynyl cation 1ΣC∞v
387 ZnCH2 Zinc methylene 3B1C2v
388 ZnCH2 Zinc methylene 1A1C2v
389 ZnCH2 Zinc methylene 1A'Cs
390 C2H2 Acetylene 1ΣgD∞h
391 C2H2+ acetylene cation 2ΠuD∞h
392 C2H2+ acetylene cation   
393 CCH2 vinylidene 1A1C2v
394 CCH2 vinylidene 3B2C2v
395 H2CC- vinylidene anion   
396 HCCH- acetylene anion   
397 HCCH- acetylene anion   
398 Si2H2 disilyne   
399 Si2H2 disilyne   
400 Si2H2 disilyne   
401 Si2H2 disilyne   
402 CH3Li methyl lithium 1A1C3v
403 CuCH3 monomethyl copper 1A1C3v
404 ZnCH3 Zinc monomethyl 2A1C3v
405 CH2BH methyleneborane 1A1C2v
406 C2H3 vinyl 2A'Cs
407 C2H3- vinyl anion 1A'Cs
408 C2H3+ vinyl cation 1A1C2V bridging H
409 C2H3+ vinyl cation 1A1C2V HCCH2
410 C2H4 Ethylene 1AgD2h
411 C2H4- Ethylene anion 2B2gD2h
412 C2H4- Ethylene anion 2AgC2h
413 C2H4+ Ethylene cation 2B3uD2h
414 C2H4+ Ethylene cation 2B3D2
415 CH3CH methylmethylene 3A"Cs
416 CH2SiH2 silaethylene 1A1C2v
417 Si2H4 Disilene   
418 Si2H4 Disilene   
419 Si2H4 Disilene   
420 CH3BH2 methylborane 1A'Cs
421 C2H5 Ethyl radical 2A'Cs
422 C2H5- Ethyl anion 1A'Cs
423 C2H5+ Ethyl cation 1A1C2v
424 C2H5+ Ethyl cation 1A'Cs
425 C2H6 Ethane 1A1gD3d
426 C2H6 Ethane 1A1'D3h
427 C2H6+ ethane cation 2BgC2h
428 C2H6+ ethane cation 2AgCi
429 CH3SiH3 methyl silane 1A1C3
430 Si2H6 disilane 1EuD3d
431 GeH3CH3 methyl germane 1A1C3v
432 C2H7+ Ethane, protonated 1AC2
433 LiN Lithium Nitride 3ΣC∞v
434 LiN Lithium Nitride 1ΣC∞v
435 LiN+ Lithium Nitride cation 4ΣC∞v
436 LiP Lithium monophosphide   
437 LiP Lithium monophosphide   
438 BeN Beryllium mononitride 4ΣC∞v
439 BeN Beryllium mononitride 2ΠC∞v
440 BeN- Beryllium mononitride anion 1ΣC∞v
441 BeN+ Beryllium mononitride cation 3ΣC∞v
442 BeN+ Beryllium mononitride cation 1ΣC∞v
443 MgN Magnesium Nitride   
444 MgN Magnesium Nitride   
445 BN- boron nitride anion 2ΣC∞v
446 AlN- aluminum mononitride anion 2ΣC∞v
447 AlN+ aluminum mononitride cation 2ΠC∞v
448 BP Boron monophosphide 3ΠC∞v
449 BP Boron monophosphide 1ΣC∞v
450 AlP Aluminum monophosphide 3ΣC∞v
451 AlP Aluminum monophosphide 3ΠC∞v
452 AlP Aluminum monophosphide 1ΣC∞v
453 GaN Gallium mononitride 3ΠC∞v
454 GaN Gallium mononitride 1ΣC∞v
455 GaP Gallium monophosphide 3ΣC∞v
456 GaP Gallium monophosphide 1ΣC∞v
457 GaAs Gallium arsenide 3Π 
458 GaAs Gallium arsenide 1Σ 
459 BN boron nitride 3ΠC∞v
460 BN boron nitride 1ΣC∞v
461 BN+ boron nitride cation 2ΠC∞v
462 AlN Aluminum nitride 3ΠiC∞v
463 AlN Aluminum nitride 1ΣC∞v
464 CN Cyano radical 2ΣC∞v
465 CN- cyanide anion 1ΣC∞v
466 CN+ Cyano cation 1ΣC∞v
467 CP Carbon monophosphide 2ΣC∞v
468 CP- carbon monophosphide anion 1ΣC∞v
469 CP+ carbon monophosphide cation 3ΣC∞v
470 CP+ carbon monophosphide cation 1ΣC∞v
471 SiN- silicon mononitride anion 1ΣC∞v
472 SiN+ silicon mononitride cation 3ΠC∞v
473 SiP Silicon monophosphide 2ΠC∞v
474 SiP- Silicon monophosphide anion 1ΣC∞v
475 SiP+ Silicon monophosphide cation 3ΣC∞v
476 SiP+ Silicon monophosphide cation 1ΣC∞v
477 N2 Nitrogen diatomic 1ΣgD∞h
478 N2 Nitrogen diatomic   
479 N2- nitrogen diatomic anion 2ΠgD∞h
480 N2+ diatomic nitrogen cation 2ΣgD∞h
481 PN Phosphorus mononitride 1ΣC∞v
482 PN- phosphorus nitride anion 2ΠC∞v
483 PN+ phosphorus nitride cation 2ΠC∞v
484 P2 Phosphorus diatomic 1ΣgD∞h
485 P2- phosphorus diatomic anion 2ΠgD∞h
486 P2+ phosphorus diatomic cation 2ΠUD∞h
487 AsN Arsenic mononitride 1ΣC∞v
488 AsP Arsenic monophosphide 1ΣC∞v
489 As2 Arsenic diatomic 1ΣgD∞h
490 HNB hydrogen nitrogen boron 2ΣC∞v
491 HNC hydrogen isocyanide 1ΣC∞v
492 HCN Hydrogen cyanide 1ΣC∞v
493 HCN- Hydrogen cyanide anion 2A'Cs
494 HCN+ hydrogen cyanide cation 2ΠC∞v
495 HNC+ hydrogen isocyanide cation   
496 HCP Phosphaethyne 1ΣC∞v
497 HCP+ Phosphaethyne cation   
498 NNH Dinitrogen monohydride 2A'Cs
499 NNH+ Dinitrogen monohydride cation 1ΣC∞v
500 HPO Hydrogen phosphorus oxide 1A'Cs
501 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
502 LiNH2 lithium amide   
503 HBNH Boranimine 1ΣC∞v
504 CNH2 Aminomethylidyne radical 2B2C2v
505 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
506 H2CN Dihydrogen cyanide radical 2B2C2v
507 H2CN+ hydrocyanonium cation 1A1C2v
508 HCNH methyleneazane 2A'CS cis
509 HCNH methyleneazane 2A'CS trans
510 HCNH+ N-protonated HCN 1ΣC∞v
511 H2NN Isodiazene   
512 N2H2 (E)-diazene 1AgC2h
513 N2H2 (Z)-Diazene 1A1C2v
514 N2H2+ trans-diazene cation 2AGC2h
515 CH2NH Methanimine 1A'Cs
516 CH2NH+ Methanimine cation   
517 CHNH2 aminomethylene   
518 CHNH2+ Aminocarbene cation   
519 CH2PH Phosphaethene 1A'Cs
520 BH2NH2 Boranamine   
521 CH2NH2+ methyleneamine cation 1A1C2v
522 N2H4 Hydrazine 1AC2
523 N2H4+ hydrazine cation 2AGC2h
524 P2H4 Diphosphine 1AC2
525 CH3NH2 methyl amine 1A'Cs
526 CH3NH2+ methyl amine cation 2A'Cs
527 CH3PH2 Methyl phosphine 1A'Cs
528 SiH3NH2 Silane, amino   
529 N2H5+ protonated hydrazine 1A'Cs
530 BH3PH3 borane phosphine   
531 BH3NH3 borane ammonia 1A1C3v
532 CH3NH3 methyl ammonium radical 2A1C3v
533 CH3NH3+ protonated methylamine 1A1C3v
534 CH3PH3+ methyl phosphine, protonated 1A1C3v
535 NH3NH3 Ammonia Dimer 1AgC2h
536 NH3NH3 Ammonia Dimer 1A'Cs
537 N2H7+ ammonia ammonium dimer   
538 LiO lithium oxide 2ΣC∞v
539 LiO- lithium oxide anion 1ΣC∞v
540 LiO- lithium oxide anion 3ΣC∞v
541 LiO+ lithium oxide cation 3ΣC∞v
542 LiO+ lithium oxide cation 1ΣC∞v
543 LiS Lithium monosulfide 2ΠC∞v
544 LiS+ Lithium sulfide cation 3ΣC∞v
545 NaO sodium monoxide 2ΣC∞v
546 NaO- sodium oxide anion 1ΣC∞v
547 NaO+ sodium oxide cation 3ΣC∞v
548 KO Potassium monoxide 2ΣC∞v
549 KO+ Potassium monoxide cation 3ΣC∞v
550 NaS Sodium sulfide 2ΠC∞v
551 CuO Copper Monoxide 2ΠC∞v
552 LiSe Lithium monoselenide   
553 BeO beryllium oxide 1ΣC∞v
554 BeO- Beryllium monoxide anion 2ΣC∞v
555 BeO+ Beryllium monoxide cation 2ΠC∞v
556 BeS beryllium sulfide 1ΣC∞v
557 MgO magnesium oxide 1Σ+C∞v
558 MgO- magnesium oxide anion 2ΣC∞v
559 CaO Calcium monoxide 1ΣC∞v
560 MgS magnesium sulfide 1ΣC∞v
561 MgS+ magnesium sulfide cation 2ΠC∞v
562 CaS Calcium sulfide 1ΣC∞v
563 ZnO zinc monoxide 1ΣC∞v
564 ZnS Zinc sulfide 1Σ+C∞v
565 BeS- Beryllium monosulfide anion 2ΣC∞v
566 BeS+ Beryllium monosulfide cation 2ΠC∞v
567 BO boron monoxide 2ΣC∞v
568 BO- boron monoxide anion 1ΣC∞v
569 AlO Aluminum monoxide 2ΣC∞v
570 AlO- Aluminum monoxide anion 1ΣC∞v
571 AlO+ aluminum monoxide cation 1ΣC∞v
572 BS boron sulfide 2ΣC∞v
573 BS- boron monosulfide anion 1ΣC∞v
574 BS+ boron monosulfide cation 1ΣC∞v
575 AlS Aluminum sulfide 2ΣC∞v
576 AlS- aluminum monosulfide anion 1ΣC∞v
577 AlS+ aluminum monosulfide cation 1ΣC∞v
578 ScO Scandium monoxide 2ΣC∞v
579 GaO Gallium monoxide 2ΣC∞v
580 GaS Gallium monosulfide   
581 BO+ boron monoxide cation 1ΣC∞v
582 CO Carbon monoxide 1ΣC∞v
583 CO Carbon monoxide 3ΠC∞v
584 CO- carbon monoxide anion 2ΠC∞v
585 CO+ carbon monoxide cation 2ΣC∞v
586 CS carbon monosulfide 1ΣC∞v
587 CS- carbon monosulfide anion 2ΠC∞v
588 CS+ carbon monosulfide cation 2ΣC∞v
589 SiO Silicon monoxide 1ΣC∞v
590 SiO- silicon monoxide anion 2ΠC∞v
591 SiO+ silicon monoxide cation 2ΣC∞v
592 SiS silicon monosulfide 1ΣC∞v
593 SiS- silicon monosulfide anion 2ΠC∞v
594 SiS+ silicon monosulfide cation 2ΣC∞v
595 TiO Titanium monoxide 3ΔC∞v
596 CSe Carbon monoselenide 1ΣC∞v
597 CSe- Carbon monoselenide anion 2ΠC∞v
598 CSe+ Carbon monoselenide cation 2ΣC∞v
599 GeO Germanium monoxide 1ΣC∞v
600 GeO+ Germanium monoxide cation 2ΣC∞v
601 GeS Germanium monosulfide 1ΣC∞v
602 SiSe Silicon Monoselenide   
603 SiSe+ Silicon Monoselenide cation   
604 GeSe Germanium monoselenide   
605 NO Nitric oxide 2ΠC∞v
606 NO- nitric oxide anion 3ΣC∞v
607 NO- nitric oxide anion 1ΔC∞v
608 NO+ nitric oxide cation 1ΣC∞v
609 NS Mononitrogen monosulfide 2ΠC∞v
610 NS- nitrogen sulfide anion 3ΣC∞v
611 NS- nitrogen sulfide anion 1ΣC∞v
612 NS+ nitrogen sulfide cation 1ΣC∞v
613 PO Phosphorus monoxide 2ΠC∞v
614 PO- phosphorus monoxide anion 3ΣC∞v
615 PO+ phosphorus monoxide cation 1ΣC∞v
616 PS phosphorus sulfide 2ΣC∞v
617 PS- phosphorus monosulfide anion 3ΣC∞v
618 PS- phosphorus monosulfide anion 1ΣC∞v
619 PS+ phosphorus monosulfide cation 1ΣC∞v
620 VO Vanadium monoxide 4Σ- 
621 AsO Arsenic monoxide 2ΠC∞v
622 NSe Nitrogen monoselenide 2ΠC∞v
623 AsS Arsenic monosulfide 2ΠC∞v
624 PSe Phosphorus monoselenide 2ΠC∞v
625 AsSe Arsenic monoselenide 2ΠC∞v
626 O2 Oxygen diatomic 3ΣgD∞h
627 O2 Oxygen diatomic 1ΔgD∞h
628 O2- oxygen diatomic anion 2ΠD∞h
629 O2-- dioxygen dianion   
630 O2+ diatomic oxygen cation 2ΠgD∞h
631 SO Sulfur monoxide 3ΣC∞v
632 SO Sulfur monoxide 1ΣC∞v
633 SO- sulfur monoxide anion 2ΠC∞v
634 SO+ sulfur monoxide cation 2ΠC∞v
635 S2 Sulfur diatomic 3ΣgD∞h
636 S2 Sulfur diatomic 1ΣD∞h
637 S2- sulfur diatomic anion 2ΠD∞h
638 S2+ sulfur diatomic cation 2ΠD∞h
639 SeO Selenium monoxide 3ΣC∞v
640 SeO Selenium monoxide 1?C∞v
641 SeO- selenium monoxide anion 2ΠC∞v
642 SeO+ selenium monoxide cation 2ΠC∞v
643 SeS Selenium monosulfide 3ΣC∞v
644 SeS- selenium monosulfide anion 2ΠC∞v
645 SeS+ selenium monosulfide cation 2ΠC∞v
646 TeO Tellurium monoxide   
647 Se2 Selenium diatomic 3ΣgD∞h
648 Se2- selenium diatomic anion 2ΠD∞h
649 Se2+ selenium diatomic cation 2ΠgD∞h
650 Te2 Tellurium diatomic   
651 LiOH lithium hydroxide 1ΣC∞v
652 NaOH sodium hydroxide 1ΣC∞v
653 KOH Potassium hydroxide 1ΣC∞v
654 BeOH beryllium monohydroxide 2A'Cs
655 BeOH beryllium monohydroxide 2ΣC∞v
656 MgOH magnesium hydroxide 2A'Cs
657 CaOH Calcium monohydroxide 2Σ+C∞v
658 HBO Boron hydride oxide 1ΣC∞v
659 HBS hydrogen boron sulfide 1ΣC∞v
660 COH Hydroxymethylidyne   
661 COH+ Carbon Monoxide, protonated 1ΣC∞v
662 HCO Formyl radical 2A'Cs
663 HCO- formyl anion 1A'Cs
664 HCO+ Formyl cation 1ΣC∞v
665 HCS Thioformyl radical 2A'Cs
666 HCS- Thioformyl anion 1A'Cs
667 HCS+ Thioformyl cation 1ΣC∞v
668 HNO Nitrosyl hydride 1A'Cs
669 HNO- Nitrosyl hydride anion 2A"Cs
670 HNO+ Nitrosyl hydride cation 2A'Cs
671 NOH Hydroxyimidogen 3A"Cs
672 NOH+ O-protonated nitric oxide 2A'Cs
673 HNS Sulfur imide 1A'Cs
674 HNS- Sulfur imide anion 2ACs
675 HO2 Hydroperoxy radical 2A"Cs
676 HO2- Hydroperoxy anion 1A'Cs
677 HO2+ Hydroperoxy cation 3A"Cs
678 HO2+ Hydroperoxy cation 1A'Cs
679 HSO+ Sulfur Monoxide, S-protonated   
680 SOH Sulfur Hydroxide   
681 SOH+ Sulfur Monoxide, protonated   
682 HS2 Thiosulfeno radical 2A"Cs
683 H2CO Formaldehyde 1A1C2v
684 H2CO- formaldehyde anion 2A'Cs
685 H2CO- formaldehyde anion   
686 H2CO+ formaldehyde cation 2B2C2v
687 HOCH hydroxycarbene 1A'CS trans
688 HOCH hydroxycarbene 1A'CS cis
689 H2CS Thioformaldehyde 1A1C2v
690 H2CS- thioformaldehyde anion   
691 H2CS- thioformaldehyde anion   
692 H2CS+ thioformaldehyde cation 2B2C2v
693 H2CSe Selenoformaldehyde   
694 H2NO nitroxide 2B1C2v
695 H2NO nitroxide 2A'Cs
696 H2O2 Hydrogen peroxide 1AC2
697 H2O2 Hydrogen peroxide 1AgC2h
698 H2O2+ Hydrogen peroxide cation 2BgC2h
699 H2O2+ Hydrogen peroxide cation 2A1C2v
700 H2OO water oxide   
701 HOSH hydrogen thioperoxide   
702 H2S2 Disulfane 1AC2
703 H2S2+ hydrogen disulfide cation 2BgC2h
704 H2Se2 hydrogen diselenide   
705 CH2OH Hydroxymethyl radical 2AC1
706 CH2OH+ hydroxymethyl cation 1A'Cs
707 CH3O Methoxy radical 2A'C1
708 CH3O- methoxy anion 1A1C3v
709 CH3O+ Methoxy cation 3A1C3v
710 CH3S thiomethoxy 2A'C3v
711 H2CSH+ Thioformaldehyde, protonated 1A'Cs
712 NH2OH hydroxylamine 1A'Cs
713 NH2OH+ Hydroxylamine cation   
714 NH3O Ammonia Oxide 1A1C3v
715 H2POH Phosphinous acid 1A1'CS trans
716 H2POH Phosphinous acid 1A1'CS cis
717 H3PO Phosphine oxide 1A1C3v
718 NH2SH Thiohydroxylamine   
719 NH2SH Thiohydroxylamine   
720 NH3S sulfidoazane   
721 H3O2+ hydrogen peroxide, protonated 1A'Cs
722 CH3OH Methyl alcohol 1A'Cs
723 CH3OH- Methyl alcohol anion 2A'Cs
724 CH3OH- Methyl alcohol anion 2A'CS eclipsed
725 CH3OH+ Methyl alcohol cation 2A"Cs
726 CH3OH+ Methyl alcohol cation 2AC1
727 CH3SH Methanethiol 1A'Cs
728 CH3SH+ Methanethiol cation 2A"Cs
729 SiH3OH silanol   
730 CH3SeH Methane selenol 1A'Cs
731 NH2OH2+ protonated hydroxylamine   
732 NH3OH+ N-protonated hydroxylamine   
733 H2OH2O water dimer 1A'Cs
734 CH3OH2+ Methanol, protonated 1A'Cs
735 CH3SH2+ protonated methylsulfide 1A'Cs
736 H5O2+ Dihydroxonium ion 1AC2
737 LiF lithium fluoride 1ΣC∞v
738 LiCl lithium chloride 1ΣC∞v
739 LiCl- lithium chloride anion 2ΣC∞v
740 LiCl+ lithium chloride cation 2ΠC∞v
741 NaF sodium fluoride 1ΣC∞v
742 NaF- sodium fluoride anion 2ΣC∞v
743 NaF+ sodium fluoride cation 2ΣC∞v
744 KF Potassium Fluoride 1ΣC∞v
745 NaCl Sodium Chloride 1ΣC∞v
746 NaCl- sodium chloride anion 2ΣC∞v
747 NaCl+ sodium chloride cation 2ΠC∞v
748 KCl Potassium Chloride 1ΣC∞v
749 CuF Copper monofluoride 1ΣC∞v
750 LiBr Lithium Bromide 1ΣC∞v
751 LiBr- lithium bromide anion 2ΣC∞v
752 LiBr+ lithium bromide cation 2ΠC∞v
753 CuCl Copper monochloride 1ΣC∞v
754 NaBr Sodium Bromide 1ΣC∞v
755 NaBr- sodium bromide anion 2ΣC∞v
756 NaBr+ sodium bromide cation 2ΠC∞v
757 KBr Potassium Bromide 1ΣC∞v
758 LiI Lithium Iodide   
759 NaI Sodium Iodide   
760 LiF- lithium fluoride anion 2ΣC∞v
761 LiF+ lithium fluoride cation 2ΠC∞v
762 BeF Beryllium monofluoride 2ΣC∞v
763 BeF- Beryllium monofluoride anion 1ΣC∞v
764 BeF+ Beryllium monofluoride cation 1ΣC∞v
765 BeCl beryllium monochloride 2ΣC∞v
766 MgF Magnesium monofluoride 2ΣC∞v
767 MgF- magnesium fluoride anion 1ΣC∞v
768 MgF+ magnesium fluoride cation 1ΣC∞v
769 CaF Calcium monofluoride 2ΣC∞v
770 MgCl magnesium monochloride 2ΣC∞v
771 MgCl- magnesium monochloride anion 1ΣC∞v
772 MgCl+ magnesium monochloride cation 1ΣC∞v
773 CaCl calcium monochloride 2ΣC∞v
774 TiCl Titanium Monochloride 4ΣC∞v
775 ZnF Zinc monofluoride 2ΣC∞v
776 ZnCl Zinc monochloride 2ΣC∞v
777 CaBr Calcium monobromide   
778 BeCl- beryllium monochloride anion 1ΣC∞v
779 BeCl+ beryllium monochloride cation 1ΣC∞v
780 BF Boron monofluoride 1ΣC∞v
781 BF- Boron monofluoride anion 2ΠC∞v
782 BF+ Boron monofluoride cation 2ΣC∞v
783 AlF Aluminum monofluoride 1Σ+C∞v
784 AlF- Aluminum monofluoride anion 2ΠC∞v
785 AlF+ Aluminum monofluoride cation 2ΣC∞v
786 BCl boron monochloride 1ΣC∞v
787 BCl- boron monochloride anion 2ΠC∞v
788 BCl+ boron monochloride cation 2ΣC∞v
789 AlCl Aluminum monochloride 1ΣC∞v
790 AlCl- aluminum monochloride anion 2ΠC∞v
791 AlCl+ aluminum monochloride cation 2ΣC∞v
792 ScF Scandium monofluoride 1ΣC∞v
793 BBr Boron monobromide 1ΣC∞v
794 GaF Gallium monofluoride 1ΣC∞v
795 GaF+ Gallium monofluoride cation 2ΣC∞v
796 AlBr Aluminum monobromide   
797 GaCl Gallium monochloride 1ΣGC∞v
798 GaCl+ Gallium monochloride cation 2ΣC∞v
799 AlI Aluminum monoiodide   
800 GaBr Gallium monobromide   
801 CF Fluoromethylidyne 2ΠC∞v
802 CF- carbon monofluoride anion 3ΣC∞v
803 CF- carbon monofluoride anion 1ΣC∞v
804 CF+ carbon monofluoride cation 1ΣC∞v
805 CCl carbon monochloride 2ΠC∞v
806 CCl- carbon monochloride anion 3ΣC∞v
807 CCl+ carbon monochloride cation 1ΣC∞v
808 SiF silicon monofluoride 2ΠC∞v
809 SiF- silicon monofluoride anion 3ΣC∞v
810 SiF+ silicon monofluoride cation 1ΣC∞v
811 SiCl Clorosilylidyne 2ΠC∞v
812 SiCl- silicon monochloride anion 3ΣC∞v
813 SiCl+ silicon monochloride cation 1ΣC∞v
814 CBr Carbon monobromide 2ΠC∞v
815 GeF Germanium monofluoride 2ΠC∞v
816 GeF+ Germanium monofluoride cation 1ΣC∞v
817 GeCl Germanium monochloride 2ΠC∞v
818 GeCl+ Germanium monochloride cation   
819 SiBr Silicon monobromide 2ΠC∞v
820 SiBr+ Silicon monobromide cation   
821 NF nitrogen fluoride 3ΣC∞v
822 NF nitrogen fluoride 1ΣC∞v
823 NF- nitrogen monofluorine anion 2ΠC∞v
824 NF+ nitrogen monofluoirde cation 2ΠC∞v
825 NCl nitrogen monochloride 3ΣC∞v
826 NCl nitrogen monochloride 1ΣC∞v
827 NCl- nitrogen monochloride anion 2ΠC∞v
828 NCl+ nitrogen monochloride cation 2ΠC∞v
829 PF phosphorus monofluoride 3ΣC∞v
830 PF phosphorus monofluoride 1ΔC∞v
831 PF- phosphorus monofluoride anion 2ΠC∞v
832 PF+ phosphorus monofluoride cation 2ΠC∞v
833 PCl phosphorus chloride 3ΣC∞v
834 PCl phosphorus chloride 1ΣC∞v
835 PCl- phosphorus monochloride anion 2ΠC∞v
836 PCl+ phosphorus monochloride cation 2ΠC∞v
837 AsF Arsenic monofluoride 3ΣC∞v
838 AsF Arsenic monofluoride 1ΔC∞v
839 NBr nitrogen monobromide 3Σ-C∞v
840 AsCl Arsenic monochloride 3ΣC∞v
841 PBr Phosphorus monobromide   
842 FO Oxygen monofluoride 2ΠC∞v
843 FO- flourine oxide anion 1ΣC∞v
844 ClO Monochlorine monoxide 2ΠC∞v
845 ClO- chlorine monoxide anion 1ΣC∞v
846 ClO+ chlorine monoxide cation 3ΣC∞v
847 ClO+ chlorine monoxide cation 1ΣC∞v
848 SF Monosulfur monofluoride 2ΠC∞v
849 SF- sulfur monofluoride anion 1ΣC∞v
850 SF+ sulfur monofluoride cation 3ΣC∞v
851 SF+ sulfur monofluoride cation 1ΣC∞v
852 SCl sulfur monochloride 2ΠC∞v
853 SCl- sulfur monochloride anion 1ΣC∞v
854 SCl+ sulfur monochloride cation 3ΣgC∞v
855 SCl+ sulfur monochloride cation 1ΣC∞v
856 BrO Bromine monoxide 2ΠC∞v
857 BrO- Bromine monoxide anion 1ΣC∞v
858 BrO+ Bromine monoxide cation   
859 SeF Selenium monofluoride 2ΠC∞v
860 SBr Sulfur monobromide radical   
861 SBr+ Sulfur monobromide cation   
862 SeCl Selenium monochloride 2ΠC∞v
863 IO Iodine monoxide   
864 SeBr Selenium monobromide   
865 BrCl Bromine monochloride 1ΣC∞v
866 F2 Fluorine diatomic 1ΣgD∞h
867 F2- flourine diatomic anion 2ΣuD∞h
868 F2+ flourine diatomic cation 2ΠgD∞h
869 ClF Chlorine monofluoride 1Σ+C∞v
870 ClF- clorine monofluoride anion 2ΣC∞v
871 ClF+ clorine monofluoride cation 2ΠC∞v
872 Cl2 Chlorine diatomic 1ΣgD∞h
873 Cl2- chlorine diatomic anion 2ΣuD∞h
874 Cl2+ chlorine diatomic cation 2ΠgD∞h
875 BrF Bromine monofluoride 1ΣC∞v
876 BrF- bromine fluoride anion 2ΣC∞v
877 BrCl- bromine chloride anion 2ΣC∞v
878 IF Iodine monofluoride 1ΣC∞v
879 Br2 Bromine diatomic 1ΣgD∞h
880 Br2- bromine diatomic anion 2ΣuD∞h
881 Br2+ bromine diatomic cation 2ΠgD∞h
882 ICl Iodine monochloride 1ΣC∞v
883 IBr Iodine monobromide 1ΣC∞v
884 I2 Iodine diatomic 1ΣgD∞h
885 I2+ Iodine diatomic cation 2ΠgD∞v
886 HCF Fluoromethylene 1A'Cs
887 HCF Fluoromethylene 3A"Cs
888 HCCl Chloromethylene 1A'Cs
889 HCCl Chloromethylene 3A"Cs
890 HSiF fluorosilylene   
891 HSiCl Chlorosilylene   
892 HSiBr monobromosilylene   
893 CHBr bromomethylene 1A'Cs
894 CHBr bromomethylene 3A"Cs
895 HOF Hypofluorous acid 1A'Cs
896 DOCl Hypochlorous acid-d 1A'Cs
897 HOCl hypochlorous acid 1A'Cs
898 HOCl+ hypochlorous acid cation   
899 HOBr Hypobromous acid 1A'Cs
900 HOBr+ Hypobromous acid cation 2A"Cs
901 HOI Hypoiodous acid   
902 F2H+ Fluorine, protonated 1A'Cs
903 FHF- Hydrogen difluoride anion 1ΣgD∞h
904 ClFH+ Chlorine fluoride, F-protonated   
905 FClH+ Chlorine fluoride, Cl-protonated   
906 Cl2H+ Chlorine, protonated 1A'Cs
907 CH2Br bromomethyl radical 2A'Cs
908 CH2Br bromomethyl radical   
909 CH2F fluoromethyl radical 2ACs
910 CH2F+ fluoromethyl cation   
911 CH2Cl+ chloromethyl cation   
912 CH2Cl chloromethyl radical 2A'Cs
913 CH2Cl chloromethyl radical 2B1C2v
914 NH2F monofluoroamine 1A'Cs
915 NH2Cl chloramine 1A'Cs
916 CH3F+ methyl fluoride cation   
917 CD3F methylfluoride-d3 1A1C3v
918 CH3F Methyl fluoride 1A1C3v
919 CD3Cl methyl chloride d3 1A1C3v
920 CH3Cl Methyl chloride 1A1C3v
921 CH3Cl+ Methyl chloride cation   
922 SiH3F monofluorosilane 1A1C3v
923 SiH3Cl chlorosilane 1A1C1
924 CH3Br methyl bromide 1A1C3v
925 GeH3F monofluorogermane   
926 GeH3Cl monochlorogermane   
927 SiH3Br bromosilane 1A1C3v
928 CH3I methyl iodide 1A1C3v
929 SiH3I Silyl Iodide   
930 NH3Cl+ protonated monochloroammonia   
931 CH3ClH+ methyl chloride, protonated   
932 NH4Cl Ammonium chloride   
933 LiNe+ Lithium Neon cation   
934 Ne2 Neon diatomic 1ΣgD∞h
935 Ne2+ Neon diatomic cation 2ΣuD∞h
936 Ar2 Argon diatomic 1SgD∞h
937 Ar2+ Argon diatomic cation 2ΣuD∞h
938 Li3 Lithium trimer 2B2C2v
939 Li3+ Lithium trimer cation 1A1'D3h
940 C3 carbon trimer 1ΣgD∞h
941 C3 carbon trimer 1A1C2v
942 C3+ carbon trimer cation 2ΣuD∞h
943 SiC2 Silicon dicarbide   
944 C3H3 cyclopropenyl radical 2A'Cs
945 C3H3 Propargyl radical 2B1Cs
946 C3H3- Propargyl anion 1A'Cs
947 C3H3+ cyclopropenyl cation 1A1D3h
948 C3H3+ Propargyl cation 1A1C2v
949 C3H4 cyclopropene 1A1C2v
950 CH2CCH2 allene 1A1D2d
951 CH3CCH propyne 1A'C3v
952 C3H5 Allyl radical 2A2C2v
953 C3H5+ Allyl cation 1A1C2v
954 CH3CHCH 1-propenyl radical 2A'Cs
955 Zn(CH3)2 dimethyl zinc 1A1'D3h
956 C3H6 Cyclopropane 1A1'D3h
957 CH2CHCH3 Propene 1A'Cs
958 C3H7 n-Propyl radical 2A"C1
959 C3H7+ cyclopropane, protonated   
960 CH3CHCH3 Isopropyl radical 2AC2
961 CH3CHCH3+ Isopropyl cation 1AC2
962 C3H8 Propane 1A1C2v
963 SiH2(CH3)2 dimethylsilane 1A1C2v
964 Si3H8 trisilane   
965 LiCN lithium cyanide 1ΣC*V LiCN
966 LiCN lithium cyanide 1A'Cs
967 LiCN lithium cyanide 1ΣC*V LiNC
968 NaCN Sodium Cyanide 1ΣC∞v
969 NaCN Sodium Cyanide 1ACs
970 NaCN Sodium Cyanide 1ΣC∞v
971 KCN Potassium cyanide 1ΣC∞v
972 KCN Potassium cyanide 1ΣC∞v
973 KCN Potassium cyanide 1A'Cs
974 ZnCN Zinc monocyanide 2ΣC∞v
975 ZnNC Zinc isocyanide 2ΣC∞v
976 AlCN Aluminum monocyanide   
977 AlNC Aluminum isocyanide   
978 CN2 3H-Diazirin-3-ylidene 1A1C2v
979 CNN Diazocarbene   
980 NCN Cyanoimidogen 3ΣgD∞h
981 NCN Cyanoimidogen 1ΣgD∞h
982 N3 azide radical 2ΠgD∞h
983 N3- azide anion 1ΣGD∞h
984 N3+ azide cation 3ΣgD∞h
985 N3+ azide cation 3ΣC∞v
986 HCCN cyanomethylene 3A"Cs
987 HCCN cyanomethylene 3ΣC∞v
988 HCCN cyanomethylene   
989 HN3 hydrogen azide 1A'Cs
990 HN3+ Hydrazoic acid cation   
991 HNCNH diiminomethane 1AC2
992 CH2N2 diazirine 1A1C2v
993 CH2NN diazomethane 1A1C2v
994 NH2CN cyanamide 1A1C2v
995 HNNNH+ 1,2-Triazadienium   
996 NH2NN+ hydrazoic acid, protonated   
997 CH3CN Acetonitrile 1A1C3v
998 CH3CN- acetonitrile anion 2EC3v
999 CH3CN- acetonitrile anion 2A'Cs
1000 CH3CN+ Acetonitrile cation 2EC3v
1001 CH3CN+ Acetonitrile cation 2A"Cs
1002 CH3NC methyl isocyanide 1A1C3v
1003 CHNCH2 2H-Azirine   
1004 CHNHCH 1H-Azirine   
1005 H2CCNH Ethenimine   
1006 H2CNCH methyleneaminomethylene   
1007 HCCNH2 Ethynamine   
1008 HCNCH2+ 2H-Azirine cation   
1009 HNCNH2+ diiminomethane, protonated 1A'Cs
1010 NCNH3+ Cyanamide, protonated 1A1C3v
1011 NH2CNH+ cyanamide, cn protonated   
1012 NH3CN+ cyanamide, amine protonated   
1013 CH2CHNH vinylazine 2A"CS cis
1014 CH2CHNH vinylazine 2A"CS trans
1015 CH3CHN methylmethaniminyl radical 2A'Cs
1016 NHCHNH2 aminomethanimine 1AC1
1017 C2H5N Aziridine 1A'C1
1018 CH2CHNH2 aminoethene 1AC1
1019 CH2NCH3 N-methylmethanimine 1A'Cs
1020 CH3CHNH ethanimine 1A'CS NH up
1021 CH3CHNH ethanimine 1A'CS NH down
1022 C2H5NH+ Protonated Aziridine 1A1C2v
1023 C2H6N+ aziridine, protonated 1A1C2v
1024 NH2CH2NH2 diaminomethane 1A1C2v
1025 CH3CH2NH2 Ethylamine 1A'Cs
1026 CH3CH2NH2 Ethylamine   
1027 CH3NHCH3 Dimethylamine 1A'Cs
1028 CH3PHCH3 dimethylphosphine 1A'Cs
1029 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1030 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1031 Li2O dilithium oxide 1ΣgD∞h
1032 Li2O+ dilithium oxide cation 2ΠD∞h
1033 Li2S dilithium sulfide 1ΣGD∞h
1034 Li2S dilithium sulfide 1A1C2v
1035 Na2O disodium monoxide 1ΣgLinear
1036 Na2O disodium monoxide 1A1C2v
1037 Na2S Sodium sulfide   
1038 Na2S Sodium sulfide   
1039 LiO2 Lithium dioxide   
1040 NaO2 Sodium superoxide   
1041 CCO Dicarbon monoxide 3ΣC∞v
1042 CCO Dicarbon monoxide 1ΠC∞v
1043 CNO- fulminate 1ΣC∞v
1044 NCO isocyanato radical 2ΠC∞v
1045 NCO- cyanate 1ΣC∞v
1046 SCN thiocyanato radical 2ΠC∞v
1047 SCN- thiocyanide anion 1ΣC∞v
1048 BO2 Boron dioxide 2A'D∞h
1049 BO2- Boron dioxide anion 1ΣgD∞h
1050 BO2+ Boron dioxide cation 3ΣgD∞h
1051 N2O Nitrous oxide 1ΣC∞v
1052 N2O- Nitrous oxide anion 2A'Cs
1053 N2O+ Nitrous oxide cation 2ΠC∞v
1054 NNS Nitrogen sulfide 1ΣC∞v
1055 PPO Phosphorus oxide phosphide 1ΣC∞v
1056 CO2 Carbon dioxide 1ΣgD∞h
1057 CO2- Carbon dioxide anion 2A1C2v
1058 CO2+ Carbon dioxide cation 2ΠgD∞h
1059 CO2+ Carbon dioxide cation 2ΠC∞v
1060 OCS Carbonyl sulfide 1ΣC∞v
1061 OCS+ Carbonyl sulfide cation 2ΠC∞v
1062 SiO2 silicon dioxide 1ΣgD∞h
1063 CS2 Carbon disulfide 1ΣgD∞h
1064 CS2- Carbon disulfide anion 2A1C2v
1065 CS2+ Carbon disulfide cation 2ΠD∞h
1066 TiO2 Titanium dioxide 1A1C2v
1067 SiS2 Silicon disulfide 1ΣGD∞h
1068 GeO2 Germanium dioxide 1ΣgD∞h
1069 OCSe Carbonyl selenide 1ΣC∞v
1070 SCSe Carbon sulfide selenide   
1071 GeS2 Germanium disulfide 1ΣGD∞h
1072 CSe2 Carbon diselenide 1A1D∞h
1073 SCTe Carbon sulfide Telluride   
1074 NO2 Nitrogen dioxide 2A1C2v
1075 NO2- Nitrogen dioxide anion 1A1C2v
1076 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1077 NSO sulfinyl amidogen   
1078 PO2 Phosphorus dioxide 2A1C2v
1079 PO2- Phosphorus dioxide anion 1A1C2v
1080 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1081 SNO Nitrogen oxide sulfide   
1082 AsO2 Aresenic dioxide 2A1C2v
1083 O3 Ozone 1A1Cs
1084 O3- Ozone anion 2B1C2v
1085 O3+ Ozone cation 2A1C2v
1086 SO2 Sulfur dioxide 1A1C2v
1087 SO2- Sulfur dioxide anion 2B1C2v
1088 SO2+ Sulfur dioxide cation 2A1C2v
1089 SSO Disulfur monoxide 1A'Cs
1090 S3 Sulfur trimer 1A1C2v
1091 S3 Sulfur trimer   
1092 S3- Sulfur trimer anion 2B1C2v
1093 S3+ Sulfur trimer cation 2B2C2v
1094 SeO2 Selenium dioxide 1A1C2v
1095 SeO2+ Selenium dioxide cation 2A1C2v
1096 TeO2 Tellurium Dioxide   
1097 HCCO ketenyl radical 2ΠC∞v
1098 HCCO ketenyl radical 2A"Cs
1099 HCNO fulminic acid 1ΣC∞v
1100 HCNO fulminic acid 1A'Cs
1101 HNCO Isocyanic acid 1A'Cs
1102 HOCN cyanic acid 1A'Cs
1103 HNCS Isothiocyanic acid   
1104 HNCS Isothiocyanic acid   
1105 HSCN thiocyanic acid 1A'Cs
1106 HCO2- formate anion 1A1C2v
1107 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1108 HNNO+ Nitrous oxide, N-protonated 1ΣC∞v
1109 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1110 HCOO formate neutral radical 2A'Cs
1111 HOCO Hydrocarboxyl radical 1A'cis
1112 HOCO Hydrocarboxyl radical 1A'trans
1113 HOCO+ Hydrocarboxyl cation 1A'Cs
1114 HNO2 Nitrous acid 1A'Cs
1115 HNO2+ nitrous acid cation 2A'Cs
1116 O3H+ protonated ozone 1A'Cs
1117 O3H+ protonated ozone   
1118 SO2H+ protonated sulfur dioxide 1A'Cs
1119 C2H2O Oxirene 1A1C2v
1120 CH2CO Ketene 1A1C2v
1121 CH2CO+ Ketene cation 2B1C2v
1122 HCCOH ethynol 1A'Cs
1123 CH2CS Thioketene   
1124 Be(OH)2 Beryllium hydroxide   
1125 Be(OH)2 Beryllium hydroxide   
1126 Be(OH)2 Beryllium hydroxide   
1127 Mg(OH)2 Magnesium dihydroxide 1AC2
1128 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1129 NH2NO Nitrosamide 1AC1
1130 CH2O2 Dioxirane 1A1C2v
1131 H2COO Dioxymethyl radical 2A'Cs
1132 H2COO+ dioxymethyl cation 2A'Cs
1133 HCOOH Formic acid 1A'Cs
1134 HCOOH Formic acid   
1135 H2O3 Hydrogen trioxide 1AC2
1136 HSSSH trisulfane 1AC2
1137 HSSSH trisulfane 1A'Cs
1138 NaOCH3 Sodium methoxide 1A1C3v
1139 CH2BOH hydroxy(methylene)borane 1A'Cs
1140 BH3CO Borane carbonyl 1A1C3v
1141 CH3BO Borane, methyloxo- 1A1C3v
1142 CH2CHO Vinyloxy radical 2A"Cs
1143 CH2COH+ ketene, protonated   
1144 CH3CO Acetyl radical 2A'Cs
1145 CH3CO+ acetyl cation 1A1C3v
1146 CH2NOH formaldoxime 1A'Cs
1147 CH3NO nitrosomethane 1A'Cs
1148 CHONH2 formamide 1A'Planar
1149 CHONH2 formamide 1ANon-Planar
1150 CNOH3 1,2-oxaziridine 1AC1
1151 HOCHNH hydroxymethylimine 1A'CS H all up
1152 HOCHNH hydroxymethylimine 1A'CS OH down
1153 HOCHNH hydroxymethylimine 1A'CS CH up
1154 CHSNH2 thioformamide   
1155 NHCHSH Methanimidothioic acid   
1156 CH2OOH CH2OOH radical 2AC1
1157 CH3OO methylperoxy radical 2A"Cs
1158 CH3OO- methylperoxy anion 1A'Cs
1159 CH3OO+ methylperoxy cation 1A'Cs
1160 C2H4O Ethylene oxide 1A1C2v
1161 C2H4O+ ethylene oxide cation   
1162 CH2CHOH ethenol 1A'Cs
1163 CH3CHO Acetaldehyde 1A'Cs
1164 CH3CHO+ acetaldehyde cation   
1165 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1166 C2H4S Thiirane 1A1C2v
1167 CH2CHSH Ethenethiol   
1168 CH3CHS Thioacetaldehyde 1A'C1
1169 H2CONH2+ protonated formamide 1A'Cs
1170 NH2CHOH+ Formamide, O-protonated   
1171 CH2(OH)2 methanediol 1AC2
1172 CH3OOH Methyl peroxide 1AC1
1173 CH3SSH Hydrogen methyl disulfide   
1174 HSCH2SH Methanedithiol   
1175 C2H4OH+ ethylene oxide, protonated 1A'Cs
1176 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1177 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1178 CH3CH2O Ethoxy radical 2A'Cs
1179 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1180 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1181 CH3OCH2 methoxymethyl radical 2AC1
1182 NH2CH2OH aminomethanol   
1183 CH3OCH3 Dimethyl ether 1A1C2v
1184 CH3CH2SH ethanethiol 1A'Cs
1185 CH3CH2SH ethanethiol 1AC1
1186 CH3SCH3 Dimethyl sulfide 1A1C2v
1187 CH3SCH3+ dimethyl sulfide cation   
1188 CH3SeCH3 dimethylselenide 1A1C2v
1189 CuF2 Copper difluoride 2ΠgD∞h
1190 ZnF2 Zinc difluoride 1ΣGD∞h
1191 CNF iso cyanogen fluoride 1ΣC∞v
1192 FCN Cyanogen fluoride 1ΣC∞v
1193 ClCN chlorocyanogen 1ΣC∞v
1194 BrCN Cyanogen bromide 1ΣC∞v
1195 ICN Cyanogen iodide 1ΣC∞v
1196 FBO Boron monofluoride monoxide   
1197 BeF2 Beryllium fluoride 1ΣgD∞h
1198 MgF2 Magnesium fluoride 1ΣgD∞h
1199 BeCl2 Beryllium chloride 1ΣgD∞h
1200 MgCl2 Magnesium dichloride 1ΣgC2v
1201 CaCl2 Calcium Chloride 1ΣgD∞h
1202 ZnCl2 Zinc dichloride 1ΣGD∞h
1203 BeBr2 Beryllium bromide   
1204 CaBr2 Calcium dibromide   
1205 CaF2 Calcium difluoride 1ΣgC2v
1206 FCO Carbonyl fluoride 2A'Cs
1207 FCO+ Carbonyl fluoride cation 1ΣC∞v
1208 ClCO carbonyl monochloride 2ΣC∞v
1209 BF2 Boron difluoride radical 2A1C2v
1210 FNO Nitrosyl fluoride 1A'Cs
1211 ClNO Nitrosyl chloride 1A'Cs
1212 FNS Thionitrosyl fluoride 1A'Cs
1213 FSN Thiazyl fluoride 1A'Cs
1214 OPCl Phosphorus oxychloride   
1215 BrNO Nitrosyl bromide 1A'Cs
1216 INO Nitrosyl iodide 1A'Cs
1217 CF2 Difluoromethylene 1A1D∞h
1218 CF2 Difluoromethylene 3B1C2v
1219 CF2- Difluoromethylene anion 2B1C2v
1220 CF2+ Difluoromethylene cation 2A1C2v
1221 CFCl chlorofluoromethylene 1A'Cs
1222 SiF2 Silicon difluoride 1A1C2v
1223 SiF2 Silicon difluoride 3B1C2v
1224 SiF2+ Silicon difluoride cation 2A1C2v
1225 CCl2 dichloromethylene 1A1C2v
1226 CCl2- dichloromethylene anion 2B1C2v
1227 CCl2+ dichloromethylene cation 2A1C2v
1228 SiCl2 Dichlorosilylene 1A1C2v
1229 GeF2 Germanium difluoride 1A1C2v
1230 GeCl2 Germanium dichloride 1A1C2v
1231 CBr2 dibromomethylene 1A1C2v
1232 CBr2 dibromomethylene 3B1C2v
1233 FOO+ Fluorine dioxide cation   
1234 ClOO chloroperoxy radical 2A"Cs
1235 ClOO+ chloroperoxy cation 1A'Cs
1236 OClO Chlorine dioxide 2B1D∞h
1237 OClO- Chlorine dioxide anion 1A'Cs
1238 OClO+ Chlorine dioxide cation 1A1C2v
1239 ClSO Sulfur chloride oxide 2A"Cs
1240 ClS2 Sulfur chloride 2A"Cs
1241 BrOO Bromine dioxide   
1242 OBrO Bromine dioxide radical 2B1C2v
1243 NF2 Difluoroamino radical 2B1C2v
1244 NF2+ Difluoroamino cation 1A1C2v
1245 PF2 Phosphorus difluoride   
1246 PF2+ Phosphorus difluoride cation   
1247 FClO chlorosyl fluoride 1A'Cs
1248 F2O Difluorine monoxide 1A1C2v
1249 ClOF Chlorine hypofluorite 1A'Cs
1250 SF2 sulfur difluoride 1A1C2v
1251 SF2- sulfur difluoride anion 2A'Cs
1252 SF2- sulfur difluoride anion 2ΠD∞h
1253 Cl2O Dichlorine monoxide 1A1C2v
1254 SCl2 Sulfur dichloride 1A1C2v
1255 SeF2 Selenium difluoride   
1256 BrOCl Bromine hypochlorite 1A'Cs
1257 SeCl2 Selenium Dichloride   
1258 SBr2 Sulfur dibromide   
1259 SeBr2 Selenium dibromide   
1260 BrOBr Bromine oxide 1A1C2v
1261 F3- trifluoride anion 1ΣgD∞h
1262 F3- trifluoride anion 1ΣC∞v
1263 Cl3- trichloride anion 1ΣgD∞h
1264 Br3- tribromide anion   
1265 I3- triiodide   
1266 SFCl Sulfur chloride fluoride   
1267 HCCF Fluoroacetylene 1ΣC∞v
1268 HCCF+ fluoroacetylene cation 2ΠC∞v
1269 HCCCl Chloroacetylene 1ΣC∞v
1270 HCCBr bromoacetylene 1ΣC∞v
1271 HFCO formyl fluoride 1A'Cs
1272 HFCO+ formyl fluoride cation 2A'Cs
1273 COHCl Formyl chloride 1A'Cs
1274 COHBr Formyl bromide 1A'Cs
1275 BHF2 Difluoroborane 1A1C2v
1276 BHCl2 Borane, dichloro- 1A1C2v
1277 CHCl2 dichloromethyl radical 2B1C2v
1278 CHCl2 dichloromethyl radical 2A'Cs
1279 CHF2 difluoromethyl radical 2ACs
1280 CHF2+ difluoromethyl cation   
1281 CHFCl Chlorofluoromethyl radical   
1282 CHFCl+ Chlorofluoromethyl cation   
1283 CHCl2+ dichloromethyl cation   
1284 CHBr2 dibromomethyl radical   
1285 HOClO Chlorous acid 1AC1
1286 HOClO Chlorous acid 1A'Cs
1287 NHF2 difluoramine   
1288 NHCl2 dichloroamine   
1289 CH2F2 Methane, difluoro- 1A1C2v
1290 CH2FCl fluorochloromethane 1A'Cs
1291 SiH2F2 difluorosilane   
1292 CH2Cl2 Methylene chloride 1A1C2v
1293 CH2BrF Methane, bromofluoro- 1A'Cs
1294 CH2BrCl Methane, bromochloro- 1A'Cs
1295 CH2FI fluoroiodomethane   
1296 CH2Br2 dibromomethane 1A1C2v
1297 CH2ClI chloroiodomethane   
1298 CH2BrI bromoiodomethane   
1299 CH2I2 Diiodomethane   
1300 SiH2Cl2 dichlorosilane 1A1C2v
1301 CH3MgBr Methyl Magnesium Bromide   
1302 CH2CHF Ethene, fluoro- 1A'Cs
1303 C2H3Cl Ethene, chloro- 1A'Cs
1304 C2H3Br vinyl bromide 1A'Cs
1305 C2H3I Vinyl iodide   
1306 CH2FOH fluoromethanol   
1307 CH3OCl methyl hypochlorite 1A'Cs
1308 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1309 CHClCH3 1-chloroethyl radical 2AC1
1310 C2H5F fluoroethane 1A'Cs
1311 CH3CH2Cl Ethyl chloride 1A'Cs
1312 C2H5Br Ethyl bromide 1A'Cs
1313 C2H5I Ethyl iodide   
1314 KrF2 Krypton difluoride 1ΣGD∞h
1315 XeF2 Xenon difluoride   
1316 B4H10 Tetraborane(10) 1A1C2v
1317 C4 Carbon tetramer 3ΣgD∞h
1318 C4 Carbon tetramer   
1319 C4+ Carbon tetramer cation 2ΠgD∞h
1320 C4H2 Diacetylene 1ΣgD∞h
1321 C4H2+ diacetlyene cation 2ΠgD∞h
1322 C2H3CCH 1-Buten-3-yne 1A'C1
1323 C4H4 cyclobutadiene 1AgD2h
1324 C4H4 Tetrahedrane   
1325 H2CCCCH2 Butatriene 1AgD2h
1326 C4H6 1-Methylcyclopropene 1AC1
1327 C4H6 Cyclobutene 1A1C2v
1328 C4H6 Methylenecyclopropane 1A1C2v
1329 CH2CCHCH3 1,2-Butadiene 1A'C1
1330 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1331 CH2CHCHCH2 1,3-Butadiene 1AC2
1332 CH3CCCH3 2-Butyne 1A1'D3h
1333 CHCCH2CH3 1-Butyne 1A'Cs
1334 CH3CHCHCH2 methylallyl radical 2A"Cs
1335 C4H8 methylcyclopropane 1A'Cs
1336 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1337 CH2CHCH2CH3 1-Butene 1AC1
1338 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1339 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1340 Al(CH3)3 trimethyl aluminum 1A'C3h
1341 C(CH3)3 Tert-butyl radical 2A"C3v
1342 CH2CH(CH3)2 Isobutyl radical 2A'C1
1343 CH3CHCH2CH3 2-Butyl radical 1AC1
1344 CH3CH(CH3)CH3 Isobutane 1A1C3v
1345 CH3CH2CH2CH3 Butane 1AgAnti
1346 CH3CH2CH2CH3 Butane 1AGauche
1347 Li3N trilithium nitride 1A'D3h
1348 Li3N trilithium nitride 1A1C3v
1349 C2N2 Cyanogen 1ΣgD∞h
1350 C2N2+ Cyanogen cation 2ΠgD∞h
1351 P4 Phosphorus tetramer 1A1Td
1352 As4 Arsenic tetramer 1A1Td
1353 HCCCN Cyanoacetylene 1ΣC∞v
1354 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1355 H2CNCN cyanamide, methylene   
1356 HNCCNH Ethenediimine   
1357 C3H3N acrylonitrile 1A'Cs
1358 C3H3N+ acrylonitrile cation 2A"Cs
1359 CH3N3 methyl azide 1A'Cs
1360 NH2CCNH2 Diaminoacetylene 1AC2
1361 NH2CCNH2 Diaminoacetylene 1A1D2d
1362 NH2CH2CN Aminoacetonitrile 1A'Cs
1363 CH3NHN2+ methyl azide, protonated 1AC1
1364 C2H5CN ethyl cyanide 1A'Cs
1365 CH5N3 Guanidine 1AC1
1366 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1367 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1368 H2NCHCHNH2 diaminoethylene   
1369 CH6N3+ guanidinium 1A1'D3h
1370 CH6N3+ guanidinium 1A1D3
1371 C3H7N Cyclopropylamine 1A'C1
1372 CH7N3 triaminomethane   
1373 C4H8 cyclobutane 1A1D2d
1374 C2H8N2 Ethylenediamine 1AgC2h
1375 CH3NHNHCH3 dimethyl hydrazine 1AC2
1376 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1377 N(CH3)3 Trimethylamine 1A1C3v
1378 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1379 P(CH3)3 trimethylphosphine 1A1C3v
1380 N(SiH3)3 trisilylamine   
1381 As(CH3)3 trimethyl arsine 1A1C3v
1382 (CH3)3NH+ protonated trimethyl amine   
1383 C3H7NH3+ n-propylamine, protonated 1A'Cs
1384 Na2O2 disodium dioxide   
1385 K2O2 dipotassium dioxide   
1386 C3O Tricarbon monoxide 1ΣC∞v
1387 B2O2 Diboron dioxide 1ΣgD∞h
1388 ONNO NO dimer 1Agtrans C2H
1389 ONNO NO dimer 1A1cis C2V
1390 S2N2 Disulfur dinitride 1AGD2h
1391 CO3-- carbonate 1A1'D3h
1392 CS3-- Carbonotrithioate   
1393 NO3 Nitrogen trioxide 2B2one long, two short
1394 NO3- nitrate anion 1A1'D3h
1395 NO3+ nitrogen trioxide cation 1A1C2v
1396 NO3+ nitrogen trioxide cation 1A1'D3h
1397 SO3 Sulfur trioxide 1A1'D3h
1398 SO3- Sulfur trioxide anion 2A1pyramidal
1399 SO3- Sulfur trioxide anion 2A2"planar
1400 SO3-- Sulfate dianion   
1401 SO3+ Sulfur trioxide cation 2A2'D3h
1402 SeO3 selenium trioxide 1A1'D3h
1403 S4 Sulfur tetramer   
1404 S4 Sulfur tetramer   
1405 S4 Sulfur tetramer   
1406 TeO3 Tellurium trioxide   
1407 HCO3- bicarbonate anion   
1408 HNO3 Nitric acid 1A'Cs
1409 NH2NO2 nitramide 1A'Cs
1410 C3H2O Propadienal   
1411 C3H2O Propadienal   
1412 C2H2O2 Ethanedial 1AgC2h
1413 H2CO3 Carbonic acid 1A1C2v
1414 H2NO3+ Nitric Acid, Protonated 1A1C2v
1415 H2SO3 Sulfurous acid 1A'Cs
1416 C2H3NO Nitrosoethylene   
1417 CH3NCO methylisocyante   
1418 HOCH2CN cyanomethanol   
1419 CH3COO- acetate anion 1A'eclipsed
1420 CH3NO2 Methane, nitro- 1A'Cs
1421 CH3ONO Methyl nitrite 1A'C1
1422 NH2COOH Carbamic acid 1A'Cs
1423 NH2COOH Carbamic acid 1AC1
1424 H3BO3 Boric acid 1A'C3h
1425 H3AlO3 Aluminum hydroxide   
1426 H3CO3+ carbonic acid, protonated 1A'C3h
1427 C3H4O allenol 1A'Cs
1428 C3H4O Cyclopropanone 1A1C2v
1429 CH2CHCHO Acrolein 1A'Cs
1430 CH2CHCHO Acrolein   
1431 NH2CONH2 Urea 1AC2
1432 NH2CONH2 Urea 1A'Cs
1433 NH2CONH2 Urea 1A1C2v
1434 NH2CSNH2 Thiourea 1AC2
1435 C2H4O2 1,3-dioxetane 1AgD2h
1436 CH3COOH Acetic acid 1A'Cs
1437 CH3OCHO methyl formate 1A'Cs
1438 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1439 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1440 NH3COOH+ protonated Carbamic acid 1A'Cs
1441 CH3COCH2 Acetonyl radical 2A"Cs
1442 CH2C(OH)NH2 1-amino vinyl alchohol   
1443 CH3C(OH)=NH Ethaninidic acid   
1444 CH3CHNOH Acetaldoxime 1A'CS trans
1445 CH3CHNOH Acetaldoxime 1A'CS cis
1446 HCONHCH3 N-methylformamide 1A'CS cis
1447 HCONHCH3 N-methylformamide 1A'CS trans
1448 CH3CSNH2 Ethanethioamide   
1449 CH5N2O+ urea, N-protonated 1A'Cs
1450 H2NCOHNH2+ urea, protonated 1A'Cs
1451 C2H5OO ethylperoxy radical 2A'Cs
1452 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1453 C3H5OH Cyclopropanol 1AC1
1454 C3H6O 2-Propen-1-ol 1AC1
1455 C3H6O Acetone enol 1A'Cs
1456 C3H6O Oxetane 1A1C2v
1457 C3H6O Oxetane 1A'Cs
1458 C3H6O Propylene oxide 1AC1
1459 CH3CH2CHO Propanal 1A'Cs
1460 CH3COCH3 Acetone 1A1C2v
1461 CH3COCH3- acetone anion 2A'Cs
1462 C3H6S Thietane 1A'Cs
1463 C3H6S Thiirane, methyl- 1AC1
1464 CH3CSCH3 Thioacetone 1A1C2v
1465 C2H6O2 1,2-Ethanediol 1AgC2h
1466 CH3OOCH3 dimethylperoxide 1AgC2h
1467 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1468 CH3SSCH3 Disulfide, dimethyl 1AC2
1469 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1470 C3H7OH 1-Propanol 1A'Cs
1471 C3H7OH 1-Propanol   
1472 CH3CHOHCH3 Isopropyl alcohol 1AC1
1473 CH3OC2H5 Ethane, methoxy- 1A'Cs
1474 C3H7SH 1-Propanethiol 1A'Cs
1475 CH3CHSHCH3 2-Propanethiol 1A'Cs
1476 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1477 Li2F2 Lithium fluoride dimer   
1478 Na2Cl2 Disodium dichloride 1AgC2h
1479 C2F2 difluoroacetylene 1ΣgD∞h
1480 C2Cl2 dichloroacetylene 1ΣgC2h
1481 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1482 FNO2 Nitryl fluoride 1A1C2v
1483 FONO Nitrosyl hypofluorite 1A'CS cis
1484 ClNO2 Nitryl chloride 1A1C2v
1485 ClONO chlorine nitrite 1A'CS cis
1486 BrONO Bromine nitrite 1A'CS trans
1487 N2F2 (Z)-Difluorodiazene 1A1C2v
1488 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1489 CF2O Carbonic difluoride 1A1C2v
1490 CF2O+ Carbonic difluoride cation   
1491 COFCl Carbonic chloride fluoride 1A'Cs
1492 CCl2O Phosgene 1A1C2v
1493 Cl2CS Thiophosgene 1A1C2v
1494 COBr2 Carbonic dibromide 1A1C2v
1495 BF3 Borane, trifluoro- 1A'D3h
1496 BF3- Borane, trifluoro- anion 2A1C3v
1497 BF3+ boron trifluoride cation 2A2'D3h
1498 BF3+ boron trifluoride cation 2B2C2v
1499 BF3+ boron trifluoride cation   
1500 AlF3 Aluminum trifluoride 1A1'D3h
1501 BClF2 Chlorodifluoroborane   
1502 AlF2Cl Aluminum chloride difluoride 1A1C2v
1503 ScF3 Scandium trifluoride 1A1'D3h
1504 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1505 BCl3 Borane, trichloro- 1A1'D3h
1506 BCl3+ Boron Trichloride cation   
1507 GaF3 Gallium trifluoride 1A1'D3h
1508 AlCl3 Aluminum trichloride 1A1'D3h
1509 GaCl3 Gallium trichloride 1A1'D3h
1510 BBr3 Boron tribromide 1A1'D3h
1511 ClO3- chlorate anion 1A1C3v
1512 CF3 Trifluoromethyl radical 2A1C3v
1513 CF3- Trifluoromethyl anion 1A1C3v
1514 CF3+ Trifluoromethyl cation 1A1'D3h
1515 CF2Cl difluorochloromethyl radical   
1516 SiF3 Silicon trifluoride radical 2A1C3v
1517 SiF3+ Silicon trifluoride cation 1A1'D3h
1518 CFCl2 dichlorofluoromethyl radical   
1519 CCl3 Trichloromethyl radical 2A1C3
1520 CCl3- Trichloromethyl anion 1A1C3v
1521 CCl3+ Trichloromethyl cation 1A1'D3h
1522 SiCl3 trichlorosilyl radical 2A1C3v
1523 SiCl3+ trichlorosilyl cation 1A1'D3h
1524 CBr3 tribromomethyl radical   
1525 FOOF Perfluoroperoxide 1AC2
1526 ClO2F Chloryl fluoride 1A'Cs
1527 F2SO Thionyl Fluoride 1A'Cs
1528 ClOOCl Dichlorine dioxide 1AC2
1529 FSSF Difluorodisulfane 1AC2
1530 S2F2 Thio-thionyl fluoride 1A'Cs
1531 SOCl2 thionyl chloride 1A'Cs
1532 SSCl2 Thiothionyl chloride   
1533 SeOCl2 selenium oxychloride 1A'Cs
1534 NF3 Nitrogen trifluoride 1A1C3v
1535 NF3- Nitrogen trifluoride anion 2A1C3v
1536 NF3- Nitrogen trifluoride anion 2ACs
1537 NF3+ Nitrogen trifluoride cation 2A1C3v
1538 PF3 Phosphorus trifluoride 1A1C3v
1539 NCl3 nitrogen trichloride 1A1C3v
1540 AsF3 Arsenic trifluoride 1A1C3v
1541 PCl3 Phosphorus trichloride 1A1C3v
1542 SbF3 Antimony Trifluoride   
1543 AsCl3 Arsenous trichloride 1A1C3v
1544 SbCl3 Antimony Trichloride   
1545 NBr3 Nitrogen Tribromide 1A1C3v
1546 PBr3 Phosphorus tribromide 1A1C3v
1547 NI3 Nitrogen triiodide   
1548 PI3 Phosphorus triiodide   
1549 ClSSCl Disulfur dichloride 1AC2
1550 SF3 Sulfur trifluoride 2A'Cs
1551 ClF3 Chlorine trifluoride 1A1'D3h
1552 ClF3 Chlorine trifluoride 1A1C2v
1553 BrF3 Bromine trifluoride 1A1C2v
1554 IF3 iodone trifluoride   
1555 HClO3 Chloric Acid 1A'Cs
1556 HClO3 Chloric Acid 1AC1
1557 CHF3 Methane, trifluoro- 1A1C3v
1558 CHF2Cl difluorochloromethane 1A'Cs
1559 SiHF3 trifluorosilane   
1560 CHFCl2 fluorodichloromethane 1A'Cs
1561 CDCl3 trichloromethane-d 1A1C3v
1562 CHCl3 Chloroform 1A1C3v
1563 CHBrF2 Methane, bromodifluoro- 1A'Cs
1564 SiHCl3 Trichlorosilane 1A1C3v
1565 CHFClBr fluorochlorobromomethane 1AC1
1566 CHBrCl2 Methane, bromodichloro- 1A'Cs
1567 CHF2I difluoroiodomethane   
1568 CHBr2F dibromofluoromethane   
1569 CHFClI fluorochloroiodomethane   
1570 CHClBr2 Methane, dibromochloro- 1A'Cs
1571 CHBr3 bromoform 1A1C3v
1572 NF3H+ protonated nitrogen trifluoride 1A1C3v
1573 AsF3H+ Arsenic trifluoride, protonated   
1574 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1575 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1576 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1577 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1578 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1579 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1580 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1581 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1582 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1583 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1584 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1585 CH3COF Acetyl fluoride 1A'NULL
1586 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1587 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1588 CH3COCl Acetyl Chloride 1A'Cs
1589 C2H4F2 1,2-difluoroethane 1AgC2H anti
1590 C2H4F2 1,2-difluoroethane 1AC2 gauche
1591 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1592 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1593 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1594 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1595 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1596 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1597 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1598 CH2BrCH2Cl 1-bromo-2-chloroethane   
1599 CH2BrCH2Cl 1-bromo-2-chloroethane   
1600 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1601 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1602 CH2CHCH2F Allyl Fluoride   
1603 CH2CHCH2F Allyl Fluoride   
1604 CH3CHCHF trans-1-Fluoro-1-propene   
1605 C3H5Cl 1-Propene, 3-chloro- 1AC1
1606 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1607 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1608 CH2FCH2OH 2-fluoroethanol   
1609 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1610 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1611 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1612 CH2FCH2CH3 1-Fluoropropane   
1613 CH3CHFCH3 2-Fluoropropane 1A'Cs
1614 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1615 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1616 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1617 CH3CH2CH2Br n-propyl bromide 1A'Cs
1618 CH3CHBrCH3 i-propyl bromide 1A'Cs
1619 B5H9 pentaborane9   
1620 C5H4 pentatetraene   
1621 C5H5 cyclopentadienyl radical 2B1C2v
1622 C5H5- cylopentadienyl anion 1A1'D5h
1623 C5H6 1,3-Cyclopentadiene 1A1C2v
1624 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1625 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1626 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1627 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1628 C5H6 Cyclopropylacetylene 1A'C1
1629 C5H6 Propellane 1A1D3h
1630 C5H7 cyclopentenyl radical 2A2C2v
1631 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1632 C5H8 1,2-Pentadiene 1A'C1
1633 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1634 C5H8 1,3-Pentadiene, (E)- 1A'C1
1635 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1636 C5H8 1,4-Pentadiene 1AC2
1637 C5H8 1-pentyne 1A'Cs
1638 C5H8 2,3-Pentadiene 1AC1
1639 C5H8 Bicyclo[1.1.1]pentane   
1640 C5H8 Cyclobutane, methylene- 1A'Cs
1641 C5H8 Cyclopentene 1A'Cs
1642 C5H8 Ethenylcyclopropane 1A'Cs
1643 C5H10 1-Butene, 2-methyl- 1AC1
1644 C5H10 2-Butene, 2-methyl- 1A'Cs
1645 C5H10 2-Pentene, (E)- 1A'Cs
1646 C5H10 2-Pentene, (Z)- 1AC1
1647 C5H10 Cyclopentane 1AC1
1648 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1649 CH2CHCH2CH2CH3 1-pentene 1AC1
1650 CH2CHCH2CH2CH3 1-pentene 1AC1
1651 C5H11 2-Methylbut-2-yl radical 1AC1
1652 C5H12 Butane, 2-methyl- 1AC1
1653 C5H12 Pentane 1A1C2v
1654 C5H12 Propane, 2,2-dimethyl- 1A1Td
1655 Si(CH3)4 tetramethylsilane 1A1Td
1656 N2O3 Dinitrogen trioxide 1A'Cs
1657 C3H2N2 Malononitrile 1A1Cs
1658 CH2N4 1H-Tetrazole 1A'Cs
1659 C3H3N2 imidazolyl radical 2B1C2v
1660 C3H3N2- imidizolyl anion 1A1C2v
1661 C4H4N pyrrolide radical 2A2C2v
1662 C4H4N- pyrrolide anion 1A1C2v
1663 C3H4N2 1H-Imidazole 1A'Cs
1664 C3H4N2 1H-Pyrazole 1A'Cs
1665 C3H4N2 2H-Imidazole 1A1C2v
1666 C3H4N2 4H-Imidazole 1A'Cs
1667 C4H5N (E)-2-Butenenitrile 1A'Cs
1668 C4H5N (Z)-2-Butenenitrile 1A'Cs
1669 C4H5N Cyclopropanecarbonitrile 1A'Cs
1670 C4H5N Pyrrole 1A1C2v
1671 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1672 C4H6N+ pyrrole, beta-protonated 1A'Cs
1673 C4H6N+ pyrrole, protonated 1A1C2v
1674 C3H6N2 3-Aminopropionitrile 1A'Cs
1675 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1676 CH3CH2CH2CN Butanenitrile 1A'Cs
1677 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1678 C5H8 Spiropentane 1A1D2d
1679 C4H9N Cyclobutylamine 1A'Cs
1680 C4H9N Pyrrolidine 1A'Cs
1681 C3H10N2 1,2-Diaminopropane 1AC1
1682 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1683 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1684 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1685 NH(C2H5)2 diethylamine 1A'Cs
1686 NC4H12+ tetramethyl ammonium cation 1A1Td
1687 C3O2 Carbon suboxide 1ΣGD∞h
1688 C3O2+ Carbon suboxide cation 2ΠUD∞h
1689 B2O3 diboron trioxide   
1690 B2O3 diboron trioxide   
1691 MgCO3 Magnesium Carbonate 1A1C2v
1692 BeCO3 Beryllium Carbonate 1A1C2v
1693 CaCO3 Calcium Carbonate 1A1C2v
1694 ONONO Nitrosyl nitrite 1A1C2v
1695 PO4--- phosphate 1A1Td
1696 SO4-- sulfate 1A1Td
1697 HOONO2 peroxy nitric acid 1AC1
1698 HSO4- bisulfate anion 1A'Cs
1699 C3H2O2 Propiolic acid 1A'Cs
1700 CHOCOOH oxo acetic acid 1A'Cs
1701 CHOOCHO diformyl ether   
1702 H2SO4 Sulfuric acid 1AC1
1703 H2SeO4 Selenic acid 1AC2
1704 C3H3NO Isoxazole 1A'Cs
1705 C3H3NO Oxazole 1A'Cs
1706 C3H3NS Thiazole   
1707 CH3NO3 Methyl nitrate 1A'Cs
1708 H3PO4 Phosphoric Acid 1AC3
1709 C4H4O Furan 1A1C2
1710 CH3COCCH 3-butyn-2-one 1A'Cs
1711 C4H4S Thiophene 1A1C2v
1712 C4H4Se selenophene   
1713 C3H4O2 β–Propiolactone 1A'Cs
1714 C3H4O2 2-Propenoic acid 1A'Cs
1715 C3H4O2 Methyl glyoxal 1A'Cs
1716 C3H4O2 propanedial 1AC1
1717 C3H4O2 propenalol 1A'Cs
1718 HOCHCCHOH allenediol 1AC2
1719 C2H4O3 1,2,3-trioxolane 1A'Cs
1720 C2H4O3 trioxolane124 1AC2
1721 HOCH2COOH Hydroxyacetic acid 1ACs
1722 CH2CHCONH2 Acrylamide 1ACs
1723 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1724 CH3OCH2CN Methoxyacetonitrile 1AC1
1725 CH5N3S Hydrazinecarbothioamide 1AC1
1726 H2NCH2COOH Glycine 1A'Cs
1727 CH3SO2NH2 methanesulfonamide 1A'Cs
1728 C4H6O cis-2-butenal 1ACs
1729 C4H6O Cyclobutanone 1A1C2v
1730 C4H6O Furan, 2,3-dihydro- 1AC1
1731 C4H6O Furan, 2,5-dihydro- 1A1Cs
1732 CH2CHOCHCH2 Vinyl ether 1A1C2v
1733 CH2CHOCHCH2 Vinyl ether 1AC1
1734 CHOCHCHCH3 2-Butenal 1A'Cs
1735 C4H6S Thiophene, 2,3-dihydro- 1AC1
1736 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1737 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1738 CH2CHSCHCH2 Divinyl sulfide   
1739 C2H6N2O Urea, methyl- 1AC1
1740 C3H6O2 1,3-Dioxolane 1AC2
1741 CH3CH2COOH Propanoic Acid 1A'Cs
1742 CH3COOCH3 methyl acetate 1A'Cs
1743 HCOOC2H5 Ethyl formate 1A'Cs
1744 C2H6O2S Dimethyl sulfone 1A1C2v
1745 CH3SSSCH3 dimethyl trisulfide 1AC2
1746 C3H7NO dimethylformamide 1A'Cs
1747 C2H3OC2H5 Ethene, ethoxy- 1AC1
1748 C4H8O Cyclobutanol 1A'C1
1749 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1750 CH3COCH2CH3 2-Butanone 1AC1
1751 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1752 CHOCH2CH2CH3 Butanal 1A'Cs
1753 C4H8S Thiophene, tetrahydro- 1AC1
1754 C3H8O2 1,3-Propanediol 1A1C1
1755 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1756 C3H8O2 Methane, dimethoxy- 1AC2
1757 C3H8O2 Propylene glycol 1AC1
1758 C3H8S2 1,3-Propanedithiol 1A1C1
1759 C4H10O 1-Butanol 1A'Cs
1760 C4H10O 1-Propanol, 2-methyl- 1AC1
1761 C4H10O 2-Butanol, (.+/-.)- 1AC1
1762 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1763 C4H10O Ethoxy ethane 1A1C2v
1764 C4H10O Methyl propyl ether 1AC1
1765 C4H10O Propane, 2-methoxy- 1A'Cs
1766 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1767 C2H5SC2H5 Diethyl sulfide 1A1C2v
1768 C4H9SH 1-Butanethiol   
1769 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1770 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1771 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1772 FNO3 Fluorine nitrate 1A'Cs
1773 ClONO2 Chlorine nitrate 1A'Cs
1774 BrONO2 Bromine nitrate 1A'Cs
1775 TiCl4 Titanium tetrachloride 1A1Td
1776 ClO4- perchlorate anion 1A1Td
1777 BF4- tetrafluoroboron anion 1A1Td
1778 ClFO3 Perchloryl fluoride 1A1Cs
1779 SO2F2 Sulfuryl fluoride 1A1C2v
1780 SO2Cl2 Sulfuryl chloride 1A1C2v
1781 F3NO Nitrogen trifluoride oxide 1A1C3v
1782 F3PO Phosphoryl fluoride 1A1C3v
1783 Cl3PO Phosphoryl chloride 1A1C3v
1784 CF4 Carbon tetrafluoride 1A1Td
1785 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1786 SiF4 Silicon tetrafluoride 1A1Td
1787 CF2Cl2 difluorodichloromethane 1A1C2v
1788 TiF4 Titanium tetrafluoride 1A1Td
1789 CFCl3 Trichloromonofluoromethane 1A1C3v
1790 CF3Br Bromotrifluoromethane 1A1C3v
1791 GeF4 Germanium tetrafluoride 1A1Td
1792 CCl4 Carbon tetrachloride 1A1Td
1793 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1794 SiCl4 Silane, tetrachloro- 1A1Td
1795 CBrCl2F bromodichlorofluoromethane   
1796 CF3I trifluoroiodomethane 1A1C3v
1797 CBrCl3 Methane, bromotrichloro- 1A1C3v
1798 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1799 GeCl4 Germanium Tetrachloride 1A1Td
1800 CBr2ClF dibromochlorofluoromethane   
1801 CBr2Cl2 dibromodichloromethane 1A1C2v
1802 CFBr3 fluorotribromomethane 1A1C3v
1803 CFClBrI fluorochlorobromoiodomethane   
1804 CBr3Cl tribromochloromethane 1A1C3v
1805 CF2I2 difluorodiiodomethane   
1806 CBr4 Carbon tetrabromide 1A1Td
1807 CCl2I2 dichlorodiiodomethane   
1808 SiBr4 Silicon tetrabromide 1A1Td
1809 GeBr4 Germanium tetrabromide   
1810 CI4 tetraiodomethane   
1811 SiI4 silicon tetraiodide   
1812 ClOF3 Chlorine trifluoride oxide 1A'Cs
1813 SF4 Sulfur tetrafluoride 1A1C2v
1814 SeF4 Selenium tetrafluoride   
1815 SCl4 Sulfur tetrachloride   
1816 C2HF3 Trifluoroethylene 1A'Cs
1817 C2HF3+ Trifluoroethylene cation 2A"Cs
1818 CHClCCl2 Trichloroethylene 1A'Cs
1819 HClO4 perchloric acid 1ACs
1820 HSO3F Fluorosulfonic acid 1AC1
1821 CF3OH trifluoromethanol 1A'Cs
1822 CH2ClCCCl 1,3-dichloropropyne   
1823 CHCl2CCH 3,3-dichloropropyne   
1824 CHCl2CHO dichloroacetaldehyde 1AC1
1825 CHCl2CHO dichloroacetaldehyde   
1826 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1827 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1828 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1829 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1830 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1831 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1832 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1833 SiCl3CH3 methyltrichlorosilane 1A1C3v
1834 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1835 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1836 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1837 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1838 CH2FCH2CH2F 1,3-difluoropropane   
1839 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1840 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1841 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1842 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1843 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1844 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1845 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1846 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1847 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1848 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1849 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1850 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1851 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1852 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1853 XeF4 Xenon tetrafluoride   
1854 C2H2N2O Furazan   
1855 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1856 NH3BF3 Amminetrifluoroboron 1A1C3v
1857 C6H2 hexatriyne 1ΣgD∞h
1858 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1859 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1860 C6H4 Benzyne 1A1C2v
1861 C6H5 phenyl 2A1C2v
1862 C6H5- phenyl anion 1A1C2v
1863 C6H6 Prismane   
1864 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1865 C6H6 Benzene 1A1gD6h
1866 C6H6 Benzvalene 1A1C2v
1867 C6H6 Dewar Benzene   
1868 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1869 C6H6 Trimethylenecycopropane 1A'D3h
1870 C6H7+ benzene, protonated 1A1C2v
1871 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1872 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1873 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1874 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1875 C6H8 1,4-Cyclohexadiene 1AgC2v
1876 C6H8 3-Methylenecyclopentene 1AC1
1877 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1878 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1879 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1880 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1881 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1882 C6H10 1,4-Hexadiene, (E)- 1AC1
1883 C6H10 1,4-Hexadiene, (Z)- 1AC1
1884 C6H10 1,5-Hexadiene 1AgC2
1885 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1886 C6H10 1-Hexyne 1A'Cs
1887 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1888 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1889 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1890 C6H10 2-Hexyne 1A'C1
1891 C6H10 3-Hexyne 1A1C2v
1892 C6H10 cyclohexene 1AC2
1893 C6H10 Cyclopentene, 1-methyl- 1AC1
1894 C6H10 Cyclopentene, 3-methyl- 1AC1
1895 C6H10 Cyclopentene, 4-methyl- 1AC1
1896 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1897 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1898 C6H12 (E)-2-Hexene 1AC1
1899 C6H12 (E)-3-methylpent-2-ene 1AC1
1900 C6H12 (E)-hex-3-ene 1AGCi
1901 C6H12 (Z)-3-methylpent-2-ene 1AC1
1902 C6H12 (Z)-hex-2-ene 1AC1
1903 C6H12 (Z)-hex-3-ene 1AC2
1904 C6H12 2,3-dimethylbut-1-ene 1A'C2
1905 C6H12 Cyclohexane 1A1gChair
1906 C6H12 Cyclohexane 1Atwist boat
1907 C6H12 Cyclopentane, methyl- 1AC1
1908 C6H12 Ethylcyclobutane 1AC1
1909 C6H12 hex-1-ene 1A'Cs
1910 C6H14 Butane, 2,2-dimethyl- 1A'C1
1911 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1912 C6H14 Hexane 1AgC2h
1913 C6H14 Pentane, 2-methyl- 1AC1
1914 C6H14 Pentane, 3-methyl- 1A'Cs
1915 C4N2 2-Butynedinitrile 1ΣgD∞h
1916 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1917 C4H2N2 Fumaronitrile 1AgC2h
1918 C2H2N4 sym-tetrazine 1AgD2h
1919 C3H3N3 1,3,5-Triazine 1A1'D3h
1920 CH3N5 5-Aminotetrazole 1AC1
1921 C4H4N2 1,3-Diazine 1A1C2v
1922 C4H4N2 Pyrazine 1AgD2h
1923 C4H4N2 Pyridazine 1A1C2v
1924 C4H4N2 Succinonitrile 1AgC2h
1925 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1926 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1927 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1928 C5H5N Pyridine 1A1C2v
1929 B3N3H6 borazine 1A1'D3h
1930 C6H6 Fulvene 1A1C2v
1931 C5H6N+ Pyridinium 1A1C2v
1932 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1933 C5H7N (E)-2-Pentenenitrile 1A'Cs
1934 C5H7N (E)-3-Pentenenitrile 1AC1
1935 C5H7N (Z)-2-Pentenenitrile 1AC1
1936 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1937 C5H7N Cyclobutanecarbonitrile 1A'Cs
1938 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1939 C5H9N Butanenitrile, 2-methyl- 1AC1
1940 C5H9N Pentanenitrile 1A'Cs
1941 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1942 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1943 C5H11N Cyclopentanamine 1A'Cs
1944 C5H11N Piperidine 1A'NH equatorial
1945 C5H11N Piperidine 1A'NH axial
1946 C4H12N2 1,2-Butanediamine 1AC1
1947 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1948 Na2CO3 Sodium Carbonate 1A1C2v
1949 C2O4-- oxalate anion 1A1D2d
1950 MgSO4 Magnesium Sulfate 1A1C2v
1951 N2O4 Dinitrogen tetroxide 1AgD2d
1952 C3H2O3 vinylene carbonate   
1953 C2H2O4 Oxalic Acid 1AgC2h
1954 C2H3NO3 Oxamic acid 1A'H out
1955 C2H3NO3 Oxamic acid 1A'H in
1956 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1957 C2H4N2O2 Oxalamide 1AgC2h
1958 C2H4N2S2 Ethanedithioamide 1AGC2h
1959 C2H4CO3 Ethylene carbonate 1A1C2v
1960 C2H4CO3 Ethylene carbonate 1AC2
1961 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1962 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1963 C2H4O4 Formic acid dimer 1AGC2h
1964 C4H5NO 3-Methylisoxazole 1AC1
1965 C4H5NO Isoxazole, 5-methyl- 1AC1
1966 C4H5NS 4-Methylthiazole 1AC1
1967 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1968 C5H6O 2H-Pyran   
1969 C5H6O 2-methylfuran 1A'Cs
1970 C5H6O 3-Methylfuran 1A'Cs
1971 C5H6O Pentadienal   
1972 C5H6S Thiophene, 2-methyl- 1A'Cs
1973 C5H6S Thiophene, 3-methyl- 1A'Cs
1974 C4H6O2 γ–Butyrolactone 1AC1
1975 C4H6O2 2,3-Butanedione 1AgC2h
1976 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1977 C4H6O2 Crotonic Acid 1A'Cs
1978 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1979 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1980 C4H6OS Vinyl sulfoxide 1A'Cs
1981 CH6N4S Carbonothioic dihydrazide 1AC2
1982 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1983 C2H6N2O2 Dimethylnitroamine 1AC1
1984 C3H6O3 1,3,5-Trioxane 1A1C1
1985 C3H6S3 1,3,5-Trithiane 1A1C3v
1986 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1987 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1988 C4H7NO 2-Pyrrolidinone 1AC1
1989 C4H7NO Ethoxyacetonitrile 1A'Cs
1990 C4H7NO Methacrylamide 1AC1
1991 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1992 C3H7ONO Propyl nitrite 1A'Cs
1993 C3H7ONO Propyl nitrite 1AC1
1994 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1995 CH3CH(NH2)COOH Alanine 1AC1
1996 CH3NHCH2COOH Sarcosine 1AC1
1997 NH2CH2CH2COOH β–alanine 1AC1
1998 NH2COOC2H5 Urethane 1AC1
1999 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2000 C5H8O Cyclopentanone 1AC2
2001 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2002 C5H8O Methyl cyclopropyl ketone 1A'Cs
2003 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2004 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2005 NH2CONHC2H5 Urea, ethyl- 1AC1
2006 C4H8O2 1,3-Dioxane 1A'Cs
2007 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2008 C4H8O2 1,4-Dioxane 1AgC2h
2009 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2010 C4H8O2 Ethyl acetate 1A'Cs
2011 C4H8OS s-Ethyl thioacetate 1AC1
2012 C3H8O3 1,2,3-Propanetriol 1AC1
2013 C3H8O2S (Methylsulfonyl)ethane 1AC1
2014 C4H9NO Butanamide 1AC1
2015 C4H9NO Propanamide, 2-methyl- 1AC1
2016 C5H10O 2-Butanone, 3-methyl- 1AC1
2017 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2018 C5H10O 2-methylbutyraldehyde 1AC1
2019 C5H10O 2-Pentanone 1AC1
2020 C5H10O 3-Pentanone 1A1C2v
2021 C5H10O Cyclopentanol 1AC1
2022 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2023 C5H10O Pentanal 1A'C1
2024 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2025 C5H10S 3-Ethylthio-1-propene 1A'C1
2026 C5H10S Cyclopentanethiol 1AC1
2027 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2028 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2029 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2030 C4H10O2 1,3-Butanediol 1AC1
2031 C4H10O2 1,4-Butanediol 1AgC2h
2032 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2033 C4H10OS Diethyl sulfoxide 1AC1
2034 C4H10S2 1,4-Butanedithiol 1AgC2h
2035 C4H11NO Diethylhydroxylamine 1A'Cs
2036 C5H12O 1-Butanol, 2-methyl- 1AC1
2037 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2038 C5H12O 1-Pentanol 1A'Cs
2039 C5H12O 2-Butanol, 3-methyl- 1AC1
2040 C5H12O 2-Pentanol 1AC1
2041 C5H12O 3-Pentanol 1AC1
2042 C5H12O Butane, 1-methoxy- 1A'Cs
2043 C5H12O Propane, 1-ethoxy- 1A'Cs
2044 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2045 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2046 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2047 C5H12S 1-Pentanethiol 1A'C1
2048 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2049 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2050 C5H12S Butane, 1-(methylthio)- 1A'Cs
2051 C5H12S Ethyl propyl sulfide 1A'Cs
2052 C5H12S Propane, 2-(ethylthio)- 1A'C1
2053 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2054 C4F2 difluorobutadiyne   
2055 ClCOClCO Oxalyl chloride 1AGC2h
2056 CF3CN Acetonitrile, trifluoro- 1A1C3v
2057 B2F4 Diboron tetrafluoride 1A1D2d
2058 B2Cl4 Diboron tetrachloride 1A1D2
2059 C2F4 Tetrafluoroethylene 1AgD2h
2060 C2ClF3 Ethene, chlorotrifluoro-   
2061 CF2CCl2 difluorodichloroethylene 1A1C2v
2062 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2063 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2064 C2Cl4 Tetrachloroethylene 1AgD2h
2065 C2Br4 tetrabromoethene   
2066 CF3OF Trifluoromethylhypofluorite 1A'Cs
2067 SiF5- silicon pentafluoride anion   
2068 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2069 PF5 Phosphorus pentafluoride 1A1'D3h
2070 AsF5 Arsenic pentafluoride 1A1'D3h
2071 PCl5 Phosphorus pentachloride 1A1'C4v
2072 SF5 Sulfur pentafluoride 2A1C4v
2073 SF5 Sulfur pentafluoride 2A'Cs
2074 SF5+ pentafluoro sulfur cation 1A1'D3h
2075 BrF5 bromine pentafluoride 1A1C4v
2076 ClF5 chlorinepentafluoride 1A1C4v
2077 IF5 pentafluoroiodine   
2078 CF3CHO trifluoroacetaldehyde 1A'Cs
2079 CCl3CHO trichloroacetaldehyde 1A'Cs
2080 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2081 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2082 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2083 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2084 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2085 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2086 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2087 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2088 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2089 CF3COOH trifluoroacetic acid 1A'Cs
2090 C4H3ClO Furan, 2-chloro 1A'Cs
2091 C4H3ClO Furan,3-chloro 1A'Cs
2092 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2093 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2094 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2095 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2096 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2097 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2098 C5H11Cl Pentane, 1-chloro- 1A'Cs
2099 C4H8O2 Butanoic acid 1AC1
2100 C6H5CH2 benzyl radical 2B1Cs
2101 C7H7 cycloheptatrienyl radical 2A2C2v
2102 C7H7+ cycloheptatrienyl cation 1A1'D7h
2103 C7H8 Norbornadiene 1A1C2v
2104 C7H12 Norbornane 1A1C2v
2105 C7H14 cycloheptane 1AC2
2106 C7H16 2-methylhexane 1AC1
2107 C7H16 3-methylhexane 1AC1
2108 C7H16 heptane 1A1C2v
2109 CH(CN)3 tricyanomethane   
2110 HN=C=C(CN)2 Dicyanoketenimine   
2111 C6H5NH2 aniline 1A'Cs
2112 C6H13N cyclohexanamine 1AC1
2113 C6H15N triethylamine 1AC3
2114 N2O5 Dinitrogen pentoxide 1A'Cs
2115 C4H2O3 Maleic Anhydride 1A1C2v
2116 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2117 C5H4O2 furfural 1A'OCCO cis
2118 C5H4O2 furfural 1A'OCCO trans
2119 C6H5OH phenol 1A'Cs
2120 C6H6O 2,5-Cyclohexadienone 1A1C2v
2121 HO2CCHNH2CH2OH Serine 1AC1
2122 C5H8O2 Acetylacetone 1AC2
2123 C7H10 Norbornene   
2124 C6H10O cyclohexanone 1A'Cs
2125 C6H12O Oxepane   
2126 C3H7OC3H7 di-n-propyl ether 1A1C2v
2127 C3H7OC3H7 di-n-propyl ether 1AC2
2128 F2CCCF2 tetrafluoroallene   
2129 CF3COO- trifluoro acetate anion 1A'Cs
2130 CF3COF trifluoroacetyl fluoride 1A'Cs
2131 PF6 Hexafluorophosphate neutral 2B2C2v
2132 PF6- Hexafluorophosphate ion 1A1GOh
2133 SF6 Sulfur Hexafluoride 1A1GOh
2134 SeF6 Selenium hexafluoride 1A1GOh
2135 SF5Cl sulfur chloropentafluoride 1A1C4v
2136 CF3CHF2 pentafluoroethane 1A'Cs
2137 C6H5F Fluorobenzene 1A1C2v
2138 C6H5Cl chlorobenzene 1A1C2v
2139 C6H5Br bromobenzene 1A1C2v
2140 C8H6 Calicene 1A1C2v
2141 C6H5CCH phenylacetylene 1A1C2v
2142 C8H6 benzocyclobutadiene 1A1C2v
2143 C8H6 Pentalene 1AgC2h
2144 C6H5CHCH2 Styrene 1A'Cs
2145 C8H8 cubane 1A1GOh
2146 C8H8 cyclooctatetraene 1A1D2d
2147 C6H5CH2CH3 Ethylbenzene 1A'Cs
2148 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2149 C8H14 Bicyclo[2.2.2]octane 1A1D3
2150 C8H16 cyclooctane 1A1D4d
2151 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2152 C8H18 Octane 1AGC2h
2153 C6H5CN phenyl cyanide 1A1C2v
2154 C6H12N2 Triethylenediamine 1A1'D3h
2155 C6H12N2 Triethylenediamine 1A1D3
2156 S4N4 Tetrasulfur tetranitride   
2157 S8 Octasulfur 1A1D4d
2158 C6H4O2 parabenzoquinone 1AgD2h
2159 C6H5CHO benzaldehyde 1A'Cs
2160 C6H5OCH3 Anisole 1A'Cs
2161 C5H9NO2 Proline 1AC1
2162 C6H12O2 Methyl pivalate 1AC1
2163 C6H12O2 Hexanoic acid 1A1Cs
2164 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2165 C4F4 tetrafluorcyclobutadiene 1AGC2h
2166 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2167 CF3CF2Cl pentafluorochloroethane 1A'Cs
2168 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2169 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2170 C2F6 hexafluoroethane 1A1gD3d
2171 C2Cl6 hexachloroethane 1A1gD3d
2172 C6H4F2 orthodifluorobenzene 1A1C2v
2173 C6H4F2 1,4-difluorobenzene 1AgD2h
2174 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2175 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2176 C6H4Cl2 1,4-dichlorobenzene   
2177 C6H5NO nitrosobenzene 1A'Cs
2178 C9H8 Indene 1A'Cs
2179 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2180 C9H12 n-propyl benzene 1A'Cs
2181 C9H20 Nonane 1A1C2v
2182 C(CN)4 tetracyanomethane 1A1Td
2183 C5H4N4 purine 1ACs
2184 C8H7N Indole 1A'Cs
2185 C3H3N3O3 cyanuric acid 1A1'D3h
2186 C6H5NO2 Nitrobenzene 1A1C2v
2187 C6H5COOH benzoic acid 1A'Cs
2188 CH3COC6H5 acetophenone 1AC1
2189 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2190 C3F6 hexafluoropropene   
2191 C6H3F3 Benzene trifluoride 123 1A1C2v
2192 C8H18O 1-Octanol   
2193 C10H8 Azulene 1A1C2v
2194 C10H8 naphthalene 1AgD2h
2195 C10H10 bullvalene   
2196 C10H16 adamantane 1A1Td
2197 C6N4 Tetracyanoethylene 1AGD2h
2198 C10H22 Decane 1AGC2h
2199 C4F6 perfluorobutadiene 1AgC2h
2200 C4F6 perfluorobutadiene 1AC2
2201 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2202 C3F8 perfluoropropane 1A1C2v
2203 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2204 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2205 B12H12-- Dodecahydrododecaborate(2-)   
2206 C12H8 biphenylene 1AgD2h
2207 C12H10 biphenyl 1AD2
2208 C12H10 Heptalene 1AC2
2209 C6H12O6 Inositol 1A1GD3d
2210 C6F6 hexafluorobenzene 1A1GD6h
2211 S2F10 disulphur decafluoride   
2212 C14H10 Anthracene 1AgD2h
2213 C14H14 Bibenzyl 1AC2
2214 C12H10N2 azobenzene 1AGC2h
2215 C6H5COC6H5 benzophenone 1AC2
2216 C16H10 Pyrene 1AgD2h
2217 C19H16 Triphenylmethane 1AC3
2218 C24H12 Coronene 1A1GD6h
2219 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 He Helium atom he  
4 He- Helium atom anion he-  
5 He+ Helium atom cation he+  
6 HeH Helium hydride heh  
7 He2+ helium diatomic cation he2+  
8 Na+ Sodium atom cation na+  
9 K+ Potassium atom cation k+  
10 Ca- Calcium atom anion ca-  
11 Zn- Zinc atom anion zn-  
12 Zn+ Zinc atom cation zn+  
13 Ti- Titanium atom anion ti-  
14 Ti+ Titanium atom cation ti+  
15 Cr Chromium atom cr  
16 Mn Manganese atom mn  
17 HI+ Hydrogen iodide cation hi+  
18 Fe Iron atom fe  
19 Co Cobalt atom cobalt  
20 Ni Nickel atom ni  
21 NaLi+ lithium sodium cation lina+  
22 SiC+ silicon monocarbide cation sic+  
23 SiN Silicon nitride sin  
24 TiN Titanium mononitride tin  
25 SbN Antimony nitride sbn  
26 MgO+ magnesium oxide cation mgo+  
27 MgS- magnesium sulfide anion mgs-  
28 H2ONH3 Water Ammonia Dimer h2onh3  
29 KI Potassium Iodide ki  
30 ZnF- Zinc monofluoride anion znf-  
31 ZnF+ Zinc monofluoride cation znf+  
32 SbF Antimony monofluoride sbf  
33 SbCl Antimony monochloride sbcl  
34 BrF+ bromine fluoride cation brf+  
35 BrCl+ bromine chloride cation brcl+  
36 FHF Hydrogen difluoride fhf  
37 H2F2 Hydrogen fluoride dimer h2f2  
38 CuCN Copper cyanide cucn  
39 HCNN diazomethyl radical hcnn  
40 NH2BHNH2 diaminoborane nh2bhnh2  
41 NH2CH2NH3+ diaminoethane, protonated pdam  
42 CS2H+ Carbon disulfide, protonated cs2h+  
43 HNNO nitrosoazane hnno  
44 CH3CO- Acetyl anion ch3co-  
45 NH3CHO+ Formamide, N-Protonated nh3cho+  
46 H2OH2CO water formaldehyde dimer h2oh2co  
47 CH3OHH2O methanol water dimer ch3ohh2o  
48 H2OCH3OH water methanol dimer h2och3oh  
49 FOO Dioxygen monofluoride radical foo  
50 SF2+ sulfur difluoride cation sf2+  
51 CH2CHF+ fluoroethene cation ch2chf+  
52 CH3SiFH2 fluoromethylsilane ch3sifh2  
53 B(CH3)3 trimethylborane bme3  
54 SiH(CH3)3 trimethylsilane trimsi  
55 C3H7N Azetidine azet  
56 Li2O2 dilithium dioxide li2o2  
57 HSO3 Hydroxysulfonyl radical hso3  
58 C2H2CO cyclopropenone c2h2co  
59 HCCCHO 2-propynal hcccho  
60 C2H2O2+ Ethanedial cation c2h2o2+  
61 H2CS3 thiocarbonic acid h2cs3  
62 C3H4O 2-Propyn-1-ol c107197  
63 C3H4O Methylketene c6004440  
64 NH2CONH2+ Urea cation urea+  
65 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
66 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
67 HCOOHH2O Formic acid water dimer hcoohh2o  
68 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
69 CH3SOCH3 Dimethyl sulfoxide dmso  
70 CH3COHCH3+ acetone, protonated acetoneh+  
71 H2OCH3OCH3 water dimethylether dimer h2och3och3  
72 Na2F2 Sodium Fluoride Dimer na2f2  
73 AlBr3 Aluminum Bromide albr3  
74 ClO3 Chlorine trioxide clo3  
75 BrO3- Bromate anion bro3-  
76 AsBr3 Arsenic tribromide asbr3  
77 CHCl2I dichloroiodomethane chcl2i  
78 CHI3 Iodoform chi3  
79 C2H2Br2 1,1-dibromoethene c2h2br2  
80 CH2FCHO Fluoroacetaldehyde ch2fcho  
81 CH2CFCH3 2-fluoropropene 2fpro  
82 C3H9O+ trimethyl oxonium cation c3h9o+  
83 C5H7 1,3-pentadienyl radical pdyl  
84 CH3CCCH2CH3 2-Pentyne 2pentyne  
85 C2H3N3 1H-1,2,4-Triazole c288880  
86 C4H5N 2H-pyrrole pyrrole2  
87 C4H5N 3H-pyrrole pyrrole3  
88 CH2CHCH2CN Allylcyanide ch2chch2cn  
89 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
90 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
91 CH3C(O)OO acetyl peroxy radical ch3coo2  
92 C4H4O+ Furan cation furan+  
93 C4H8O Furan, tetrahydro- thf  
94 C4H10O+ 1-Butanol cation butanol1+  
95 CCl4+ Carbon tetrachloride cation ccl4+  
96 CCl3I trichloroiodomethane ccl3i  
97 CBr3I tribromoiododmethane cbr3i  
98 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
99 CHClCCHCl 1,3-dichloroallene chclcchcl  
100 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
101 NH3BCl3 Amminetrichloroboron nh3bcl3  
102 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
103 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
104 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
105 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
106 C4H9F 1-fluorobutane butaf1  
107 CH3CHFCH2CH3 2-fluorobutane butaf2  
108 C6H6 3,4-Dimethylenecyclobutene cb34m  
109 C6H6+ Benzene cation c6h6+  
110 C6H8 1,3-Cyclohexadiene cyhexadiene13  
111 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
112 C6H12 2,3-dimethyl-but-2-ene tmeet  
113 C6H12 3-methylenepentane c760214  
114 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
115 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
116 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
117 C5H5N E-2,4-pentadienenitrile bdcn  
118 Li2CO3 Lithium Carbonate li2co3  
119 C4H4O2 2(5H)-Furanone furanone  
120 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
121 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
122 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
123 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
124 HCONH2CN2H4 formamide aminomethanimine dimer d13  
125 C5H12S 2-Butanethiol, 2-methyl- c1679090  
126 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
127 C2F4+ Tetrafluoroethylene cation c2f4+  
128 C2FCl3 fluorotrichloroethene c2fcl3  
129 SbCl5 Antimony pentachloride sbcl5  
130 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
131 C7H8 cycloheptatriene cht  
132 C7H8 Quadricyclane qucy  
133 C6H7N 2-Methylpyridine mp  
134 C5H5NO 2(1H)-Pyridinone c72762006  
135 C5H5NO 2(3H)-Pyridinone c9000048  
136 C5H5NO 2(5H)-Pyridinone c9000037  
137 C5H5NO 2-Pyridinol c109104  
138 C5H5NO 3(2H)-Pyridinone c9000004  
139 C5H5NO 3(4H)-Pyridinone c9000026  
140 C5H5NO 3(6H)-Pyridinone c9000015  
141 C5H5NO 3-Pyridinol c109002  
142 C5H5NO 4(1H)-Pryidinone c9000060  
143 C5H5NO 4(3H)-Pryidinone c9000059  
144 C5H5NO 4-Pyridinol c626642  
145 C6H6O 2,4-Cyclohexadienone c24599573  
146 C6H5SH Benzenethiol phsh  
147 C4H8O2S Sulfolane sulfolane  
148 CH(C2H3)3 trivinyl methane tvm  
149 C6H12O hexanal c6h12o  
150 CF3COCl trifluoroacetyl chloride cf3cocl  
151 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
152 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
153 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
154 CCl3CHCl2 pentachloroethane ccl3chcl2  
155 CH3C6H4CH3 meta-xylene mxylene  
156 CH3C6H4CH3 paraxylene pxylene  
157 C4O4-- squarate dianion c4o4--  
158 C4H4N2O2 Uracil uracil  
159 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
160 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
161 IF7 Iodine heptafluoride if7  
162 C6H4F2 metadifluorobenzene mdfb  
163 Fe(C5H5)2 ferrocene fecp2  
164 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
165 C12H8 Acenaphthylene acenaph  
166 C13H10 Fluorene fluorene  
167 C14H10 Phenanthrene phenanthrene  
168 C18H12 Tetracene tetracene