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List of which calculations are completed at HF /LANL2DZ

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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 Li+ Lithium atom cation 1SKh
15 Na Sodium atom 2SKh
16 Na- Sodium atom anion 1SKh
17 K Potassium atom 2SKh
18 K- Potassium atom anion 1SKh
19 K+ Potassium atom cation 1SKh
20 Cu Copper atom 2SKh
21 Cu- Copper atom anion 1SKh
22 Cu+ Copper atom cation 1SKh
23 LiH Lithium Hydride 1ΣC∞v
24 LiH- lithium hydride anion 2ΣC∞v
25 LiH+ lithium hydride cation 2ΣC∞v
26 NaH sodium hydride 1ΣC∞v
27 NaH- sodium hydride anion 2ΣC∞v
28 NaH+ sodium hydride cation 2ΣC∞v
29 KH Potassium hydride 1ΣC∞v
30 KH+ Potassium hydrogen cation 2ΣC∞v
31 CuH Copper monohydride 1ΣC∞v
32 Be Beryllium atom 1SKh
33 Be- Beryllium atom anion 2PKh
34 Be+ Beryllium atom cation 2SKh
35 Mg Magnesium atom 1SKh
36 Mg- Magnesium atom anion 2PKh
37 Mg+ Magnesium atom cation 2SKh
38 Ca Calcium atom 1SKh
39 Ca- Calcium atom anion 2DKh
40 Ca+ Calcium atom cation 2SKh
41 Zn Zinc atom 1SKh
42 BeH beryllium monohydride 2ΣC∞v
43 BeH- berylium monohydride anion 1ΣC∞v
44 BeH+ beryllium monohydride cation 1ΣC∞v
45 MgH magnesium monohydride 2ΣC∞v
46 MgH- magnesium monohydride anion 1ΣC∞v
47 MgH+ magnesium monohydride cation 1ΣC∞v
48 CaH Calcium monohydride 2ΣC∞v
49 CaH+ Calcium monohydride cation 2ΣC∞v
50 TiH Titanium monohydride 4ΦC∞v
51 ZnH Zinc monohydride 2ΣC∞v
52 ZnH+ Zinc, protonated   
53 BeH2 beryllium dihydride 1ΣgD∞h
54 BeH2+ Beryllium dihydride cation 2ΣC∞v
55 BeH2+ Beryllium dihydride cation 2ΣuD∞h
56 BeH2+ Beryllium dihydride cation   
57 MgH2 magnesium dihydride 1ΣgD∞h
58 CaH2 Calcium Hydride 1ΣgD∞h
59 ZnH2 Zinc hydride 1ΣgD∞h
60 B Boron atom 2PKh
61 B Boron atom 4PKh
62 B- Boron atom anion 3PKh
63 B+ Boron atom cation 1SKh
64 Al Aluminum atom 2PKh
65 Al- Aluminum atom anion 3PKh
66 Al+ Aluminum atom cation 1SKh
67 Sc Scandium atom 2DKh
68 Sc+ Scandium cation 3DKh
69 Ga Gallium atom 2P 
70 Ga- Gallium atom anion 3POh
71 Ga+ Gallium atom cation 1S 
72 BH Boron monohydride 1ΣC∞v
73 BH Boron monohydride 3ΠC∞v
74 BH- boron monohydride anion 2ΠC∞v
75 BH- boron monohydride anion 4ΣC∞v
76 BH+ boron monohydride cation 2ΣC∞v
77 AlH aluminum monohydride 1ΣC∞v
78 AlH- aluminum monohydride anion 2ΠC∞v
79 AlH+ aluminum monohydride cation 2ΣC∞v
80 ScH Scandium monohydride 1ΣC∞v
81 ScH+ Scandium monohydride cation 2ΣC∞v
82 GaH Gallium monohydride 1ΣC∞v
83 GaH+ Gallium monohydride cation 2ΣC∞v
84 BH2 boron dihydride 2A1C2v
85 BH2- boron dihydride anion 3B1C2v
86 BH2- boron dihydride anion 1A1C2v
87 BH2+ Boron dihydride cation 1ΣgD∞h
88 AlH2 aluminum dihydride 2A1C2v
89 AlH2- aluminum dihydride anion 1A1C2v
90 AlH2+ aluminum dihydride cation 1ΣgD∞h
91 BH3 boron trihydride 1A1'D3h
92 BH3- boron trihydride anion 2A2"D3h
93 BH3+ boron trihydride cation 2E'D3h
94 BH3+ boron trihydride cation 2B2C2v
95 BH3+ boron trihydride cation  C2v
96 AlH3 aluminum trihydride 1A1'D3h
97 AlH3- aluminum trihydride anion 2A2"D3h
98 AlH3- aluminum trihydride anion  C3v
99 AlH3+ aluminum trihydride cation 2ED3h
100 AlH3+ aluminum trihydride cation 2A1C2v
101 ScH3 Scandium trihydride 1A1'D3h
102 ScH3 Scandium trihydride 1A1C3v
103 GaH3 Gallium trihydride 1A1'D3h
104 BH4 borohydride 2B2C2v
105 BH4- borohydride anion 1A1Td
106 AlH4- Aluminum tetrahydride anion 1A1Td
107 C Carbon atom 3P0Kh
108 C Carbon atom 3P1Kh
109 C- Carbon atom anion 4SKh
110 C- Carbon atom anion 2DKh
111 C+ Carbon atom cation 2PKh
112 Si Silicon atom 3PKh
113 Si Silicon atom 1SKh
114 Si- Silicon atom anion 4SKh
115 Si+ Silicon atom cation 2PKh
116 Ti Titanium atom 3FKh
117 Ge Germanium atom 3PKh
118 Ge- Germanium anion 4SKh
119 Ge+ Germanium cation 2PKh
120 Sn Tin atom   
121 Sn+ Tin cation   
122 CH Methylidyne 2Π1/2C∞v
123 CH Methylidyne 4Σ-C∞v
124 CH- methylidyne anion 3ΣC∞v
125 CH+ Methylidyne cation 1ΣC∞v
126 SiH Silylidyne 2ΠC∞v
127 SiH- silicon monohydride anion 3ΣC∞v
128 SiH+ silicon monohydride cation 1ΣC∞v
129 GeH germylidene 2ΠC∞v
130 GeH+ Germaniun monohyrdide cation 1ΣC∞v
131 CH2 Methylene 3B1C2v
132 CH2 Methylene 3ΣGD∞h
133 CH2 Methylene 1A1C2v
134 CH2- methylene anion 2B1C2v
135 CH2+ methylene cation 2A1C2v
136 CH2+ methylene cation 2ΠD∞h
137 SiH2 silicon dihydride 1A1C2v
138 SiH2 silicon dihydride 3B1C2v
139 SiH2- silicon dihydride anion 2B1C2v
140 SiH2+ silicon dihydride cation 2A1C2v
141 GeH2 germylene 1A1C2v
142 GeH2- germylene anion 2B1C2v
143 CH3 Methyl radical 2A1D3h
144 CH3- methyl anion 1A1C3v
145 CH3+ methyl cation 1A1'D3h
146 SiH3 Silyl radical 2A1C3v
147 SiH3- Silyl anion 1A1C3v
148 SiH3+ Silyl cation 1A1'D3h
149 GeH3 Germyl radical 2A1C3v
150 GeH3+ germyl cation 1A1'D3h
151 CD4 methane-d4 1A1Td
152 CH2D2 methane-d2 1A1C2v
153 CH3D methane-d 1A1C3v
154 CH4 Methane 1A1Td
155 CH4- Methane anion 2A1Td
156 CH4- Methane anion 2A1C3v
157 CH4+ Methane cation 2B1C2v
158 CH4+ Methane cation 2T2Td
159 CH4+ Methane cation 2B2D2d
160 CHD3 methane-d3 1A1C3v
161 SiH2D2 silane-d2   
162 SiH4 Silane 1A1Td
163 GeH4 Germane 1A1Td
164 SnH4 Stannane   
165 SiH5+ Silane, protonated   
166 N Nitrogen atom 4SKh
167 N- Nitrogen atom anion 3SKh
168 N+ Nitrogen atom cation 3PKh
169 P Phosphorus atom 4SKh
170 P- Phosphorus atom anion 3PKh
171 P+ Phosphorus atom cation 3PKh
172 V Vanadium atom 4FKh
173 V+ Vanadium atom cation 5DKh
174 As Arsenic atomic 4SKh
175 As- Arsenic anion 3PKh
176 As+ Arsenic cation 3PKh
177 Sb Antimony atom   
178 NH Imidogen 3Σ-C∞v
179 NH Imidogen 1Σ+C∞v
180 NH- Imidogen anion 2ΠC∞v
181 NH+ imidogen cation 2ΠC∞v
182 PH phosphorus monohydride 3Σ-C∞v
183 PH phosphorus monohydride 1ΔC∞v
184 PH- phosphorus monohydride anion 2ΠC∞v
185 PH+ phosphorus monohydride cation 2ΠC∞v
186 AsH Arsenic monohydride 3ΣC∞v
187 AsH Arsenic monohydride 1ΣC∞v
188 AsH+ Arsenic monohydride cation 2ΠC∞v
189 SbH Antimony monohydride   
190 ND2 Amidogen-d2 2B1C2v
191 NH2 Amino radical 2B1C2v
192 NH2- amino anion 1A1C2v
193 NH2+ Amino cation 3B1C2v
194 NH2+ Amino cation 1A1C2v
195 PH2 Phosphino radical 2B1C2v
196 PH2- Phosphino anion 1A1C2v
197 PH2+ Phosphino cation 1A1C2v
198 AsH2 Arsenic dihydride 2A1C2v
199 AsH2+ Arsenic dihydride cation 1A1C2v
200 ND3 Ammonia-d3 1A1C3v
201 NH3 Ammonia 1A1C3v
202 NH3- Ammonia anion 2A1C3v
203 NH3+ ammonia cation 2A2"D3h
204 PH3 Phosphine 1A1C3v
205 PH3+ Phosphine cation 2A1C3v
206 AsH3 Arsine 1A1C3v
207 AsH3+ Arsine cation 2A1C3v
208 SbH3 Stibine   
209 AsH4+ Arsonium   
210 NH4 Ammonium radical   
211 NH4+ ammonium cation 1A1Td
212 PH4 Phosphoranyl radical   
213 PH4+ phosphonium cation   
214 O Oxygen atom 3SKh
215 O- Oxygen atom anion 2PKh
216 O+ Oxygen atom cation 4SKh
217 S Sulfur atom 3PKh
218 S Sulfur atom   
219 S- Sulfur atom anion 2PKh
220 S+ Sulfur atom cation 4SKh
221 Se Selenium atom 3PKh
222 Se- Selenium atom anion 2PKh
223 Se+ Selenium atom cation 4SKh
224 Te Tellurium atom   
225 Te+ Tellurium atom cation   
226 DO Hydroxyl-d 2ΠC∞v
227 OH Hydroxyl radical 2ΠC∞v
228 OH- hydroxide anion 1ΣC∞v
229 OH+ hydoxyl cation 3ΣC∞v
230 OH+ hydoxyl cation 1ΣC∞v
231 DS Mercapto-d 2ΠC∞v
232 HS Mercapto radical 2ΠC∞v
233 HS- mercapto anion 1ΣC∞v
234 HS+ sulfur monohydride cation 3ΣC∞v
235 CrH Chromium hydride 6ΣC∞v
236 CrH+ Chromium hydride cation 5ΣC∞v
237 HSe Selenium monohydride 2ΠC∞v
238 HSe- selenium monohydride anion 1ΣC∞v
239 HSe+ selenium monohydride cation 3ΣC∞v
240 HSe+ selenium monohydride cation 1ΣC∞v
241 TeH Telluryl radical   
242 D2O Deuterium oxide 1A1C2v
243 H2O Water 1A1C2v
244 H2O- water anion 2A1C2v
245 H2O- water anion 2A'Cs
246 H2O+ water cation 2B1C2v
247 HDO Water-d1 1A1C2v
248 D2S Hydrogen sulfide-d2 1A1C2v
249 H2S Hydrogen sulfide 1A1C2v
250 H2S- Hydrogen sulfide anion 2A'Cs
251 H2S+ Hydrogen sulfide cation 2B1C2v
252 H2Se Hydrogen selenide 1A1C2v
253 H2Se+ Hydrogen selenide cation 2B1C2v
254 H2Te Hydrogen Telluride   
255 H3O+ hydronium cation 1A1C3v
256 H3S+ Sulfonium cation 1A1C3v
257 H3Se+ Hydrogen Selenide, protonated 1A1C3v
258 F Fluorine atom 2PKh
259 F- Fluorine atom anion 1SKh
260 F+ Fluorine atom cation 3SKh
261 F+ Fluorine atom cation 1DKh
262 Cl Chlorine atom 2PKh
263 Cl- Chlorine atom anion 1SKh
264 Cl+ Chlorine atom cation 3PKh
265 Cl+ Chlorine atom cation 1DKh
266 Br Bromine atom 2PKh
267 Br- Bromine atom anion 1SKh
268 Br+ Bromine atom cation 3PKh
269 I Iodine atom 2PKh
270 I- Iodine atom anion 1SKh
271 I+ Iodine atom cation 3PKh
272 DF Hydrofluoric acid-d 1ΣC∞v
273 HF Hydrogen fluoride 1ΣC∞v
274 HF- hydrogen fluoride anion 2ΣC∞v
275 HF+ hydrogen fluoride cation 2ΠC∞v
276 DCl Hydrochloric acid-d 1ΣC∞v
277 HCl Hydrogen chloride 1ΣC∞v
278 HCl- hydrogen chloride anion 2ΣC∞v
279 HCl+ hydrogen chloride cation 2ΠC∞v
280 HBr hydrogen bromide 1ΣC∞v
281 HBr- hydrogen bromide anion 2ΣC∞v
282 HBr+ hydrogen bromide cation 2ΠC∞v
283 HI Hydrogen iodide 1ΣC∞v
284 H2F+ dihydrogen fluoride cation 1A1C2v
285 H2Cl+ dihydrogen monochloride cation 1A1C2v
286 H2Br+ protonated hydrogen bromide 2A1C2v
287 H2I+ Iodonium   
288 Ne Neon atom 1SKh
289 Ne Neon atom   
290 Ne- Neon atom anion 2SKh
291 Ne+ Neon atom cation 2PKh
292 Ar Argon atom 1SKh
293 Ar- Argon atom anion 2SKh
294 Ar+ Argon atom cation 2PKh
295 Kr Krypton atom 1SKh
296 Kr+ Krypton cation 2PKh
297 Xe Xenon atom 1SKh
298 HeLi+ Helium Lithium cation   
299 NeH neon hydrogen 2ΣC∞v
300 NeH+ neon hydrogen cation 1ΣC∞v
301 ArH+ Argon hydride cation 1ΣC∞v
302 KrH+ Protonated Krypton 1ΣC∞v
303 XeH+ Xenon, protonated 1ΣC∞v
304 H2Ar H2 Ar dimer 1ΣC∞v
305 Li2 Lithium diatomic 1ΣgD∞v
306 Li2- lithium diatomic anion 2ΣuD∞h
307 Li2+ lithium diatomic cation 2ΣgD∞h
308 NaLi lithium sodium 1ΣC∞v
309 NaLi- lithium sodium anion 2ΣC∞v
310 NaLi+ lithium sodium cation 2ΣC∞v
311 LiK Lithium Potassium 1ΣC∞v
312 Na2 Sodium diatomic 1ΣgD∞h
313 Na2- sodium diatomic anion 2ΣuD∞h
314 Na2+ sodium diatomic cation 2ΣgD∞h
315 NaK Sodium Potassium 1ΣC∞v
316 NaK+ Sodium Potassium diatomic cation 1
317 K2 Potassium diatomic 1ΣgD∞h
318 Cu2 Copper diatomic 1ΣgD∞h
319 LiBe Lithium Beryllium 2ΣC∞v
320 LiMg Lithium magnesium 2ΣC∞v
321 NaBe Sodium Beryllium 2ΣC∞v
322 NaMg Sodium Magnesium 2ΣC∞v
323 Be2 Beryllium diatomic 1ΣgD∞h
324 Be2 Beryllium diatomic 3ΠgD∞h
325 Be2- Beryllium diatomic anion 2ΠuD∞h
326 Be2+ Beryllium diatomic cation 2ΣuD∞h
327 BeMg Beryllium Magnesium 1ΣC∞v
328 Mg2 Magnesium diatomic 1ΣgD∞h
329 Mg2- magnesium diatomic anion 2ΠUD∞h
330 Mg2+ magnesium diatomic cation 2ΣuD∞h
331 Ca2 Calcium diatomic 1ΣGD∞h
332 LiB Lithium boride 3ΠC∞v
333 LiAl Lithium Aluminum   
334 NaAl Sodium aluminum 1ΣC∞v
335 BeB Beryllium monoboride 2ΠC∞v
336 B2 Boron diatomic 3ΣgD∞h
337 B2 Boron diatomic 1ΣgD∞h
338 B2 Boron diatomic 5ΣuD∞h
339 B2- Boron diatomic anion 4ΣgD∞h
340 B2+ Boron diatomic cation 2ΠD∞h
341 BAl Boron Aluminum 3ΣC∞v
342 Al2 Aluminum diatomic 3ΣgD∞h
343 Al2 Aluminum diatomic 1ΣgD∞h
344 Al2- aluminum diatomic anion 4ΣgD∞h
345 Al2+ aluminum diatomic cation 2ΣgD∞h
346 BGa Boron Gallium 3ΣC∞v
347 AlGa Aluminum Gallium 3ΣC∞v
348 AlGa Aluminum Gallium 1ΣC∞v
349 Ga2 Gallium diatomic 3Piu 
350 HBBH Diborane(2) 3ΣGD∞h
351 LiBH4 Lithium borohydride 1A1C3v
352 B2H4 Diborane(4) D2d 1A1D2d
353 HBHHBH Diborane(4) C2V 1A1C2v
354 B2H6 Diborane 1AgD2h
355 B2H6+ Diborane cation   
356 Al2H6 dialane 1AGD2h
357 Ga2H6 digallane 1AGD2h
358 LiC Lithium Carbide 4ΣC∞v
359 BeC Beryllium Carbide 3Σ-C∞v
360 BeC Beryllium Carbide   
361 CaC Calcium monocarbide   
362 BC boron monocarbide 4Σ-C∞v
363 BC boron monocarbide 2ΠC∞v
364 BC- boron monocarbide anion 3ΠuC∞v
365 BC- boron monocarbide anion 1Σg+C∞v
366 BC+ boron monocarbide cation 3ΣC∞v
367 BC+ boron monocarbide cation 1ΣC∞v
368 AlC Aluminum carbide 4ΣC∞v
369 BSi Boron silicide 4ΣC∞v
370 BSi Boron silicide 2ΣC∞v
371 C2 Carbon diatomic 1Σg+D∞h
372 C2 Carbon diatomic 3ΠuD∞h
373 C2- carbon diatomic anion 2ΣgD∞h
374 C2+ carbon diatomic cation 4ΣgD∞h
375 C2+ carbon diatomic cation 2ΠD∞h
376 SiC silicon monocarbide 3ΣC∞v
377 SiC silicon monocarbide 1ΣC∞v
378 SiC- silicon monocarbide anion 2ΣgC∞v
379 Si2 Silicon diatomic 3ΣgD∞h
380 Si2 Silicon diatomic 1ΣgD∞h
381 Si2- silcon diatomic anion 2ΣgD∞h
382 Si2+ silcon diatomic cation 2ΠD∞h
383 GeC Germanium monocarbide 1ΣC∞v
384 GeC Germanium monocarbide   
385 SiGe Silicon Germanium   
386 Ge2 Germanium diatomic 3ΣgD∞h
387 C2H Ethynyl radical 2ΣC∞v
388 C2H- Ethynyl anion 1ΣC∞v
389 C2H+ Ethynyl cation 3ΠC∞v
390 C2H+ Ethynyl cation 1ΣC∞v
391 ZnCH2 Zinc methylene 3B1C2v
392 ZnCH2 Zinc methylene 1A1C2v
393 ZnCH2 Zinc methylene 1A'Cs
394 C2H2 Acetylene 1ΣgD∞h
395 C2H2+ acetylene cation 2ΠuD∞h
396 C2H2+ acetylene cation   
397 CCH2 vinylidene 1A1C2v
398 CCH2 vinylidene 3B2C2v
399 H2CC- vinylidene anion   
400 HCCH- acetylene anion   
401 HCCH- acetylene anion   
402 Si2H2 disilyne   
403 Si2H2 disilyne   
404 Si2H2 disilyne   
405 Si2H2 disilyne   
406 CH3Li methyl lithium 1A1C3v
407 CuCH3 monomethyl copper 1A1C3v
408 ZnCH3 Zinc monomethyl 2A1C3v
409 CH2BH methyleneborane 1A1C2v
410 C2H3 vinyl 2A'Cs
411 C2H3- vinyl anion 1A'Cs
412 C2H3+ vinyl cation 1A1C2V bridging H
413 C2H3+ vinyl cation 1A1C2V HCCH2
414 C2H4 Ethylene 1AgD2h
415 C2H4- Ethylene anion 2B2gD2h
416 C2H4- Ethylene anion 2AgC2h
417 C2H4+ Ethylene cation 2B3uD2h
418 C2H4+ Ethylene cation 2B3D2
419 CH3CH methylmethylene 3A"Cs
420 CH2SiH2 silaethylene 1A1C2v
421 Si2H4 Disilene   
422 Si2H4 Disilene   
423 Si2H4 Disilene   
424 CH3BH2 methylborane 1A'Cs
425 C2H5 Ethyl radical 2A'Cs
426 C2H5- Ethyl anion 1A'Cs
427 C2H5+ Ethyl cation 1A1C2v
428 C2H5+ Ethyl cation 1A'Cs
429 C2H6 Ethane 1A1gD3d
430 C2H6 Ethane 1A1'D3h
431 C2H6+ ethane cation 2BgC2h
432 C2H6+ ethane cation 2AgCi
433 CH3SiH3 methyl silane 1A1C3
434 Si2H6 disilane 1EuD3d
435 GeH3CH3 methyl germane 1A1C3v
436 C2H7+ Ethane, protonated 1AC2
437 LiN Lithium Nitride 3ΣC∞v
438 LiN Lithium Nitride 1ΣC∞v
439 LiN+ Lithium Nitride cation 4ΣC∞v
440 LiP Lithium monophosphide   
441 LiP Lithium monophosphide   
442 BeN Beryllium mononitride 4ΣC∞v
443 BeN Beryllium mononitride 2ΠC∞v
444 BeN- Beryllium mononitride anion 1ΣC∞v
445 BeN+ Beryllium mononitride cation 3ΣC∞v
446 BeN+ Beryllium mononitride cation 1ΣC∞v
447 MgN Magnesium Nitride   
448 MgN Magnesium Nitride   
449 BN- boron nitride anion 2ΣC∞v
450 AlN- aluminum mononitride anion 2ΣC∞v
451 AlN+ aluminum mononitride cation 2ΠC∞v
452 BP Boron monophosphide 3ΠC∞v
453 BP Boron monophosphide 1ΣC∞v
454 AlP Aluminum monophosphide 3ΣC∞v
455 AlP Aluminum monophosphide 3ΠC∞v
456 AlP Aluminum monophosphide 1ΣC∞v
457 GaN Gallium mononitride 3ΠC∞v
458 GaN Gallium mononitride 1ΣC∞v
459 GaP Gallium monophosphide 3ΣC∞v
460 GaP Gallium monophosphide 1ΣC∞v
461 GaAs Gallium arsenide 3Π 
462 GaAs Gallium arsenide 1Σ 
463 BN boron nitride 3ΠC∞v
464 BN boron nitride 1ΣC∞v
465 BN+ boron nitride cation 2ΠC∞v
466 AlN Aluminum nitride 3ΠiC∞v
467 AlN Aluminum nitride 1ΣC∞v
468 CN Cyano radical 2ΣC∞v
469 CN- cyanide anion 1ΣC∞v
470 CN+ Cyano cation 1ΣC∞v
471 CP Carbon monophosphide 2ΣC∞v
472 CP- carbon monophosphide anion 1ΣC∞v
473 CP+ carbon monophosphide cation 3ΣC∞v
474 CP+ carbon monophosphide cation 1ΣC∞v
475 SiN- silicon mononitride anion 1ΣC∞v
476 SiN+ silicon mononitride cation 3ΠC∞v
477 SiP Silicon monophosphide 2ΠC∞v
478 SiP- Silicon monophosphide anion 1ΣC∞v
479 SiP+ Silicon monophosphide cation 3ΣC∞v
480 SiP+ Silicon monophosphide cation 1ΣC∞v
481 N2 Nitrogen diatomic 1ΣgD∞h
482 N2 Nitrogen diatomic   
483 N2- nitrogen diatomic anion 2ΠgD∞h
484 N2+ diatomic nitrogen cation 2ΣgD∞h
485 PN Phosphorus mononitride 1ΣC∞v
486 PN- phosphorus nitride anion 2ΠC∞v
487 PN+ phosphorus nitride cation 2ΠC∞v
488 P2 Phosphorus diatomic 1ΣgD∞h
489 P2- phosphorus diatomic anion 2ΠgD∞h
490 P2+ phosphorus diatomic cation 2ΠUD∞h
491 AsN Arsenic mononitride 1ΣC∞v
492 AsP Arsenic monophosphide 1ΣC∞v
493 As2 Arsenic diatomic 1ΣgD∞h
494 HNB hydrogen nitrogen boron 2ΣC∞v
495 HNC hydrogen isocyanide 1ΣC∞v
496 HCN Hydrogen cyanide 1ΣC∞v
497 HCN- Hydrogen cyanide anion 2A'Cs
498 HCN+ hydrogen cyanide cation 2ΠC∞v
499 HNC+ hydrogen isocyanide cation   
500 HCP Phosphaethyne 1ΣC∞v
501 HCP+ Phosphaethyne cation   
502 NNH Dinitrogen monohydride 2A'Cs
503 NNH+ Dinitrogen monohydride cation 1ΣC∞v
504 HPO Hydrogen phosphorus oxide 1A'Cs
505 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
506 LiNH2 lithium amide   
507 HBNH Boranimine 1ΣC∞v
508 CNH2 Aminomethylidyne radical 2B2C2v
509 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
510 H2CN Dihydrogen cyanide radical 2B2C2v
511 H2CN+ hydrocyanonium cation 1A1C2v
512 HCNH methyleneazane 2A'CS cis
513 HCNH methyleneazane 2A'CS trans
514 HCNH+ N-protonated HCN 1ΣC∞v
515 H2NN Isodiazene   
516 N2H2 (E)-diazene 1AgC2h
517 N2H2 (Z)-Diazene 1A1C2v
518 N2H2+ trans-diazene cation 2AGC2h
519 CH2NH Methanimine 1A'Cs
520 CH2NH+ Methanimine cation   
521 CHNH2 aminomethylene   
522 CHNH2+ Aminocarbene cation   
523 CH2PH Phosphaethene 1A'Cs
524 BH2NH2 Boranamine   
525 CH2NH2+ methyleneamine cation 1A1C2v
526 N2H4 Hydrazine 1AC2
527 N2H4+ hydrazine cation 2AGC2h
528 P2H4 Diphosphine 1AC2
529 CH3NH2 methyl amine 1A'Cs
530 CH3NH2+ methyl amine cation 2A'Cs
531 CH3PH2 Methyl phosphine 1A'Cs
532 SiH3NH2 Silane, amino   
533 N2H5+ protonated hydrazine 1A'Cs
534 BH3PH3 borane phosphine   
535 BH3NH3 borane ammonia 1A1C3v
536 CH3NH3 methyl ammonium radical 2A1C3v
537 CH3NH3+ protonated methylamine 1A1C3v
538 CH3PH3+ methyl phosphine, protonated 1A1C3v
539 NH3NH3 Ammonia Dimer 1AgC2h
540 NH3NH3 Ammonia Dimer 1A'Cs
541 N2H7+ ammonia ammonium dimer   
542 LiO lithium oxide 2ΣC∞v
543 LiO- lithium oxide anion 1ΣC∞v
544 LiO- lithium oxide anion 3ΣC∞v
545 LiO+ lithium oxide cation 3ΣC∞v
546 LiO+ lithium oxide cation 1ΣC∞v
547 LiS Lithium monosulfide 2ΠC∞v
548 LiS+ Lithium sulfide cation 3ΣC∞v
549 NaO sodium monoxide 2ΣC∞v
550 NaO- sodium oxide anion 1ΣC∞v
551 NaO+ sodium oxide cation 3ΣC∞v
552 KO Potassium monoxide 2ΣC∞v
553 KO+ Potassium monoxide cation 3ΣC∞v
554 NaS Sodium sulfide 2ΠC∞v
555 CuO Copper Monoxide 2ΠC∞v
556 LiSe Lithium monoselenide   
557 BeO beryllium oxide 1ΣC∞v
558 BeO- Beryllium monoxide anion 2ΣC∞v
559 BeO+ Beryllium monoxide cation 2ΠC∞v
560 BeS beryllium sulfide 1ΣC∞v
561 MgO magnesium oxide 1Σ+C∞v
562 MgO- magnesium oxide anion 2ΣC∞v
563 MgO+ magnesium oxide cation 2ΠC∞v
564 CaO Calcium monoxide 1ΣC∞v
565 MgS magnesium sulfide 1ΣC∞v
566 MgS- magnesium sulfide anion 2ΣC∞v
567 MgS+ magnesium sulfide cation 2ΠC∞v
568 CaS Calcium sulfide 1ΣC∞v
569 ZnO zinc monoxide 1ΣC∞v
570 ZnS Zinc sulfide 1Σ+C∞v
571 BeS- Beryllium monosulfide anion 2ΣC∞v
572 BeS+ Beryllium monosulfide cation 2ΠC∞v
573 BO boron monoxide 2ΣC∞v
574 BO- boron monoxide anion 1ΣC∞v
575 AlO Aluminum monoxide 2ΣC∞v
576 AlO- Aluminum monoxide anion 1ΣC∞v
577 AlO+ aluminum monoxide cation 1ΣC∞v
578 BS boron sulfide 2ΣC∞v
579 BS- boron monosulfide anion 1ΣC∞v
580 BS+ boron monosulfide cation 1ΣC∞v
581 AlS Aluminum sulfide 2ΣC∞v
582 AlS- aluminum monosulfide anion 1ΣC∞v
583 AlS+ aluminum monosulfide cation 1ΣC∞v
584 ScO Scandium monoxide 2ΣC∞v
585 GaO Gallium monoxide 2ΣC∞v
586 GaS Gallium monosulfide   
587 BO+ boron monoxide cation 1ΣC∞v
588 CO Carbon monoxide 1ΣC∞v
589 CO Carbon monoxide 3ΠC∞v
590 CO- carbon monoxide anion 2ΠC∞v
591 CO+ carbon monoxide cation 2ΣC∞v
592 CS carbon monosulfide 1ΣC∞v
593 CS- carbon monosulfide anion 2ΠC∞v
594 CS+ carbon monosulfide cation 2ΣC∞v
595 SiO Silicon monoxide 1ΣC∞v
596 SiO- silicon monoxide anion 2ΠC∞v
597 SiO+ silicon monoxide cation 2ΣC∞v
598 SiS silicon monosulfide 1ΣC∞v
599 SiS- silicon monosulfide anion 2ΠC∞v
600 SiS+ silicon monosulfide cation 2ΣC∞v
601 TiO Titanium monoxide 3ΔC∞v
602 CSe Carbon monoselenide 1ΣC∞v
603 CSe- Carbon monoselenide anion 2ΠC∞v
604 CSe+ Carbon monoselenide cation 2ΣC∞v
605 GeO Germanium monoxide 1ΣC∞v
606 GeO+ Germanium monoxide cation 2ΣC∞v
607 GeS Germanium monosulfide 1ΣC∞v
608 SiSe Silicon Monoselenide   
609 SiSe+ Silicon Monoselenide cation   
610 GeSe Germanium monoselenide   
611 NO Nitric oxide 2ΠC∞v
612 NO- nitric oxide anion 3ΣC∞v
613 NO- nitric oxide anion 1ΔC∞v
614 NO+ nitric oxide cation 1ΣC∞v
615 NS Mononitrogen monosulfide 2ΠC∞v
616 NS- nitrogen sulfide anion 3ΣC∞v
617 NS- nitrogen sulfide anion 1ΣC∞v
618 NS+ nitrogen sulfide cation 1ΣC∞v
619 PO Phosphorus monoxide 2ΠC∞v
620 PO- phosphorus monoxide anion 3ΣC∞v
621 PO+ phosphorus monoxide cation 1ΣC∞v
622 PS phosphorus sulfide 2ΣC∞v
623 PS- phosphorus monosulfide anion 3ΣC∞v
624 PS- phosphorus monosulfide anion 1ΣC∞v
625 PS+ phosphorus monosulfide cation 1ΣC∞v
626 VO Vanadium monoxide 4Σ- 
627 AsO Arsenic monoxide 2ΠC∞v
628 NSe Nitrogen monoselenide 2ΠC∞v
629 AsS Arsenic monosulfide 2ΠC∞v
630 PSe Phosphorus monoselenide 2ΠC∞v
631 AsSe Arsenic monoselenide 2ΠC∞v
632 O2 Oxygen diatomic 3ΣgD∞h
633 O2 Oxygen diatomic 1ΔgD∞h
634 O2- oxygen diatomic anion 2ΠD∞h
635 O2-- dioxygen dianion   
636 O2+ diatomic oxygen cation 2ΠgD∞h
637 SO Sulfur monoxide 3ΣC∞v
638 SO Sulfur monoxide 1ΣC∞v
639 SO- sulfur monoxide anion 2ΠC∞v
640 SO+ sulfur monoxide cation 2ΠC∞v
641 S2 Sulfur diatomic 3ΣgD∞h
642 S2 Sulfur diatomic 1ΣD∞h
643 S2- sulfur diatomic anion 2ΠD∞h
644 S2+ sulfur diatomic cation 2ΠD∞h
645 SeO Selenium monoxide 3ΣC∞v
646 SeO Selenium monoxide 1?C∞v
647 SeO- selenium monoxide anion 2ΠC∞v
648 SeO+ selenium monoxide cation 2ΠC∞v
649 SeS Selenium monosulfide 3ΣC∞v
650 SeS- selenium monosulfide anion 2ΠC∞v
651 SeS+ selenium monosulfide cation 2ΠC∞v
652 TeO Tellurium monoxide   
653 Se2 Selenium diatomic 3ΣgD∞h
654 Se2 Selenium diatomic 1Σg+D∞h
655 Se2- selenium diatomic anion 2ΠD∞h
656 Se2+ selenium diatomic cation 2ΠgD∞h
657 Te2 Tellurium diatomic   
658 LiOH lithium hydroxide 1ΣC∞v
659 NaOH sodium hydroxide 1ΣC∞v
660 KOH Potassium hydroxide 1ΣC∞v
661 BeOH beryllium monohydroxide 2A'Cs
662 BeOH beryllium monohydroxide 2ΣC∞v
663 MgOH magnesium hydroxide 2A'Cs
664 CaOH Calcium monohydroxide 2Σ+C∞v
665 HBO Boron hydride oxide 1ΣC∞v
666 HBS hydrogen boron sulfide 1ΣC∞v
667 COH Hydroxymethylidyne   
668 COH+ Carbon Monoxide, protonated 1ΣC∞v
669 HCO Formyl radical 2A'Cs
670 HCO- formyl anion 1A'Cs
671 HCO+ Formyl cation 1ΣC∞v
672 HCS Thioformyl radical 2A'Cs
673 HCS- Thioformyl anion 1A'Cs
674 HCS+ Thioformyl cation 1ΣC∞v
675 HNO Nitrosyl hydride 1A'Cs
676 HNO- Nitrosyl hydride anion 2A"Cs
677 HNO+ Nitrosyl hydride cation 2A'Cs
678 NOH Hydroxyimidogen 3A"Cs
679 NOH+ O-protonated nitric oxide 2A'Cs
680 HNS Sulfur imide 1A'Cs
681 HNS- Sulfur imide anion 2ACs
682 HO2 Hydroperoxy radical 2A"Cs
683 HO2- Hydroperoxy anion 1A'Cs
684 HO2+ Hydroperoxy cation 3A"Cs
685 HO2+ Hydroperoxy cation 1A'Cs
686 HSO+ Sulfur Monoxide, S-protonated   
687 SOH Sulfur Hydroxide   
688 SOH+ Sulfur Monoxide, protonated   
689 HS2 Thiosulfeno radical 2A"Cs
690 H2CO Formaldehyde 1A1C2v
691 H2CO- formaldehyde anion 2A'Cs
692 H2CO- formaldehyde anion   
693 H2CO+ formaldehyde cation 2B2C2v
694 HOCH hydroxycarbene 1A'CS trans
695 HOCH hydroxycarbene 1A'CS cis
696 H2CS Thioformaldehyde 1A1C2v
697 H2CS- thioformaldehyde anion   
698 H2CS- thioformaldehyde anion   
699 H2CS+ thioformaldehyde cation 2B2C2v
700 H2CSe Selenoformaldehyde   
701 H2NO nitroxide 2B1C2v
702 H2NO nitroxide 2A'Cs
703 H2O2 Hydrogen peroxide 1AC2
704 H2O2 Hydrogen peroxide 1AgC2h
705 H2O2+ Hydrogen peroxide cation 2BgC2h
706 H2O2+ Hydrogen peroxide cation 2A1C2v
707 H2OO water oxide   
708 HOSH hydrogen thioperoxide   
709 H2S2 Disulfane 1AC2
710 H2S2+ hydrogen disulfide cation 2BgC2h
711 H2Se2 hydrogen diselenide   
712 CH2OH Hydroxymethyl radical 2AC1
713 CH2OH+ hydroxymethyl cation 1A'Cs
714 CH3O- methoxy anion 1A1C3v
715 CH3O+ Methoxy cation 3A1C3v
716 H2CSH+ Thioformaldehyde, protonated 1A'Cs
717 NH2OH hydroxylamine 1A'Cs
718 NH2OH+ Hydroxylamine cation   
719 NH3O Ammonia Oxide 1A1C3v
720 H2POH Phosphinous acid 1A1'CS trans
721 H2POH Phosphinous acid 1A1'CS cis
722 H3PO Phosphine oxide 1A1C3v
723 NH2SH Thiohydroxylamine   
724 NH2SH Thiohydroxylamine   
725 NH3S sulfidoazane   
726 H3O2+ hydrogen peroxide, protonated 1A'Cs
727 CH3OH Methyl alcohol 1A'Cs
728 CH3OH- Methyl alcohol anion 2A'Cs
729 CH3OH- Methyl alcohol anion 2A'CS eclipsed
730 CH3OH+ Methyl alcohol cation 2A"Cs
731 CH3OH+ Methyl alcohol cation 2AC1
732 CH3SH Methanethiol 1A'Cs
733 CH3SH+ Methanethiol cation 2A"Cs
734 SiH3OH silanol   
735 CH3SeH Methane selenol 1A'Cs
736 NH2OH2+ protonated hydroxylamine   
737 NH3OH+ N-protonated hydroxylamine   
738 H2OH2O water dimer 1A'Cs
739 CH3OH2+ Methanol, protonated 1A'Cs
740 CH3SH2+ protonated methylsulfide 1A'Cs
741 H2ONH3 Water Ammonia Dimer 1A'C1
742 H5O2+ Dihydroxonium ion 1AC2
743 LiF lithium fluoride 1ΣC∞v
744 LiCl lithium chloride 1ΣC∞v
745 LiCl- lithium chloride anion 2ΣC∞v
746 LiCl+ lithium chloride cation 2ΠC∞v
747 NaF sodium fluoride 1ΣC∞v
748 NaF- sodium fluoride anion 2ΣC∞v
749 NaF+ sodium fluoride cation 2ΣC∞v
750 KF Potassium Fluoride 1ΣC∞v
751 NaCl Sodium Chloride 1ΣC∞v
752 NaCl- sodium chloride anion 2ΣC∞v
753 NaCl+ sodium chloride cation 2ΠC∞v
754 KCl Potassium Chloride 1ΣC∞v
755 CuF Copper monofluoride 1ΣC∞v
756 LiBr Lithium Bromide 1ΣC∞v
757 LiBr- lithium bromide anion 2ΣC∞v
758 LiBr+ lithium bromide cation 2ΠC∞v
759 CuCl Copper monochloride 1ΣC∞v
760 NaBr Sodium Bromide 1ΣC∞v
761 NaBr- sodium bromide anion 2ΣC∞v
762 NaBr+ sodium bromide cation 2ΠC∞v
763 KBr Potassium Bromide 1ΣC∞v
764 LiI Lithium Iodide   
765 NaI Sodium Iodide   
766 LiF- lithium fluoride anion 2ΣC∞v
767 LiF+ lithium fluoride cation 2ΠC∞v
768 BeF Beryllium monofluoride 2ΣC∞v
769 BeF- Beryllium monofluoride anion 1ΣC∞v
770 BeF+ Beryllium monofluoride cation 1ΣC∞v
771 BeCl beryllium monochloride 2ΣC∞v
772 MgF Magnesium monofluoride 2ΣC∞v
773 MgF- magnesium fluoride anion 1ΣC∞v
774 MgF+ magnesium fluoride cation 1ΣC∞v
775 CaF Calcium monofluoride 2ΣC∞v
776 MgCl magnesium monochloride 2ΣC∞v
777 MgCl- magnesium monochloride anion 1ΣC∞v
778 MgCl+ magnesium monochloride cation 1ΣC∞v
779 CaCl calcium monochloride 2ΣC∞v
780 TiCl Titanium Monochloride 4ΣC∞v
781 ZnF Zinc monofluoride 2ΣC∞v
782 ZnCl Zinc monochloride 2ΣC∞v
783 CaBr Calcium monobromide   
784 BeCl- beryllium monochloride anion 1ΣC∞v
785 BeCl+ beryllium monochloride cation 1ΣC∞v
786 BF Boron monofluoride 1ΣC∞v
787 BF- Boron monofluoride anion 2ΠC∞v
788 BF+ Boron monofluoride cation 2ΣC∞v
789 AlF Aluminum monofluoride 1Σ+C∞v
790 AlF- Aluminum monofluoride anion 2ΠC∞v
791 AlF+ Aluminum monofluoride cation 2ΣC∞v
792 BCl boron monochloride 1ΣC∞v
793 BCl- boron monochloride anion 2ΠC∞v
794 BCl+ boron monochloride cation 2ΣC∞v
795 AlCl Aluminum monochloride 1ΣC∞v
796 AlCl- aluminum monochloride anion 2ΠC∞v
797 AlCl+ aluminum monochloride cation 2ΣC∞v
798 ScF Scandium monofluoride 1ΣC∞v
799 BBr Boron monobromide 1ΣC∞v
800 GaF Gallium monofluoride 1ΣC∞v
801 GaF+ Gallium monofluoride cation 2ΣC∞v
802 AlBr Aluminum monobromide   
803 GaCl Gallium monochloride 1ΣGC∞v
804 GaCl+ Gallium monochloride cation 2ΣC∞v
805 AlI Aluminum monoiodide   
806 GaBr Gallium monobromide   
807 CF Fluoromethylidyne 2ΠC∞v
808 CF- carbon monofluoride anion 3ΣC∞v
809 CF- carbon monofluoride anion 1ΣC∞v
810 CF+ carbon monofluoride cation 1ΣC∞v
811 CCl carbon monochloride 2ΠC∞v
812 CCl- carbon monochloride anion 3ΣC∞v
813 CCl+ carbon monochloride cation 1ΣC∞v
814 SiF silicon monofluoride 2ΠC∞v
815 SiF- silicon monofluoride anion 3ΣC∞v
816 SiF+ silicon monofluoride cation 1ΣC∞v
817 SiCl Clorosilylidyne 2ΠC∞v
818 SiCl- silicon monochloride anion 3ΣC∞v
819 SiCl+ silicon monochloride cation 1ΣC∞v
820 CBr Carbon monobromide 2ΠC∞v
821 GeF Germanium monofluoride 2ΠC∞v
822 GeF+ Germanium monofluoride cation 1ΣC∞v
823 GeCl Germanium monochloride 2ΠC∞v
824 GeCl+ Germanium monochloride cation   
825 SiBr Silicon monobromide 2ΠC∞v
826 SiBr+ Silicon monobromide cation   
827 NF nitrogen fluoride 3ΣC∞v
828 NF nitrogen fluoride 1ΣC∞v
829 NF- nitrogen monofluorine anion 2ΠC∞v
830 NF+ nitrogen monofluoirde cation 2ΠC∞v
831 NCl nitrogen monochloride 3ΣC∞v
832 NCl nitrogen monochloride 1ΣC∞v
833 NCl- nitrogen monochloride anion 2ΠC∞v
834 NCl+ nitrogen monochloride cation 2ΠC∞v
835 PF phosphorus monofluoride 3ΣC∞v
836 PF phosphorus monofluoride 1ΔC∞v
837 PF- phosphorus monofluoride anion 2ΠC∞v
838 PF+ phosphorus monofluoride cation 2ΠC∞v
839 PCl phosphorus chloride 3ΣC∞v
840 PCl phosphorus chloride 1ΣC∞v
841 PCl- phosphorus monochloride anion 2ΠC∞v
842 PCl+ phosphorus monochloride cation 2ΠC∞v
843 AsF Arsenic monofluoride 3ΣC∞v
844 AsF Arsenic monofluoride 1ΔC∞v
845 NBr nitrogen monobromide 3Σ-C∞v
846 AsCl Arsenic monochloride 3ΣC∞v
847 PBr Phosphorus monobromide   
848 FO Oxygen monofluoride 2ΠC∞v
849 FO- flourine oxide anion 1ΣC∞v
850 ClO Monochlorine monoxide 2ΠC∞v
851 ClO- chlorine monoxide anion 1ΣC∞v
852 ClO+ chlorine monoxide cation 3ΣC∞v
853 ClO+ chlorine monoxide cation 1ΣC∞v
854 SF Monosulfur monofluoride 2ΠC∞v
855 SF- sulfur monofluoride anion 1ΣC∞v
856 SF+ sulfur monofluoride cation 3ΣC∞v
857 SF+ sulfur monofluoride cation 1ΣC∞v
858 SCl sulfur monochloride 2ΠC∞v
859 SCl- sulfur monochloride anion 1ΣC∞v
860 SCl+ sulfur monochloride cation 3ΣgC∞v
861 SCl+ sulfur monochloride cation 1ΣC∞v
862 BrO Bromine monoxide 2ΠC∞v
863 BrO- Bromine monoxide anion 1ΣC∞v
864 BrO+ Bromine monoxide cation   
865 SeF Selenium monofluoride 2ΠC∞v
866 SBr Sulfur monobromide radical   
867 SBr+ Sulfur monobromide cation   
868 SeCl Selenium monochloride 2ΠC∞v
869 IO Iodine monoxide   
870 SeBr Selenium monobromide   
871 BrCl Bromine monochloride 1ΣC∞v
872 F2 Fluorine diatomic 1ΣgD∞h
873 F2- flourine diatomic anion 2ΣuD∞h
874 F2+ flourine diatomic cation 2ΠgD∞h
875 ClF Chlorine monofluoride 1Σ+C∞v
876 ClF- clorine monofluoride anion 2ΣC∞v
877 ClF+ clorine monofluoride cation 2ΠC∞v
878 Cl2 Chlorine diatomic 1ΣgD∞h
879 Cl2- chlorine diatomic anion 2ΣuD∞h
880 Cl2+ chlorine diatomic cation 2ΠgD∞h
881 BrF Bromine monofluoride 1ΣC∞v
882 BrF- bromine fluoride anion 2ΣC∞v
883 BrCl- bromine chloride anion 2ΣC∞v
884 BrCl+ bromine chloride cation 2ΠC∞v
885 IF Iodine monofluoride 1ΣC∞v
886 Br2 Bromine diatomic 1ΣgD∞h
887 Br2- bromine diatomic anion 2ΣuD∞h
888 Br2+ bromine diatomic cation 2ΠgD∞h
889 ICl Iodine monochloride 1ΣC∞v
890 IBr Iodine monobromide 1ΣC∞v
891 I2 Iodine diatomic 1ΣgD∞h
892 I2+ Iodine diatomic cation 2ΠgD∞v
893 HCF Fluoromethylene 1A'Cs
894 HCF Fluoromethylene 3A"Cs
895 HCCl Chloromethylene 1A'Cs
896 HCCl Chloromethylene 3A"Cs
897 HSiF fluorosilylene   
898 HSiCl Chlorosilylene   
899 HSiBr monobromosilylene   
900 CHBr bromomethylene 1A'Cs
901 CHBr bromomethylene 3A"Cs
902 HOF Hypofluorous acid 1A'Cs
903 DOCl Hypochlorous acid-d 1A'Cs
904 HOCl hypochlorous acid 1A'Cs
905 HOCl+ hypochlorous acid cation   
906 HOBr Hypobromous acid 1A'Cs
907 HOBr+ Hypobromous acid cation 2A"Cs
908 HOI Hypoiodous acid   
909 F2H+ Fluorine, protonated 1A'Cs
910 FHF- Hydrogen difluoride anion 1ΣgD∞h
911 ClFH+ Chlorine fluoride, F-protonated   
912 FClH+ Chlorine fluoride, Cl-protonated   
913 Cl2H+ Chlorine, protonated 1A'Cs
914 CH2Br bromomethyl radical 2A'Cs
915 CH2Br bromomethyl radical   
916 CH2F fluoromethyl radical 2ACs
917 CH2F+ fluoromethyl cation   
918 CH2Cl+ chloromethyl cation   
919 CH2Cl chloromethyl radical 2A'Cs
920 CH2Cl chloromethyl radical 2B1C2v
921 NH2F monofluoroamine 1A'Cs
922 NH2Cl chloramine 1A'Cs
923 H2F2 Hydrogen fluoride dimer 1AgCs
924 CH3F+ methyl fluoride cation   
925 CD3F methylfluoride-d3 1A1C3v
926 CH3F Methyl fluoride 1A1C3v
927 CD3Cl methyl chloride d3 1A1C3v
928 CH3Cl Methyl chloride 1A1C3v
929 CH3Cl+ Methyl chloride cation   
930 SiH3F monofluorosilane 1A1C3v
931 SiH3Cl chlorosilane 1A1C1
932 CH3Br methyl bromide 1A1C3v
933 GeH3F monofluorogermane   
934 GeH3Cl monochlorogermane   
935 SiH3Br bromosilane 1A1C3v
936 CH3I methyl iodide 1A1C3v
937 SiH3I Silyl Iodide   
938 NH3Cl+ protonated monochloroammonia   
939 CH3ClH+ methyl chloride, protonated   
940 NH4Cl Ammonium chloride   
941 LiNe+ Lithium Neon cation   
942 Ne2 Neon diatomic 1ΣgD∞h
943 Ne2+ Neon diatomic cation 2ΣuD∞h
944 Ar2 Argon diatomic 1SgD∞h
945 Ar2+ Argon diatomic cation 2ΣuD∞h
946 Li3 Lithium trimer 2B2C2v
947 Li3+ Lithium trimer cation 1A1'D3h
948 C3 carbon trimer 1ΣgD∞h
949 C3 carbon trimer 1A1C2v
950 C3+ carbon trimer cation 2ΣuD∞h
951 SiC2 Silicon dicarbide   
952 C3H3 cyclopropenyl radical 2A'Cs
953 C3H3 Propargyl radical 2B1Cs
954 C3H3- Propargyl anion 1A'Cs
955 C3H3+ cyclopropenyl cation 1A1D3h
956 C3H3+ Propargyl cation 1A1C2v
957 C3H4 cyclopropene 1A1C2v
958 CH2CCH2 allene 1A1D2d
959 CH3CCH propyne 1A'C3v
960 C3H5 Allyl radical 2A2C2v
961 C3H5+ Allyl cation 1A1C2v
962 CH3CHCH 1-propenyl radical 2A'Cs
963 Zn(CH3)2 dimethyl zinc 1A1'D3h
964 C3H6 Cyclopropane 1A1'D3h
965 CH2CHCH3 Propene 1A'Cs
966 C3H7 n-Propyl radical 2A"C1
967 C3H7+ cyclopropane, protonated   
968 CH3CHCH3 Isopropyl radical 2AC2
969 CH3CHCH3+ Isopropyl cation 1AC2
970 C3H8 Propane 1A1C2v
971 SiH2(CH3)2 dimethylsilane 1A1C2v
972 Si3H8 trisilane   
973 LiCN lithium cyanide 1ΣC*V LiCN
974 LiCN lithium cyanide 1A'Cs
975 LiCN lithium cyanide 1ΣC*V LiNC
976 NaCN Sodium Cyanide 1ΣC∞v
977 NaCN Sodium Cyanide 1ACs
978 NaCN Sodium Cyanide 1ΣC∞v
979 KCN Potassium cyanide 1ΣC∞v
980 KCN Potassium cyanide 1ΣC∞v
981 KCN Potassium cyanide 1A'Cs
982 ZnCN Zinc monocyanide 2ΣC∞v
983 ZnNC Zinc isocyanide 2ΣC∞v
984 AlCN Aluminum monocyanide   
985 AlNC Aluminum isocyanide   
986 CN2 3H-Diazirin-3-ylidene 1A1C2v
987 CNN Diazocarbene   
988 NCN Cyanoimidogen 3ΣgD∞h
989 NCN Cyanoimidogen 1ΣgD∞h
990 N3 azide radical 2ΠgD∞h
991 N3- azide anion 1ΣGD∞h
992 N3+ azide cation 3ΣgD∞h
993 N3+ azide cation 3ΣC∞v
994 HCCN cyanomethylene 3A"Cs
995 HCCN cyanomethylene 3ΣC∞v
996 HCCN cyanomethylene   
997 HN3 hydrogen azide 1A'Cs
998 HN3+ Hydrazoic acid cation   
999 HNCNH diiminomethane 1AC2
1000 CH2N2 diazirine 1A1C2v
1001 CH2NN diazomethane 1A1C2v
1002 NH2CN cyanamide 1A1C2v
1003 HNNNH+ 1,2-Triazadienium   
1004 NH2NN+ hydrazoic acid, protonated   
1005 CH3CN Acetonitrile 1A1C3v
1006 CH3CN- acetonitrile anion 2EC3v
1007 CH3CN- acetonitrile anion 2A'Cs
1008 CH3CN+ Acetonitrile cation 2EC3v
1009 CH3CN+ Acetonitrile cation 2A"Cs
1010 CH3NC methyl isocyanide 1A1C3v
1011 CHNCH2 2H-Azirine   
1012 CHNHCH 1H-Azirine   
1013 H2CCNH Ethenimine   
1014 H2CNCH methyleneaminomethylene   
1015 HCCNH2 Ethynamine   
1016 HCNCH2+ 2H-Azirine cation   
1017 HNCNH2+ diiminomethane, protonated 1A'Cs
1018 NCNH3+ Cyanamide, protonated 1A1C3v
1019 NH2CNH+ cyanamide, cn protonated   
1020 NH3CN+ cyanamide, amine protonated   
1021 CH2CHNH vinylazine 2A"CS cis
1022 CH2CHNH vinylazine 2A"CS trans
1023 CH3CHN methylmethaniminyl radical 2A'Cs
1024 NHCHNH2 aminomethanimine 1AC1
1025 C2H5N Aziridine 1A'C1
1026 CH2CHNH2 aminoethene 1AC1
1027 CH2NCH3 N-methylmethanimine 1A'Cs
1028 CH3CHNH ethanimine 1A'CS NH up
1029 CH3CHNH ethanimine 1A'CS NH down
1030 C2H5NH+ Protonated Aziridine 1A1C2v
1031 C2H6N+ aziridine, protonated 1A1C2v
1032 NH2CH2NH2 diaminomethane 1A1C2v
1033 CH3CH2NH2 Ethylamine 1A'Cs
1034 CH3CH2NH2 Ethylamine   
1035 CH3NHCH3 Dimethylamine 1A'Cs
1036 CH3PHCH3 dimethylphosphine 1A'Cs
1037 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1038 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1039 Li2O dilithium oxide 1ΣgD∞h
1040 Li2O+ dilithium oxide cation 2ΠD∞h
1041 Li2S dilithium sulfide 1ΣGD∞h
1042 Li2S dilithium sulfide 1A1C2v
1043 Na2O disodium monoxide 1ΣgLinear
1044 Na2O disodium monoxide 1A1C2v
1045 Na2S Sodium sulfide   
1046 Na2S Sodium sulfide   
1047 LiO2 Lithium dioxide   
1048 NaO2 Sodium superoxide   
1049 CCO Dicarbon monoxide 3ΣC∞v
1050 CCO Dicarbon monoxide 1ΠC∞v
1051 CNO- fulminate 1ΣC∞v
1052 NCO isocyanato radical 2ΠC∞v
1053 NCO- cyanate 1ΣC∞v
1054 SCN thiocyanato radical 2ΠC∞v
1055 SCN- thiocyanide anion 1ΣC∞v
1056 BO2 Boron dioxide 2A'D∞h
1057 BO2- Boron dioxide anion 1ΣgD∞h
1058 BO2+ Boron dioxide cation 3ΣgD∞h
1059 N2O Nitrous oxide 1ΣC∞v
1060 N2O- Nitrous oxide anion 2A'Cs
1061 N2O+ Nitrous oxide cation 2ΠC∞v
1062 NNS Nitrogen sulfide 1ΣC∞v
1063 PPO Phosphorus oxide phosphide 1ΣC∞v
1064 CO2 Carbon dioxide 1ΣgD∞h
1065 CO2- Carbon dioxide anion 2A1C2v
1066 CO2+ Carbon dioxide cation 2ΠgD∞h
1067 CO2+ Carbon dioxide cation 2ΠC∞v
1068 OCS Carbonyl sulfide 1ΣC∞v
1069 OCS+ Carbonyl sulfide cation 2ΠC∞v
1070 SiO2 silicon dioxide 1ΣgD∞h
1071 CS2 Carbon disulfide 1ΣgD∞h
1072 CS2- Carbon disulfide anion 2A1C2v
1073 CS2+ Carbon disulfide cation 2ΠD∞h
1074 TiO2 Titanium dioxide 1A1C2v
1075 SiS2 Silicon disulfide 1ΣGD∞h
1076 GeO2 Germanium dioxide 1ΣgD∞h
1077 OCSe Carbonyl selenide 1ΣC∞v
1078 SCSe Carbon sulfide selenide   
1079 GeS2 Germanium disulfide 1ΣGD∞h
1080 CSe2 Carbon diselenide 1A1D∞h
1081 SCTe Carbon sulfide Telluride   
1082 NO2 Nitrogen dioxide 2A1C2v
1083 NO2- Nitrogen dioxide anion 1A1C2v
1084 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1085 NSO sulfinyl amidogen   
1086 PO2 Phosphorus dioxide 2A1C2v
1087 PO2- Phosphorus dioxide anion 1A1C2v
1088 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1089 SNO Nitrogen oxide sulfide   
1090 AsO2 Aresenic dioxide 2A1C2v
1091 O3 Ozone 1A1Cs
1092 O3- Ozone anion 2B1C2v
1093 O3+ Ozone cation 2A1C2v
1094 SO2 Sulfur dioxide 1A1C2v
1095 SO2- Sulfur dioxide anion 2B1C2v
1096 SO2+ Sulfur dioxide cation 2A1C2v
1097 SSO Disulfur monoxide 1A'Cs
1098 S3 Sulfur trimer 1A1C2v
1099 S3 Sulfur trimer   
1100 S3- Sulfur trimer anion 2B1C2v
1101 S3+ Sulfur trimer cation 2B2C2v
1102 SeO2 Selenium dioxide 1A1C2v
1103 SeO2+ Selenium dioxide cation 2A1C2v
1104 TeO2 Tellurium Dioxide   
1105 HCCO ketenyl radical 2ΠC∞v
1106 HCCO ketenyl radical 2A"Cs
1107 HCNO fulminic acid 1ΣC∞v
1108 HCNO fulminic acid 1A'Cs
1109 HNCO Isocyanic acid 1A'Cs
1110 HOCN cyanic acid 1A'Cs
1111 HNCS Isothiocyanic acid   
1112 HNCS Isothiocyanic acid   
1113 HSCN thiocyanic acid 1A'Cs
1114 HCO2- formate anion 1A1C2v
1115 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1116 HNNO+ Nitrous oxide, N-protonated 1ΣC∞v
1117 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1118 HCOO formate neutral radical 2A'Cs
1119 HOCO Hydrocarboxyl radical 1A'cis
1120 HOCO Hydrocarboxyl radical 1A'trans
1121 HOCO+ Hydrocarboxyl cation 1A'Cs
1122 HNO2 Nitrous acid 1A'Cs
1123 HNO2+ nitrous acid cation 2A'Cs
1124 O3H+ protonated ozone 1A'Cs
1125 O3H+ protonated ozone   
1126 SO2H+ protonated sulfur dioxide 1A'Cs
1127 C2H2O Oxirene 1A1C2v
1128 CH2CO Ketene 1A1C2v
1129 CH2CO+ Ketene cation 2B1C2v
1130 HCCOH ethynol 1A'Cs
1131 CH2CS Thioketene   
1132 Be(OH)2 Beryllium hydroxide   
1133 Be(OH)2 Beryllium hydroxide   
1134 Be(OH)2 Beryllium hydroxide   
1135 Mg(OH)2 Magnesium dihydroxide 1AC2
1136 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1137 NH2NO Nitrosamide 1AC1
1138 CH2O2 Dioxirane 1A1C2v
1139 H2COO Dioxymethyl radical 2A'Cs
1140 H2COO+ dioxymethyl cation 2A'Cs
1141 HCOOH Formic acid 1A'Cs
1142 HCOOH Formic acid   
1143 H2O3 Hydrogen trioxide 1AC2
1144 HSSSH trisulfane 1AC2
1145 HSSSH trisulfane 1A'Cs
1146 NaOCH3 Sodium methoxide 1A1C3v
1147 CH2BOH hydroxy(methylene)borane 1A'Cs
1148 BH3CO Borane carbonyl 1A1C3v
1149 CH3BO Borane, methyloxo- 1A1C3v
1150 CH2CHO Vinyloxy radical 2A"Cs
1151 CH2COH+ ketene, protonated   
1152 CH3CO Acetyl radical 2A'Cs
1153 CH3CO+ acetyl cation 1A1C3v
1154 CH2NOH formaldoxime 1A'Cs
1155 CH3NO nitrosomethane 1A'Cs
1156 CHONH2 formamide 1A'Planar
1157 CHONH2 formamide 1ANon-Planar
1158 CNOH3 1,2-oxaziridine 1AC1
1159 HOCHNH hydroxymethylimine 1A'CS H all up
1160 HOCHNH hydroxymethylimine 1A'CS OH down
1161 HOCHNH hydroxymethylimine 1A'CS CH up
1162 CHSNH2 thioformamide   
1163 NHCHSH Methanimidothioic acid   
1164 CH2OOH CH2OOH radical 2AC1
1165 CH3OO methylperoxy radical 2A"Cs
1166 CH3OO- methylperoxy anion 1A'Cs
1167 CH3OO+ methylperoxy cation 1A'Cs
1168 C2H4O Ethylene oxide 1A1C2v
1169 C2H4O+ ethylene oxide cation   
1170 CH2CHOH ethenol 1A'Cs
1171 CH3CHO Acetaldehyde 1A'Cs
1172 CH3CHO+ acetaldehyde cation   
1173 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1174 C2H4S Thiirane 1A1C2v
1175 CH2CHSH Ethenethiol   
1176 CH3CHS Thioacetaldehyde 1A'C1
1177 H2CONH2+ protonated formamide 1A'Cs
1178 NH2CHOH+ Formamide, O-protonated   
1179 CH2(OH)2 methanediol 1AC2
1180 CH3OOH Methyl peroxide 1AC1
1181 CH3SSH Hydrogen methyl disulfide   
1182 HSCH2SH Methanedithiol   
1183 H2OH2CO water formaldehyde dimer 1AC1
1184 C2H4OH+ ethylene oxide, protonated 1A'Cs
1185 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1186 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1187 CH3CH2O Ethoxy radical 2A'Cs
1188 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1189 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1190 CH3OCH2 methoxymethyl radical 2AC1
1191 NH2CH2OH aminomethanol   
1192 CH3CH2OH Ethanol 1A'Cs
1193 CH3OCH3 Dimethyl ether 1A1C2v
1194 CH3CH2SH ethanethiol 1A'Cs
1195 CH3CH2SH ethanethiol 1AC1
1196 CH3SCH3 Dimethyl sulfide 1A1C2v
1197 CH3SCH3+ dimethyl sulfide cation   
1198 CH3SeCH3 dimethylselenide 1A1C2v
1199 H2OCH3OH water methanol dimer 1AC1
1200 CuF2 Copper difluoride 2ΠgD∞h
1201 ZnF2 Zinc difluoride 1ΣGD∞h
1202 CNF iso cyanogen fluoride 1ΣC∞v
1203 FCN Cyanogen fluoride 1ΣC∞v
1204 ClCN chlorocyanogen 1ΣC∞v
1205 BrCN Cyanogen bromide 1ΣC∞v
1206 ICN Cyanogen iodide 1ΣC∞v
1207 FBO Boron monofluoride monoxide   
1208 BeF2 Beryllium fluoride 1ΣgD∞h
1209 MgF2 Magnesium fluoride 1ΣgD∞h
1210 BeCl2 Beryllium chloride 1ΣgD∞h
1211 MgCl2 Magnesium dichloride 1ΣgC2v
1212 CaCl2 Calcium Chloride 1ΣgD∞h
1213 ZnCl2 Zinc dichloride 1ΣGD∞h
1214 BeBr2 Beryllium bromide   
1215 CaBr2 Calcium dibromide   
1216 CaF2 Calcium difluoride 1ΣgC2v
1217 FCO Carbonyl fluoride 2A'Cs
1218 FCO+ Carbonyl fluoride cation 1ΣC∞v
1219 ClCO carbonyl monochloride 2A'Cs
1220 BF2 Boron difluoride radical 2A1C2v
1221 FNO Nitrosyl fluoride 1A'Cs
1222 ClNO Nitrosyl chloride 1A'Cs
1223 FNS Thionitrosyl fluoride 1A'Cs
1224 FSN Thiazyl fluoride 1A'Cs
1225 OPCl Phosphorus oxychloride   
1226 BrNO Nitrosyl bromide 1A'Cs
1227 INO Nitrosyl iodide 1A'Cs
1228 CF2 Difluoromethylene 1A1D∞h
1229 CF2 Difluoromethylene 3B1C2v
1230 CF2- Difluoromethylene anion 2B1C2v
1231 CF2+ Difluoromethylene cation 2A1C2v
1232 CFCl chlorofluoromethylene 1A'Cs
1233 SiF2 Silicon difluoride 1A1C2v
1234 SiF2 Silicon difluoride 3B1C2v
1235 SiF2+ Silicon difluoride cation 2A1C2v
1236 CCl2 dichloromethylene 1A1C2v
1237 CCl2- dichloromethylene anion 2B1C2v
1238 CCl2+ dichloromethylene cation 2A1C2v
1239 SiCl2 Dichlorosilylene 1A1C2v
1240 GeF2 Germanium difluoride 1A1C2v
1241 GeCl2 Germanium dichloride 1A1C2v
1242 CBr2 dibromomethylene 1A1C2v
1243 CBr2 dibromomethylene 3B1C2v
1244 FOO+ Fluorine dioxide cation   
1245 ClOO+ chloroperoxy cation 1A'Cs
1246 OClO Chlorine dioxide 2B1D∞h
1247 OClO- Chlorine dioxide anion 1A'Cs
1248 OClO+ Chlorine dioxide cation 1A1C2v
1249 ClSO Sulfur chloride oxide 2A"Cs
1250 BrOO Bromine dioxide   
1251 OBrO Bromine dioxide radical 2B1C2v
1252 NF2 Difluoroamino radical 2B1C2v
1253 NF2+ Difluoroamino cation 1A1C2v
1254 PF2 Phosphorus difluoride   
1255 PF2+ Phosphorus difluoride cation   
1256 FClO chlorosyl fluoride 1A'Cs
1257 F2O Difluorine monoxide 1A1C2v
1258 ClOF Chlorine hypofluorite 1A'Cs
1259 SF2 sulfur difluoride 1A1C2v
1260 SF2- sulfur difluoride anion 2A'Cs
1261 SF2- sulfur difluoride anion 2ΠD∞h
1262 SF2+ sulfur difluoride cation 2B1C2v
1263 Cl2O Dichlorine monoxide 1A1C2v
1264 SCl2 Sulfur dichloride 1A1C2v
1265 SeF2 Selenium difluoride   
1266 BrOCl Bromine hypochlorite 1A'Cs
1267 SeCl2 Selenium Dichloride   
1268 SBr2 Sulfur dibromide   
1269 SeBr2 Selenium dibromide   
1270 BrOBr Bromine oxide 1A1C2v
1271 F3- trifluoride anion 1ΣgD∞h
1272 F3- trifluoride anion 1ΣC∞v
1273 Cl3- trichloride anion 1ΣgD∞h
1274 Br3- tribromide anion   
1275 I3- triiodide   
1276 SFCl Sulfur chloride fluoride   
1277 HCCF Fluoroacetylene 1ΣC∞v
1278 HCCF+ fluoroacetylene cation 2ΠC∞v
1279 HCCCl Chloroacetylene 1ΣC∞v
1280 HCCBr bromoacetylene 1ΣC∞v
1281 HFCO formyl fluoride 1A'Cs
1282 HFCO+ formyl fluoride cation 2A'Cs
1283 COHCl Formyl chloride 1A'Cs
1284 COHBr Formyl bromide 1A'Cs
1285 BHF2 Difluoroborane 1A1C2v
1286 BHCl2 Borane, dichloro- 1A1C2v
1287 CHCl2 dichloromethyl radical 2B1C2v
1288 CHCl2 dichloromethyl radical 2A'Cs
1289 CHF2 difluoromethyl radical 2ACs
1290 CHF2+ difluoromethyl cation   
1291 CHFCl Chlorofluoromethyl radical   
1292 CHFCl+ Chlorofluoromethyl cation   
1293 CHCl2+ dichloromethyl cation   
1294 CHBr2 dibromomethyl radical   
1295 HOClO Chlorous acid 1AC1
1296 HOClO Chlorous acid 1A'Cs
1297 NHF2 difluoramine   
1298 NHCl2 dichloroamine   
1299 CH2F2 Methane, difluoro- 1A1C2v
1300 CH2FCl fluorochloromethane 1A'Cs
1301 SiH2F2 difluorosilane   
1302 CH2Cl2 Methylene chloride 1A1C2v
1303 CH2BrF Methane, bromofluoro- 1A'Cs
1304 CH2BrCl Methane, bromochloro- 1A'Cs
1305 CH2FI fluoroiodomethane   
1306 CH2Br2 dibromomethane 1A1C2v
1307 CH2ClI chloroiodomethane   
1308 CH2BrI bromoiodomethane   
1309 CH2I2 Diiodomethane   
1310 SiH2Cl2 dichlorosilane 1A1C2v
1311 CH3MgBr Methyl Magnesium Bromide   
1312 CH2CHF Ethene, fluoro- 1A'Cs
1313 C2H3Cl Ethene, chloro- 1A'Cs
1314 C2H3Br vinyl bromide 1A'Cs
1315 C2H3I Vinyl iodide   
1316 CH2FOH fluoromethanol   
1317 CH3OCl methyl hypochlorite 1A'Cs
1318 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1319 CHClCH3 1-chloroethyl radical 2AC1
1320 C2H5F fluoroethane 1A'Cs
1321 CH3CH2Cl Ethyl chloride 1A'Cs
1322 C2H5Br Ethyl bromide 1A'Cs
1323 C2H5I Ethyl iodide   
1324 KrF2 Krypton difluoride 1ΣGD∞h
1325 XeF2 Xenon difluoride   
1326 B4H10 Tetraborane(10) 1A1C2v
1327 C4 Carbon tetramer 3ΣgD∞h
1328 C4 Carbon tetramer   
1329 C4+ Carbon tetramer cation 2ΠgD∞h
1330 C4H2 Diacetylene 1ΣgD∞h
1331 C4H2+ diacetlyene cation 2ΠgD∞h
1332 C2H3CCH 1-Buten-3-yne 1A'C1
1333 C4H4 cyclobutadiene 1AgD2h
1334 C4H4 Tetrahedrane   
1335 H2CCCCH2 Butatriene 1AgD2h
1336 C4H6 1-Methylcyclopropene 1AC1
1337 C4H6 Cyclobutene 1A1C2v
1338 C4H6 Methylenecyclopropane 1A1C2v
1339 CH2CCHCH3 1,2-Butadiene 1A'C1
1340 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1341 CH2CHCHCH2 1,3-Butadiene 1AC2
1342 CH3CCCH3 2-Butyne 1A1'D3h
1343 CHCCH2CH3 1-Butyne 1A'Cs
1344 CH3CHCHCH2 methylallyl radical 2A"Cs
1345 C4H8 methylcyclopropane 1A'Cs
1346 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1347 CH2CHCH2CH3 1-Butene 1AC1
1348 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1349 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1350 Al(CH3)3 trimethyl aluminum 1A'C3h
1351 C(CH3)3 Tert-butyl radical 2A"C3v
1352 CH2CH(CH3)2 Isobutyl radical 2A'C1
1353 CH3CHCH2CH3 2-Butyl radical 1AC1
1354 CH3CH(CH3)CH3 Isobutane 1A1C3v
1355 CH3CH2CH2CH3 Butane 1AgAnti
1356 CH3CH2CH2CH3 Butane 1AGauche
1357 Li3N trilithium nitride 1A'D3h
1358 Li3N trilithium nitride 1A1C3v
1359 C2N2 Cyanogen 1ΣgD∞h
1360 C2N2+ Cyanogen cation 2ΠgD∞h
1361 P4 Phosphorus tetramer 1A1Td
1362 As4 Arsenic tetramer 1A1Td
1363 HCCCN Cyanoacetylene 1ΣC∞v
1364 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1365 H2CNCN cyanamide, methylene   
1366 HNCCNH Ethenediimine   
1367 C3H3N acrylonitrile 1A'Cs
1368 C3H3N+ acrylonitrile cation 2A"Cs
1369 CH3N3 methyl azide 1A'Cs
1370 NH2CCNH2 Diaminoacetylene 1AC2
1371 NH2CCNH2 Diaminoacetylene 1A1D2d
1372 NH2CH2CN Aminoacetonitrile 1A'Cs
1373 CH3NHN2+ methyl azide, protonated 1AC1
1374 C2H5CN ethyl cyanide 1A'Cs
1375 CH5N3 Guanidine 1AC1
1376 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1377 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1378 H2NCHCHNH2 diaminoethylene   
1379 CH6N3+ guanidinium 1A1'D3h
1380 CH6N3+ guanidinium 1A1D3
1381 C3H7N Cyclopropylamine 1A'C1
1382 CH7N3 triaminomethane   
1383 C4H8 cyclobutane 1A1D2d
1384 C2H8N2 Ethylenediamine 1AgC2h
1385 CH3NHNHCH3 dimethyl hydrazine 1AC2
1386 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1387 N(CH3)3 Trimethylamine 1A1C3v
1388 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1389 P(CH3)3 trimethylphosphine 1A1C3v
1390 N(SiH3)3 trisilylamine   
1391 As(CH3)3 trimethyl arsine 1A1C3v
1392 (CH3)3NH+ protonated trimethyl amine   
1393 C3H7NH3+ n-propylamine, protonated 1A'Cs
1394 Na2O2 disodium dioxide   
1395 K2O2 dipotassium dioxide   
1396 C3O Tricarbon monoxide 1ΣC∞v
1397 B2O2 Diboron dioxide 1ΣgD∞h
1398 ONNO NO dimer 1Agtrans C2H
1399 ONNO NO dimer 1A1cis C2V
1400 S2N2 Disulfur dinitride 1AGD2h
1401 CO3-- carbonate 1A1'D3h
1402 CS3-- Carbonotrithioate   
1403 NO3 Nitrogen trioxide 2B2one long, two short
1404 NO3- nitrate anion 1A1'D3h
1405 NO3+ nitrogen trioxide cation 1A1C2v
1406 NO3+ nitrogen trioxide cation 1A1'D3h
1407 SO3 Sulfur trioxide 1A1'D3h
1408 SO3- Sulfur trioxide anion 2A1pyramidal
1409 SO3- Sulfur trioxide anion 2A2"planar
1410 SO3-- Sulfate dianion   
1411 SO3+ Sulfur trioxide cation 2A2'D3h
1412 SeO3 selenium trioxide 1A1'D3h
1413 S4 Sulfur tetramer   
1414 S4 Sulfur tetramer   
1415 S4 Sulfur tetramer   
1416 TeO3 Tellurium trioxide   
1417 HCO3- bicarbonate anion   
1418 HNO3 Nitric acid 1A'Cs
1419 HSO3 Hydroxysulfonyl radical 2AC1
1420 NH2NO2 nitramide 1A'Cs
1421 C3H2O Propadienal   
1422 C3H2O Propadienal   
1423 C2H2O2 Ethanedial 1AgC2h
1424 H2CO3 Carbonic acid 1A1C2v
1425 H2NO3+ Nitric Acid, Protonated 1A1C2v
1426 H2SO3 Sulfurous acid 1A'Cs
1427 C2H3NO Nitrosoethylene   
1428 CH3NCO methylisocyante   
1429 HOCH2CN cyanomethanol   
1430 CH3COO- acetate anion 1A'eclipsed
1431 CH3NO2 Methane, nitro- 1A'Cs
1432 CH3ONO Methyl nitrite 1A'C1
1433 NH2COOH Carbamic acid 1A'Cs
1434 NH2COOH Carbamic acid 1AC1
1435 H3BO3 Boric acid 1A'C3h
1436 H3AlO3 Aluminum hydroxide   
1437 H3CO3+ carbonic acid, protonated 1A'C3h
1438 C3H4O allenol 1A'Cs
1439 C3H4O Cyclopropanone 1A1C2v
1440 CH2CHCHO Acrolein 1A'Cs
1441 CH2CHCHO Acrolein   
1442 NH2CONH2 Urea 1AC2
1443 NH2CONH2 Urea 1A'Cs
1444 NH2CONH2 Urea 1A1C2v
1445 NH2CSNH2 Thiourea 1AC2
1446 C2H4O2 1,3-dioxetane 1AgD2h
1447 CH3COOH Acetic acid 1A'Cs
1448 CH3OCHO methyl formate 1A'Cs
1449 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1450 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1451 NH3COOH+ protonated Carbamic acid 1A'Cs
1452 H2OHCOOH Water formic acid dimer 2 1AC1
1453 CH3COCH2 Acetonyl radical 2A"Cs
1454 CH2C(OH)NH2 1-amino vinyl alchohol   
1455 CH3C(OH)=NH Ethaninidic acid   
1456 CH3CHNOH Acetaldoxime 1A'CS trans
1457 CH3CHNOH Acetaldoxime 1A'CS cis
1458 HCONHCH3 N-methylformamide 1A'CS cis
1459 HCONHCH3 N-methylformamide 1A'CS trans
1460 CH3CSNH2 Ethanethioamide   
1461 CH5N2O+ urea, N-protonated 1A'Cs
1462 H2NCOHNH2+ urea, protonated 1A'Cs
1463 C2H5OO ethylperoxy radical 2A'Cs
1464 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1465 C3H5OH Cyclopropanol 1AC1
1466 C3H6O 2-Propen-1-ol 1AC1
1467 C3H6O Acetone enol 1A'Cs
1468 C3H6O Oxetane 1A1C2v
1469 C3H6O Oxetane 1A'Cs
1470 C3H6O Propylene oxide 1AC1
1471 CH3CH2CHO Propanal 1A'Cs
1472 CH3COCH3 Acetone 1A1C2v
1473 CH3COCH3- acetone anion 2A'Cs
1474 C3H6S Thietane 1A'Cs
1475 C3H6S Thiirane, methyl- 1AC1
1476 CH3CSCH3 Thioacetone 1A1C2v
1477 C2H6O2 1,2-Ethanediol 1AgC2h
1478 CH3OOCH3 dimethylperoxide 1AgC2h
1479 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1480 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1481 CH3SSCH3 Disulfide, dimethyl 1AC2
1482 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1483 C3H7OH 1-Propanol 1A'Cs
1484 C3H7OH 1-Propanol   
1485 CH3CHOHCH3 Isopropyl alcohol 1AC1
1486 CH3OC2H5 Ethane, methoxy- 1A'Cs
1487 C3H7SH 1-Propanethiol 1A'Cs
1488 CH3CHSHCH3 2-Propanethiol 1A'Cs
1489 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1490 Li2F2 Lithium fluoride dimer   
1491 Na2Cl2 Disodium dichloride 1AgC2h
1492 C2F2 difluoroacetylene 1ΣgD∞h
1493 C2Cl2 dichloroacetylene 1ΣgC2h
1494 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1495 FNO2 Nitryl fluoride 1A1C2v
1496 FONO Nitrosyl hypofluorite 1A'CS cis
1497 ClNO2 Nitryl chloride 1A1C2v
1498 ClONO chlorine nitrite 1A'CS cis
1499 BrONO Bromine nitrite 1A'CS trans
1500 N2F2 (Z)-Difluorodiazene 1A1C2v
1501 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1502 CF2O Carbonic difluoride 1A1C2v
1503 CF2O+ Carbonic difluoride cation   
1504 COFCl Carbonic chloride fluoride 1A'Cs
1505 CCl2O Phosgene 1A1C2v
1506 Cl2CS Thiophosgene 1A1C2v
1507 COBr2 Carbonic dibromide 1A1C2v
1508 BF3 Borane, trifluoro- 1A'D3h
1509 BF3- Borane, trifluoro- anion 2A1D3h
1510 BF3- Borane, trifluoro- anion 2A1C3v
1511 BF3+ boron trifluoride cation 2A2'D3h
1512 BF3+ boron trifluoride cation 2B2C2v
1513 BF3+ boron trifluoride cation   
1514 AlF3 Aluminum trifluoride 1A1'D3h
1515 BClF2 Chlorodifluoroborane   
1516 AlF2Cl Aluminum chloride difluoride 1A1C2v
1517 ScF3 Scandium trifluoride 1A1'D3h
1518 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1519 BCl3 Borane, trichloro- 1A1'D3h
1520 BCl3+ Boron Trichloride cation   
1521 GaF3 Gallium trifluoride 1A1'D3h
1522 AlCl3 Aluminum trichloride 1A1'D3h
1523 GaCl3 Gallium trichloride 1A1'D3h
1524 BBr3 Boron tribromide 1A1'D3h
1525 ClO3- chlorate anion 1A1C3v
1526 CF3 Trifluoromethyl radical 2A1C3v
1527 CF3- Trifluoromethyl anion 1A1C3v
1528 CF3+ Trifluoromethyl cation 1A1'D3h
1529 CF2Cl difluorochloromethyl radical   
1530 SiF3 Silicon trifluoride radical 2A1C3v
1531 SiF3+ Silicon trifluoride cation 1A1'D3h
1532 CFCl2 dichlorofluoromethyl radical   
1533 CCl3 Trichloromethyl radical 2A1C3
1534 CCl3- Trichloromethyl anion 1A1C3v
1535 CCl3+ Trichloromethyl cation 1A1'D3h
1536 SiCl3 trichlorosilyl radical 2A1C3v
1537 SiCl3+ trichlorosilyl cation 1A1'D3h
1538 CBr3 tribromomethyl radical   
1539 FOOF Perfluoroperoxide 1AC2
1540 ClO2F Chloryl fluoride 1A'Cs
1541 F2SO Thionyl Fluoride 1A'Cs
1542 ClOOCl Dichlorine dioxide 1AC2
1543 FSSF Difluorodisulfane 1AC2
1544 S2F2 Thio-thionyl fluoride 1A'Cs
1545 SOCl2 thionyl chloride 1A'Cs
1546 SSCl2 Thiothionyl chloride   
1547 SeOCl2 selenium oxychloride 1A'Cs
1548 NF3 Nitrogen trifluoride 1A1C3v
1549 NF3- Nitrogen trifluoride anion 2A1C3v
1550 NF3- Nitrogen trifluoride anion 2ACs
1551 NF3+ Nitrogen trifluoride cation 2A1C3v
1552 PF3 Phosphorus trifluoride 1A1C3v
1553 NCl3 nitrogen trichloride 1A1C3v
1554 AsF3 Arsenic trifluoride 1A1C3v
1555 PCl3 Phosphorus trichloride 1A1C3v
1556 SbF3 Antimony Trifluoride   
1557 AsCl3 Arsenous trichloride 1A1C3v
1558 SbCl3 Antimony Trichloride   
1559 NBr3 Nitrogen Tribromide 1A1C3v
1560 PBr3 Phosphorus tribromide 1A1C3v
1561 NI3 Nitrogen triiodide   
1562 PI3 Phosphorus triiodide   
1563 ClSSCl Disulfur dichloride 1AC2
1564 SF3 Sulfur trifluoride 2A'Cs
1565 ClF3 Chlorine trifluoride 1A1'D3h
1566 ClF3 Chlorine trifluoride 1A1C2v
1567 BrF3 Bromine trifluoride 1A1C2v
1568 IF3 iodone trifluoride   
1569 HClO3 Chloric Acid 1A'Cs
1570 HClO3 Chloric Acid 1AC1
1571 CHF3 Methane, trifluoro- 1A1C3v
1572 CHF2Cl difluorochloromethane 1A'Cs
1573 SiHF3 trifluorosilane   
1574 CHFCl2 fluorodichloromethane 1A'Cs
1575 CDCl3 trichloromethane-d 1A1C3v
1576 CHCl3 Chloroform 1A1C3v
1577 CHBrF2 Methane, bromodifluoro- 1A'Cs
1578 SiHCl3 Trichlorosilane 1A1C3v
1579 CHFClBr fluorochlorobromomethane 1AC1
1580 CHBrCl2 Methane, bromodichloro- 1A'Cs
1581 CHF2I difluoroiodomethane   
1582 CHBr2F dibromofluoromethane   
1583 CHFClI fluorochloroiodomethane   
1584 CHClBr2 Methane, dibromochloro- 1A'Cs
1585 CHBr3 bromoform 1A1C3v
1586 NF3H+ protonated nitrogen trifluoride 1A1C3v
1587 AsF3H+ Arsenic trifluoride, protonated   
1588 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1589 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1590 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1591 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1592 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1593 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1594 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1595 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1596 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1597 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1598 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1599 CH3COF Acetyl fluoride 1A'NULL
1600 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1601 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1602 CH3COCl Acetyl Chloride 1A'Cs
1603 C2H4F2 1,2-difluoroethane 1AgC2H anti
1604 C2H4F2 1,2-difluoroethane 1AC2 gauche
1605 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1606 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1607 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1608 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1609 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1610 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1611 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1612 CH2BrCH2Cl 1-bromo-2-chloroethane   
1613 CH2BrCH2Cl 1-bromo-2-chloroethane   
1614 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1615 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1616 CH2CHCH2F Allyl Fluoride   
1617 CH2CHCH2F Allyl Fluoride   
1618 CH3CHCHF trans-1-Fluoro-1-propene   
1619 C3H5Cl 1-Propene, 3-chloro- 1AC1
1620 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1621 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1622 CH2FCH2OH 2-fluoroethanol   
1623 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1624 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1625 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1626 CH2FCH2CH3 1-Fluoropropane   
1627 CH3CHFCH3 2-Fluoropropane 1A'Cs
1628 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1629 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1630 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1631 CH3CH2CH2Br n-propyl bromide 1A'Cs
1632 CH3CHBrCH3 i-propyl bromide 1A'Cs
1633 B5H9 pentaborane9   
1634 C5H4 pentatetraene   
1635 C5H5 cyclopentadienyl radical 2B1C2v
1636 C5H5- cylopentadienyl anion 1A1'D5h
1637 C5H6 1,3-Cyclopentadiene 1A1C2v
1638 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1639 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1640 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1641 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1642 C5H6 Cyclopropylacetylene 1A'C1
1643 C5H6 Propellane 1A1D3h
1644 C5H7 cyclopentenyl radical 2A2C2v
1645 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1646 C5H8 1,2-Pentadiene 1A'C1
1647 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1648 C5H8 1,3-Pentadiene, (E)- 1A'C1
1649 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1650 C5H8 1,4-Pentadiene 1AC2
1651 C5H8 1-pentyne 1A'Cs
1652 C5H8 2,3-Pentadiene 1AC1
1653 C5H8 Bicyclo[1.1.1]pentane   
1654 C5H8 Cyclobutane, methylene- 1A'Cs
1655 C5H8 Cyclopentene 1A'Cs
1656 C5H8 Ethenylcyclopropane 1A'Cs
1657 C5H10 1-Butene, 2-methyl- 1AC1
1658 C5H10 2-Butene, 2-methyl- 1A'Cs
1659 C5H10 2-Pentene, (E)- 1A'Cs
1660 C5H10 2-Pentene, (Z)- 1AC1
1661 C5H10 Cyclopentane 1AC1
1662 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1663 CH2CHCH2CH2CH3 1-pentene 1AC1
1664 CH2CHCH2CH2CH3 1-pentene 1AC1
1665 C5H11 2-Methylbut-2-yl radical 1AC1
1666 C5H12 Butane, 2-methyl- 1AC1
1667 C5H12 Pentane 1A1C2v
1668 C5H12 Propane, 2,2-dimethyl- 1A1Td
1669 Si(CH3)4 tetramethylsilane 1A1Td
1670 N2O3 Dinitrogen trioxide 1A'Cs
1671 C3H2N2 Malononitrile 1A1Cs
1672 CH2N4 1H-Tetrazole 1A'Cs
1673 C3H3N2 imidazolyl radical 2B1C2v
1674 C3H3N2- imidizolyl anion 1A1C2v
1675 C4H4N pyrrolide radical 2A2C2v
1676 C4H4N- pyrrolide anion 1A1C2v
1677 C3H4N2 1H-Imidazole 1A'Cs
1678 C3H4N2 1H-Pyrazole 1A'Cs
1679 C3H4N2 2H-Imidazole 1A1C2v
1680 C3H4N2 4H-Imidazole 1A'Cs
1681 C4H5N (E)-2-Butenenitrile 1A'Cs
1682 C4H5N (Z)-2-Butenenitrile 1A'Cs
1683 C4H5N Cyclopropanecarbonitrile 1A'Cs
1684 C4H5N Pyrrole 1A1C2v
1685 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1686 C4H6N+ pyrrole, beta-protonated 1A'Cs
1687 C4H6N+ pyrrole, protonated 1A1C2v
1688 C3H6N2 3-Aminopropionitrile 1A'Cs
1689 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1690 CH3CH2CH2CN Butanenitrile 1A'Cs
1691 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1692 C5H8 Spiropentane 1A1D2d
1693 C4H9N Cyclobutylamine 1A'Cs
1694 C4H9N Pyrrolidine 1A'Cs
1695 C3H10N2 1,2-Diaminopropane 1AC1
1696 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1697 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1698 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1699 NH(C2H5)2 diethylamine 1A'Cs
1700 NC4H12+ tetramethyl ammonium cation 1A1Td
1701 C3O2 Carbon suboxide 1ΣGD∞h
1702 C3O2+ Carbon suboxide cation 2ΠUD∞h
1703 B2O3 diboron trioxide   
1704 B2O3 diboron trioxide   
1705 MgCO3 Magnesium Carbonate 1A1C2v
1706 BeCO3 Beryllium Carbonate 1A1C2v
1707 CaCO3 Calcium Carbonate 1A1C2v
1708 ONONO Nitrosyl nitrite 1A1C2v
1709 PO4--- phosphate 1A1Td
1710 SO4-- sulfate 1A1Td
1711 HOONO2 peroxy nitric acid 1AC1
1712 HSO4- bisulfate anion 1A'Cs
1713 C3H2O2 Propiolic acid 1A'Cs
1714 CHOCOOH oxo acetic acid 1A'Cs
1715 CHOOCHO diformyl ether   
1716 H2SO4 Sulfuric acid 1AC1
1717 H2SeO4 Selenic acid 1AC2
1718 C3H3NO Isoxazole 1A'Cs
1719 C3H3NO Oxazole 1A'Cs
1720 C3H3NS Thiazole   
1721 CH3NO3 Methyl nitrate 1A'Cs
1722 H3PO4 Phosphoric Acid 1AC3
1723 C4H4O Furan 1A1C2
1724 CH3COCCH 3-butyn-2-one 1A'Cs
1725 C4H4S Thiophene 1A1C2v
1726 C4H4Se selenophene   
1727 C3H4O2 β–Propiolactone 1A'Cs
1728 C3H4O2 2-Propenoic acid 1A'Cs
1729 C3H4O2 Methyl glyoxal 1A'Cs
1730 C3H4O2 propanedial 1AC1
1731 C3H4O2 propenalol 1A'Cs
1732 HOCHCCHOH allenediol 1AC2
1733 C2H4O3 1,2,3-trioxolane 1A'Cs
1734 C2H4O3 trioxolane124 1AC2
1735 HOCH2COOH Hydroxyacetic acid 1ACs
1736 CH2CHCONH2 Acrylamide 1ACs
1737 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1738 CH3OCH2CN Methoxyacetonitrile 1AC1
1739 CH5N3S Hydrazinecarbothioamide 1AC1
1740 H2NCH2COOH Glycine 1A'Cs
1741 CH3SO2NH2 methanesulfonamide 1A'Cs
1742 C4H6O cis-2-butenal 1ACs
1743 C4H6O Cyclobutanone 1A1C2v
1744 C4H6O Furan, 2,3-dihydro- 1AC1
1745 C4H6O Furan, 2,5-dihydro- 1A1Cs
1746 CH2CHOCHCH2 Vinyl ether 1A1C2v
1747 CH2CHOCHCH2 Vinyl ether 1AC1
1748 CHOCHCHCH3 2-Butenal 1A'Cs
1749 C4H6S Thiophene, 2,3-dihydro- 1AC1
1750 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1751 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1752 CH2CHSCHCH2 Divinyl sulfide   
1753 C2H6N2O Urea, methyl- 1AC1
1754 C3H6O2 1,3-Dioxolane 1AC2
1755 CH3CH2COOH Propanoic Acid 1A'Cs
1756 CH3COOCH3 methyl acetate 1A'Cs
1757 HCOOC2H5 Ethyl formate 1A'Cs
1758 C2H6O2S Dimethyl sulfone 1A1C2v
1759 CH3SSSCH3 dimethyl trisulfide 1AC2
1760 C3H7NO dimethylformamide 1A'Cs
1761 C2H3OC2H5 Ethene, ethoxy- 1AC1
1762 C4H8O Cyclobutanol 1A'C1
1763 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1764 CH3COCH2CH3 2-Butanone 1AC1
1765 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1766 CHOCH2CH2CH3 Butanal 1A'Cs
1767 C4H8S Thiophene, tetrahydro- 1AC1
1768 C3H8O2 1,3-Propanediol 1A1C1
1769 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1770 C3H8O2 Methane, dimethoxy- 1AC2
1771 C3H8O2 Propylene glycol 1AC1
1772 C3H8S2 1,3-Propanedithiol 1A1C1
1773 C4H10O 1-Butanol 1A'Cs
1774 C4H10O 1-Propanol, 2-methyl- 1AC1
1775 C4H10O 2-Butanol, (.+/-.)- 1AC1
1776 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1777 C4H10O Ethoxy ethane 1A1C2v
1778 C4H10O Methyl propyl ether 1AC1
1779 C4H10O Propane, 2-methoxy- 1A'Cs
1780 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1781 C2H5SC2H5 Diethyl sulfide 1A1C2v
1782 C4H9SH 1-Butanethiol   
1783 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1784 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1785 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1786 FNO3 Fluorine nitrate 1A'Cs
1787 ClONO2 Chlorine nitrate 1A'Cs
1788 BrONO2 Bromine nitrate 1A'Cs
1789 TiCl4 Titanium tetrachloride 1A1Td
1790 ClO4- perchlorate anion 1A1Td
1791 BF4- tetrafluoroboron anion 1A1Td
1792 ClFO3 Perchloryl fluoride 1A1Cs
1793 SO2F2 Sulfuryl fluoride 1A1C2v
1794 SO2Cl2 Sulfuryl chloride 1A1C2v
1795 F3NO Nitrogen trifluoride oxide 1A1C3v
1796 F3PO Phosphoryl fluoride 1A1C3v
1797 Cl3PO Phosphoryl chloride 1A1C3v
1798 CF4 Carbon tetrafluoride 1A1Td
1799 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1800 SiF4 Silicon tetrafluoride 1A1Td
1801 CF2Cl2 difluorodichloromethane 1A1C2v
1802 TiF4 Titanium tetrafluoride 1A1Td
1803 CFCl3 Trichloromonofluoromethane 1A1C3v
1804 CF3Br Bromotrifluoromethane 1A1C3v
1805 GeF4 Germanium tetrafluoride 1A1Td
1806 CCl4 Carbon tetrachloride 1A1Td
1807 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1808 SiCl4 Silane, tetrachloro- 1A1Td
1809 CBrCl2F bromodichlorofluoromethane   
1810 CF3I trifluoroiodomethane 1A1C3v
1811 CBrCl3 Methane, bromotrichloro- 1A1C3v
1812 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1813 GeCl4 Germanium Tetrachloride 1A1Td
1814 CBr2ClF dibromochlorofluoromethane   
1815 CBr2Cl2 dibromodichloromethane 1A1C2v
1816 CCl3I trichloroiodomethane   
1817 CFBr3 fluorotribromomethane 1A1C3v
1818 CFClBrI fluorochlorobromoiodomethane   
1819 CBr3Cl tribromochloromethane 1A1C3v
1820 CF2I2 difluorodiiodomethane   
1821 CBr4 Carbon tetrabromide 1A1Td
1822 CCl2I2 dichlorodiiodomethane   
1823 SiBr4 Silicon tetrabromide 1A1Td
1824 GeBr4 Germanium tetrabromide   
1825 CI4 tetraiodomethane   
1826 SiI4 silicon tetraiodide   
1827 ClOF3 Chlorine trifluoride oxide 1A'Cs
1828 SF4 Sulfur tetrafluoride 1A1C2v
1829 SeF4 Selenium tetrafluoride   
1830 SCl4 Sulfur tetrachloride   
1831 C2HF3 Trifluoroethylene 1A'Cs
1832 C2HF3+ Trifluoroethylene cation 2A"Cs
1833 CHClCCl2 Trichloroethylene 1A'Cs
1834 HClO4 perchloric acid 1ACs
1835 HSO3F Fluorosulfonic acid 1AC1
1836 CF3OH trifluoromethanol 1A'Cs
1837 CH2ClCCCl 1,3-dichloropropyne   
1838 CHCl2CCH 3,3-dichloropropyne   
1839 CHCl2CHO dichloroacetaldehyde 1AC1
1840 CHCl2CHO dichloroacetaldehyde   
1841 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1842 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1843 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1844 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1845 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1846 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1847 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1848 SiCl3CH3 methyltrichlorosilane 1A1C3v
1849 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1850 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1851 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1852 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1853 CH2FCH2CH2F 1,3-difluoropropane   
1854 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1855 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1856 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1857 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1858 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1859 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1860 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1861 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1862 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1863 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1864 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1865 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1866 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1867 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1868 XeF4 Xenon tetrafluoride   
1869 C2H2N2O Furazan   
1870 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1871 NH3BF3 Amminetrifluoroboron 1A1C3v
1872 C6H2 hexatriyne 1ΣgD∞h
1873 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1874 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1875 C6H4 Benzyne 1A1C2v
1876 C6H5 phenyl 2A1C2v
1877 C6H5- phenyl anion 1A1C2v
1878 C6H6 Prismane   
1879 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1880 C6H6 2,4-Hexadiyne 1A1'D3h
1881 C6H6 Benzene 1A1gD6h
1882 C6H6 Benzvalene 1A1C2v
1883 C6H6 Dewar Benzene   
1884 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1885 C6H6 Trimethylenecycopropane 1A'D3h
1886 C6H7+ benzene, protonated 1A1C2v
1887 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1888 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1889 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1890 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1891 C6H8 1,4-Cyclohexadiene 1AgC2v
1892 C6H8 3-Methylenecyclopentene 1AC1
1893 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1894 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1895 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1896 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1897 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1898 C6H10 1,4-Hexadiene, (E)- 1AC1
1899 C6H10 1,4-Hexadiene, (Z)- 1AC1
1900 C6H10 1,5-Hexadiene 1AgC2
1901 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1902 C6H10 1-Hexyne 1A'Cs
1903 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1904 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1905 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1906 C6H10 2-Hexyne 1A'C1
1907 C6H10 3-Hexyne 1A1C2v
1908 C6H10 cyclohexene 1AC2
1909 C6H10 Cyclopentene, 1-methyl- 1AC1
1910 C6H10 Cyclopentene, 3-methyl- 1AC1
1911 C6H10 Cyclopentene, 4-methyl- 1AC1
1912 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1913 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1914 C6H12 (E)-2-Hexene 1AC1
1915 C6H12 (E)-3-methylpent-2-ene 1AC1
1916 C6H12 (E)-hex-3-ene 1AGCi
1917 C6H12 (Z)-3-methylpent-2-ene 1AC1
1918 C6H12 (Z)-hex-2-ene 1AC1
1919 C6H12 (Z)-hex-3-ene 1AC2
1920 C6H12 2,3-dimethylbut-1-ene 1A'C2
1921 C6H12 Cyclohexane 1A1gChair
1922 C6H12 Cyclohexane 1Atwist boat
1923 C6H12 Cyclopentane, methyl- 1AC1
1924 C6H12 Ethylcyclobutane 1AC1
1925 C6H12 hex-1-ene 1A'Cs
1926 C6H14 Butane, 2,2-dimethyl- 1A'C1
1927 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1928 C6H14 Hexane 1AgC2h
1929 C6H14 Pentane, 2-methyl- 1AC1
1930 C6H14 Pentane, 3-methyl- 1A'Cs
1931 C4N2 2-Butynedinitrile 1ΣgD∞h
1932 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1933 C4H2N2 Fumaronitrile 1AgC2h
1934 C2H2N4 sym-tetrazine 1AgD2h
1935 C3H3N3 1,3,5-Triazine 1A1'D3h
1936 CH3N5 5-Aminotetrazole 1AC1
1937 C4H4N2 1,3-Diazine 1A1C2v
1938 C4H4N2 Pyrazine 1AgD2h
1939 C4H4N2 Pyridazine 1A1C2v
1940 C4H4N2 Succinonitrile 1AgC2h
1941 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1942 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1943 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1944 C5H5N Pyridine 1A1C2v
1945 B3N3H6 borazine 1A1'D3h
1946 C6H6 Fulvene 1A1C2v
1947 C5H6N+ Pyridinium 1A1C2v
1948 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1949 C5H7N (E)-2-Pentenenitrile 1A'Cs
1950 C5H7N (E)-3-Pentenenitrile 1AC1
1951 C5H7N (Z)-2-Pentenenitrile 1AC1
1952 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1953 C5H7N Cyclobutanecarbonitrile 1A'Cs
1954 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1955 C5H9N Butanenitrile, 2-methyl- 1AC1
1956 C5H9N Pentanenitrile 1A'Cs
1957 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1958 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1959 C5H11N Cyclopentanamine 1A'Cs
1960 C5H11N Piperidine 1A'NH equatorial
1961 C5H11N Piperidine 1A'NH axial
1962 C4H12N2 1,2-Butanediamine 1AC1
1963 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1964 Na2CO3 Sodium Carbonate 1A1C2v
1965 C2O4-- oxalate anion 1A1D2d
1966 MgSO4 Magnesium Sulfate 1A1C2v
1967 N2O4 Dinitrogen tetroxide 1AgD2d
1968 C3H2O3 vinylene carbonate   
1969 C2H2O4 Oxalic Acid 1AgC2h
1970 C2H3NO3 Oxamic acid 1A'H out
1971 C2H3NO3 Oxamic acid 1A'H in
1972 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1973 C2H4N2O2 Oxalamide 1AgC2h
1974 C2H4N2S2 Ethanedithioamide 1AGC2h
1975 C2H4CO3 Ethylene carbonate 1A1C2v
1976 C2H4CO3 Ethylene carbonate 1AC2
1977 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1978 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1979 C2H4O4 Formic acid dimer 1AGC2h
1980 C4H5NO 3-Methylisoxazole 1AC1
1981 C4H5NO Isoxazole, 5-methyl- 1AC1
1982 C4H5NS 4-Methylthiazole 1AC1
1983 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1984 C5H6O 2H-Pyran   
1985 C5H6O 2-methylfuran 1A'Cs
1986 C5H6O 3-Methylfuran 1A'Cs
1987 C5H6O Pentadienal   
1988 C5H6S Thiophene, 2-methyl- 1A'Cs
1989 C5H6S Thiophene, 3-methyl- 1A'Cs
1990 C4H6O2 γ–Butyrolactone 1AC1
1991 C4H6O2 2,3-Butanedione 1AgC2h
1992 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1993 C4H6O2 Crotonic Acid 1A'Cs
1994 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1995 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1996 C4H6OS Vinyl sulfoxide 1A'Cs
1997 CH6N4S Carbonothioic dihydrazide 1AC2
1998 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1999 C2H6N2O2 Dimethylnitroamine 1AC1
2000 C3H6O3 1,3,5-Trioxane 1A1C1
2001 C3H6S3 1,3,5-Trithiane 1A1C3v
2002 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2003 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2004 C4H7NO 2-Pyrrolidinone 1AC1
2005 C4H7NO Ethoxyacetonitrile 1A'Cs
2006 C4H7NO Methacrylamide 1AC1
2007 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2008 C3H7ONO Propyl nitrite 1A'Cs
2009 C3H7ONO Propyl nitrite 1AC1
2010 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2011 CH3CH(NH2)COOH Alanine 1AC1
2012 CH3NHCH2COOH Sarcosine 1AC1
2013 NH2CH2CH2COOH β–alanine 1AC1
2014 NH2COOC2H5 Urethane 1AC1
2015 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2016 C5H8O Cyclopentanone 1AC2
2017 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2018 C5H8O Methyl cyclopropyl ketone 1A'Cs
2019 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2020 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2021 NH2CONHC2H5 Urea, ethyl- 1AC1
2022 C4H8O2 1,3-Dioxane 1A'Cs
2023 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2024 C4H8O2 1,4-Dioxane 1AgC2h
2025 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2026 C4H8O2 Ethyl acetate 1A'Cs
2027 C4H8OS s-Ethyl thioacetate 1AC1
2028 C3H8O3 1,2,3-Propanetriol 1AC1
2029 C3H8O2S (Methylsulfonyl)ethane 1AC1
2030 C4H9NO Butanamide 1AC1
2031 C4H9NO Propanamide, 2-methyl- 1AC1
2032 C5H10O 2-Butanone, 3-methyl- 1AC1
2033 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2034 C5H10O 2-methylbutyraldehyde 1AC1
2035 C5H10O 3-Pentanone 1A1C2v
2036 C5H10O Cyclopentanol 1AC1
2037 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2038 C5H10O Pentanal 1A'C1
2039 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2040 C5H10S 3-Ethylthio-1-propene 1A'C1
2041 C5H10S Cyclopentanethiol 1AC1
2042 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2043 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2044 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2045 C4H10O2 1,3-Butanediol 1AC1
2046 C4H10O2 1,4-Butanediol 1AgC2h
2047 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2048 C4H10OS Diethyl sulfoxide 1AC1
2049 C4H10S2 1,4-Butanedithiol 1AgC2h
2050 C4H11NO Diethylhydroxylamine 1A'Cs
2051 C5H12O 1-Butanol, 2-methyl- 1AC1
2052 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2053 C5H12O 1-Pentanol 1A'Cs
2054 C5H12O 2-Butanol, 3-methyl- 1AC1
2055 C5H12O 2-Pentanol 1AC1
2056 C5H12O 3-Pentanol 1AC1
2057 C5H12O Butane, 1-methoxy- 1A'Cs
2058 C5H12O Propane, 1-ethoxy- 1A'Cs
2059 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2060 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2061 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2062 C5H12S 1-Pentanethiol 1A'C1
2063 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2064 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2065 C5H12S Butane, 1-(methylthio)- 1A'Cs
2066 C5H12S Ethyl propyl sulfide 1A'Cs
2067 C5H12S Propane, 2-(ethylthio)- 1A'C1
2068 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2069 C4F2 difluorobutadiyne   
2070 ClCOClCO Oxalyl chloride 1AGC2h
2071 CF3CN Acetonitrile, trifluoro- 1A1C3v
2072 B2F4 Diboron tetrafluoride 1A1D2d
2073 B2Cl4 Diboron tetrachloride 1A1D2
2074 C2F4 Tetrafluoroethylene 1AgD2h
2075 C2ClF3 Ethene, chlorotrifluoro-   
2076 CF2CCl2 difluorodichloroethylene 1A1C2v
2077 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2078 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2079 C2Cl4 Tetrachloroethylene 1AgD2h
2080 C2Br4 tetrabromoethene   
2081 CF3OF Trifluoromethylhypofluorite 1A'Cs
2082 SiF5- silicon pentafluoride anion   
2083 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2084 PF5 Phosphorus pentafluoride 1A1'D3h
2085 AsF5 Arsenic pentafluoride 1A1'D3h
2086 PCl5 Phosphorus pentachloride 1A1'C4v
2087 SF5 Sulfur pentafluoride 2A1C4v
2088 SF5+ pentafluoro sulfur cation 1A1'D3h
2089 BrF5 bromine pentafluoride 1A1C4v
2090 ClF5 chlorinepentafluoride 1A1C4v
2091 IF5 pentafluoroiodine   
2092 CF3CHO trifluoroacetaldehyde 1A'Cs
2093 CCl3CHO trichloroacetaldehyde 1A'Cs
2094 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2095 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2096 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2097 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2098 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2099 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2100 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2101 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2102 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2103 CF3COOH trifluoroacetic acid 1A'Cs
2104 C4H3ClO Furan, 2-chloro 1A'Cs
2105 C4H3ClO Furan,3-chloro 1A'Cs
2106 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2107 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2108 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2109 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2110 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2111 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2112 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2113 C5H11Cl Pentane, 1-chloro- 1A'Cs
2114 C4H8O2 Butanoic acid 1AC1
2115 C6H5CH2 benzyl radical 2B1Cs
2116 C7H7 cycloheptatrienyl radical 2A2C2v
2117 C7H7+ cycloheptatrienyl cation 1A1'D7h
2118 C6H5CH3 toluene 1A'Cs
2119 C7H8 Norbornadiene 1A1C2v
2120 C7H12 Norbornane 1A1C2v
2121 C7H14 cycloheptane 1AC2
2122 C7H16 2-methylhexane 1AC1
2123 C7H16 3-methylhexane 1AC1
2124 C7H16 heptane 1A1C2v
2125 CH(CN)3 tricyanomethane   
2126 HN=C=C(CN)2 Dicyanoketenimine   
2127 C6H5NH2 aniline 1A'Cs
2128 C6H13N cyclohexanamine 1AC1
2129 C6H15N triethylamine 1AC3
2130 N2O5 Dinitrogen pentoxide 1A'Cs
2131 C4H2O3 Maleic Anhydride 1A1C2v
2132 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2133 C5H4O2 furfural 1A'OCCO cis
2134 C5H4O2 furfural 1A'OCCO trans
2135 C6H5OH phenol 1A'Cs
2136 C6H6O 2,5-Cyclohexadienone 1A1C2v
2137 HO2CCHNH2CH2OH Serine 1AC1
2138 C5H8O2 Acetylacetone 1AC2
2139 C7H10 Norbornene   
2140 C6H10O cyclohexanone 1A'Cs
2141 C6H12O Oxepane   
2142 C3H7OC3H7 di-n-propyl ether 1A1C2v
2143 C3H7OC3H7 di-n-propyl ether 1AC2
2144 F2CCCF2 tetrafluoroallene   
2145 CF3COO- trifluoro acetate anion 1A'Cs
2146 CF3COF trifluoroacetyl fluoride 1A'Cs
2147 PF6 Hexafluorophosphate neutral 2B2C2v
2148 PF6- Hexafluorophosphate ion 1A1GOh
2149 SF6 Sulfur Hexafluoride 1A1GOh
2150 SeF6 Selenium hexafluoride 1A1GOh
2151 SF5Cl sulfur chloropentafluoride 1A1C4v
2152 CF3CHF2 pentafluoroethane 1A'Cs
2153 C6H5F Fluorobenzene 1A1C2v
2154 C6H5Cl chlorobenzene 1A1C2v
2155 C6H5Br bromobenzene 1A1C2v
2156 C8H6 Calicene 1A1C2v
2157 C6H5CCH phenylacetylene 1A1C2v
2158 C8H6 benzocyclobutadiene 1A1C2v
2159 C8H6 Pentalene 1AgC2h
2160 C6H5CHCH2 Styrene 1A'Cs
2161 C8H8 cubane 1A1GOh
2162 C8H8 cyclooctatetraene 1A1D2d
2163 C6H5CH2CH3 Ethylbenzene 1A'Cs
2164 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2165 C8H14 Bicyclo[2.2.2]octane 1A1D3
2166 C8H16 cyclooctane 1A1D4d
2167 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2168 C8H18 Octane 1AGC2h
2169 C6H5CN phenyl cyanide 1A1C2v
2170 C6H12N2 Triethylenediamine 1A1'D3h
2171 C6H12N2 Triethylenediamine 1A1D3
2172 S4N4 Tetrasulfur tetranitride   
2173 S8 Octasulfur 1A1D4d
2174 C6H4O2 parabenzoquinone 1AgD2h
2175 C6H5CHO benzaldehyde 1A'Cs
2176 C6H5OCH3 Anisole 1A'Cs
2177 C5H9NO2 Proline 1AC1
2178 C6H12O2 Methyl pivalate 1AC1
2179 C6H12O2 Hexanoic acid 1A1Cs
2180 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2181 C4F4 tetrafluorcyclobutadiene 1AGC2h
2182 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2183 CF3CF2Cl pentafluorochloroethane 1A'Cs
2184 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2185 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2186 C2F6 hexafluoroethane 1A1gD3d
2187 C2Cl6 hexachloroethane 1A1gD3d
2188 C6H4F2 orthodifluorobenzene 1A1C2v
2189 C6H4F2 1,4-difluorobenzene 1AgD2h
2190 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2191 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2192 C6H4Cl2 1,4-dichlorobenzene   
2193 C6H5NO nitrosobenzene 1A'Cs
2194 C9H8 Indene 1A'Cs
2195 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2196 C9H12 n-propyl benzene 1A'Cs
2197 C9H20 Nonane 1A1C2v
2198 C(CN)4 tetracyanomethane 1A1Td
2199 C5H4N4 purine 1ACs
2200 C8H7N Indole 1A'Cs
2201 C3H3N3O3 cyanuric acid 1A1'D3h
2202 C6H5NO2 Nitrobenzene 1A1C2v
2203 C6H5COOH benzoic acid 1A'Cs
2204 CH3COC6H5 acetophenone 1AC1
2205 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2206 C3F6 hexafluoropropene   
2207 C6H3F3 Benzene trifluoride 123 1A1C2v
2208 C8H18O 1-Octanol   
2209 C10H8 Azulene 1A1C2v
2210 C10H8 naphthalene 1AgD2h
2211 C10H10 bullvalene   
2212 C10H16 adamantane 1A1Td
2213 C6N4 Tetracyanoethylene 1AGD2h
2214 C10H22 Decane 1AGC2h
2215 C4F6 perfluorobutadiene 1AgC2h
2216 C4F6 perfluorobutadiene 1AC2
2217 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2218 C3F8 perfluoropropane 1A1C2v
2219 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2220 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2221 B12H12-- Dodecahydrododecaborate(2-)   
2222 C12H8 biphenylene 1AgD2h
2223 C12H10 biphenyl 1AD2
2224 C12H10 Heptalene 1AC2
2225 C6H12O6 Inositol 1A1GD3d
2226 C6F6 hexafluorobenzene 1A1GD6h
2227 S2F10 disulphur decafluoride   
2228 C13H10 Fluorene   
2229 C14H10 Anthracene 1AgD2h
2230 C14H14 Bibenzyl 1AC2
2231 C12H10N2 azobenzene 1AGC2h
2232 C6H5COC6H5 benzophenone 1AC2
2233 C16H10 Pyrene 1AgD2h
2234 C19H16 Triphenylmethane 1AC3
2235 C24H12 Coronene 1A1GD6h
2236 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 anion he-  
4 He+ Helium atom cation he+  
5 HeH Helium hydride heh  
6 He2+ helium diatomic cation he2+  
7 Na+ Sodium atom cation na+  
8 Zn- Zinc atom anion zn-  
9 Zn+ Zinc atom cation zn+  
10 Ti- Titanium atom anion ti-  
11 Ti+ Titanium atom cation ti+  
12 Cr Chromium atom cr  
13 Mn Manganese atom mn  
14 HI+ Hydrogen iodide cation hi+  
15 Fe Iron atom fe  
16 Co Cobalt atom cobalt  
17 Ni Nickel atom ni  
18 SiC+ silicon monocarbide cation sic+  
19 SiN Silicon nitride sin  
20 TiN Titanium mononitride tin  
21 SbN Antimony nitride sbn  
22 CH3O Methoxy radical ch3o  
23 CH3S thiomethoxy ch3s  
24 KI Potassium Iodide ki  
25 ZnF- Zinc monofluoride anion znf-  
26 ZnF+ Zinc monofluoride cation znf+  
27 SbF Antimony monofluoride sbf  
28 SbCl Antimony monochloride sbcl  
29 BrF+ bromine fluoride cation brf+  
30 FHF Hydrogen difluoride fhf  
31 CuCN Copper cyanide cucn  
32 HCNN diazomethyl radical hcnn  
33 NH2BHNH2 diaminoborane nh2bhnh2  
34 NH2CH2NH3+ diaminoethane, protonated pdam  
35 CS2H+ Carbon disulfide, protonated cs2h+  
36 HNNO nitrosoazane hnno  
37 CH3CO- Acetyl anion ch3co-  
38 NH3CHO+ Formamide, N-Protonated nh3cho+  
39 CH3OHH2O methanol water dimer ch3ohh2o  
40 FOO Dioxygen monofluoride radical foo  
41 ClOO chloroperoxy radical cloo  
42 ClS2 Sulfur chloride cls2  
43 CH2CHF+ fluoroethene cation ch2chf+  
44 CH3SiFH2 fluoromethylsilane ch3sifh2  
45 B(CH3)3 trimethylborane bme3  
46 SiH(CH3)3 trimethylsilane trimsi  
47 C3H7N Azetidine azet  
48 Li2O2 dilithium dioxide li2o2  
49 C2H2CO cyclopropenone c2h2co  
50 HCCCHO 2-propynal hcccho  
51 C2H2O2+ Ethanedial cation c2h2o2+  
52 H2CS3 thiocarbonic acid h2cs3  
53 C3H4O 2-Propyn-1-ol c107197  
54 C3H4O Methylketene c6004440  
55 NH2CONH2+ Urea cation urea+  
56 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
57 HCOOHH2O Formic acid water dimer hcoohh2o  
58 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
59 CH3COHCH3+ acetone, protonated acetoneh+  
60 H2OCH3OCH3 water dimethylether dimer h2och3och3  
61 Na2F2 Sodium Fluoride Dimer na2f2  
62 AlBr3 Aluminum Bromide albr3  
63 ClO3 Chlorine trioxide clo3  
64 BrO3- Bromate anion bro3-  
65 AsBr3 Arsenic tribromide asbr3  
66 CHCl2I dichloroiodomethane chcl2i  
67 CHI3 Iodoform chi3  
68 C2H2Br2 1,1-dibromoethene c2h2br2  
69 CH2FCHO Fluoroacetaldehyde ch2fcho  
70 CH2CFCH3 2-fluoropropene 2fpro  
71 C3H9O+ trimethyl oxonium cation c3h9o+  
72 C5H7 1,3-pentadienyl radical pdyl  
73 CH3CCCH2CH3 2-Pentyne 2pentyne  
74 C2H3N3 1H-1,2,4-Triazole c288880  
75 C4H5N 2H-pyrrole pyrrole2  
76 C4H5N 3H-pyrrole pyrrole3  
77 CH2CHCH2CN Allylcyanide ch2chch2cn  
78 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
79 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
80 CH3C(O)OO acetyl peroxy radical ch3coo2  
81 C4H4O+ Furan cation furan+  
82 C4H8O Furan, tetrahydro- thf  
83 C4H10O+ 1-Butanol cation butanol1+  
84 CCl4+ Carbon tetrachloride cation ccl4+  
85 CBr3I tribromoiododmethane cbr3i  
86 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
87 CHClCCHCl 1,3-dichloroallene chclcchcl  
88 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
89 NH3BCl3 Amminetrichloroboron nh3bcl3  
90 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
91 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
92 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
93 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
94 C4H9F 1-fluorobutane butaf1  
95 CH3CHFCH2CH3 2-fluorobutane butaf2  
96 C6H6 3,4-Dimethylenecyclobutene cb34m  
97 C6H6+ Benzene cation c6h6+  
98 C6H8 1,3-Cyclohexadiene cyhexadiene13  
99 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
100 C6H12 2,3-dimethyl-but-2-ene tmeet  
101 C6H12 3-methylenepentane c760214  
102 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
103 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
104 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
105 C5H5N E-2,4-pentadienenitrile bdcn  
106 Li2CO3 Lithium Carbonate li2co3  
107 C4H4O2 2(5H)-Furanone furanone  
108 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
109 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
110 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
111 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
112 HCONH2CN2H4 formamide aminomethanimine dimer d13  
113 C5H10O 2-Pentanone mpk  
114 C5H12S 2-Butanethiol, 2-methyl- c1679090  
115 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
116 C2F4+ Tetrafluoroethylene cation c2f4+  
117 C2FCl3 fluorotrichloroethene c2fcl3  
118 SbCl5 Antimony pentachloride sbcl5  
119 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
120 C7H8 cycloheptatriene cht  
121 C7H8 Quadricyclane qucy  
122 C6H7N 2-Methylpyridine mp  
123 C5H5NO 2(1H)-Pyridinone c72762006  
124 C5H5NO 2(3H)-Pyridinone c9000048  
125 C5H5NO 2(5H)-Pyridinone c9000037  
126 C5H5NO 2-Pyridinol c109104  
127 C5H5NO 3(2H)-Pyridinone c9000004  
128 C5H5NO 3(4H)-Pyridinone c9000026  
129 C5H5NO 3(6H)-Pyridinone c9000015  
130 C5H5NO 3-Pyridinol c109002  
131 C5H5NO 4(1H)-Pryidinone c9000060  
132 C5H5NO 4(3H)-Pryidinone c9000059  
133 C5H5NO 4-Pyridinol c626642  
134 C6H6O 2,4-Cyclohexadienone c24599573  
135 C6H5SH Benzenethiol phsh  
136 C4H8O2S Sulfolane sulfolane  
137 CH(C2H3)3 trivinyl methane tvm  
138 C6H12O hexanal c6h12o  
139 CF3COCl trifluoroacetyl chloride cf3cocl  
140 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
141 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
142 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
143 CCl3CHCl2 pentachloroethane ccl3chcl2  
144 CH3C6H4CH3 meta-xylene mxylene  
145 CH3C6H4CH3 paraxylene pxylene  
146 C4O4-- squarate dianion c4o4--  
147 C4H4N2O2 Uracil uracil  
148 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
149 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
150 IF7 Iodine heptafluoride if7  
151 C6H4F2 metadifluorobenzene mdfb  
152 Fe(C5H5)2 ferrocene fecp2  
153 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
154 C12H8 Acenaphthylene acenaph  
155 C14H10 Phenanthrene phenanthrene  
156 C18H12 Tetracene tetracene