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List of which calculations are completed at B1B95 /6-31G*

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 D2 Deuterium diatomic 1ΣgD∞h
5 H2 Hydrogen diatomic 1ΣgD∞h
6 H2- hydrogen diatomic anion 2Σu+D∞h
7 H2+ Hydrogen cation 2Σg+D∞h
8 HD Deuterium hydride 1ΣgD∞h
9 He Helium atom 1SKh
10 He Helium atom   
11 He- Helium atom anion 2SKh
12 He+ Helium atom cation 2SKh
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na- Sodium atom anion 1SKh
19 Na+ Sodium atom cation 1SKh
20 K Potassium atom 2SKh
21 K- Potassium atom anion 1SKh
22 K+ Potassium atom cation 1SKh
23 Cu- Copper atom anion 1SKh
24 Cu+ Copper atom cation 1SKh
25 LiH Lithium Hydride 1ΣC∞v
26 LiH- lithium hydride anion 2ΣC∞v
27 LiH+ lithium hydride cation 2ΣC∞v
28 NaH sodium hydride 1ΣC∞v
29 NaH- sodium hydride anion 2ΣC∞v
30 NaH+ sodium hydride cation 2ΣC∞v
31 KH Potassium hydride 1ΣC∞v
32 CuH Copper monohydride 1ΣC∞v
33 Be Beryllium atom 1SKh
34 Be- Beryllium atom anion 2PKh
35 Be+ Beryllium atom cation 2SKh
36 Mg Magnesium atom 1SKh
37 Mg- Magnesium atom anion 2PKh
38 Mg+ Magnesium atom cation 2SKh
39 Ca Calcium atom 1SKh
40 Ca- Calcium atom anion 2DKh
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 Ga Gallium atom 2P 
69 Ga- Gallium atom anion 3POh
70 Ga+ Gallium atom cation 1S 
71 BH Boron monohydride 1ΣC∞v
72 BH Boron monohydride 3ΠC∞v
73 BH- boron monohydride anion 2ΠC∞v
74 BH- boron monohydride anion 4ΣC∞v
75 BH+ boron monohydride cation 2ΣC∞v
76 AlH aluminum monohydride 1ΣC∞v
77 AlH- aluminum monohydride anion 2ΠC∞v
78 AlH+ aluminum monohydride cation 2ΣC∞v
79 ScH Scandium monohydride 1ΣC∞v
80 ScH+ Scandium monohydride cation 2ΣC∞v
81 GaH Gallium monohydride 1ΣC∞v
82 GaH+ Gallium monohydride cation 2ΣC∞v
83 BH2 boron dihydride 2A1C2v
84 BH2- boron dihydride anion 3B1C2v
85 BH2- boron dihydride anion 1A1C2v
86 BH2+ Boron dihydride cation 1ΣgD∞h
87 AlH2 aluminum dihydride 2A1C2v
88 AlH2- aluminum dihydride anion 1A1C2v
89 AlH2+ aluminum dihydride cation 1ΣgD∞h
90 BH3 boron trihydride 1A1'D3h
91 BH3- boron trihydride anion 2A2"D3h
92 BH3+ boron trihydride cation 2E'D3h
93 BH3+ boron trihydride cation 2B2C2v
94 BH3+ boron trihydride cation  C2v
95 AlH3 aluminum trihydride 1A1'D3h
96 AlH3- aluminum trihydride anion 2A2"D3h
97 AlH3- aluminum trihydride anion  C3v
98 AlH3+ aluminum trihydride cation 2ED3h
99 AlH3+ aluminum trihydride cation 2A1C2v
100 ScH3 Scandium trihydride 1A1'D3h
101 ScH3 Scandium trihydride 1A1C3v
102 GaH3 Gallium trihydride 1A1'D3h
103 BH4 borohydride 2B2C2v
104 BH4- borohydride anion 1A1Td
105 C Carbon atom 3P0Kh
106 C Carbon atom 3P1Kh
107 C- Carbon atom anion 4SKh
108 C- Carbon atom anion 2DKh
109 C+ Carbon atom cation 2PKh
110 Si Silicon atom 3PKh
111 Si Silicon atom 1SKh
112 Si- Silicon atom anion 4SKh
113 Si+ Silicon atom cation 2PKh
114 Ti Titanium atom 3FKh
115 Ge Germanium atom 3PKh
116 Ge- Germanium anion 4SKh
117 Ge+ Germanium cation 2PKh
118 CH Methylidyne 2Π1/2C∞v
119 CH Methylidyne 4Σ-C∞v
120 CH- methylidyne anion 3ΣC∞v
121 CH+ Methylidyne cation 1ΣC∞v
122 SiH Silylidyne 2ΠC∞v
123 SiH- silicon monohydride anion 3ΣC∞v
124 SiH+ silicon monohydride cation 1ΣC∞v
125 GeH germylidene 2ΠC∞v
126 GeH+ Germaniun monohyrdide cation 1ΣC∞v
127 CH2 Methylene 3B1C2v
128 CH2 Methylene 3ΣGD∞h
129 CH2 Methylene 1A1C2v
130 CH2- methylene anion 2B1C2v
131 CH2+ methylene cation 2A1C2v
132 CH2+ methylene cation 2ΠD∞h
133 SiH2 silicon dihydride 1A1C2v
134 SiH2 silicon dihydride 3B1C2v
135 SiH2- silicon dihydride anion 2B1C2v
136 SiH2+ silicon dihydride cation 2A1C2v
137 GeH2 germylene 1A1C2v
138 GeH2- germylene anion 2B1C2v
139 CH3 Methyl radical 2A1D3h
140 CH3- methyl anion 1A1C3v
141 CH3+ methyl cation 1A1'D3h
142 SiH3 Silyl radical 2A1C3v
143 SiH3- Silyl anion 1A1C3v
144 SiH3+ Silyl cation 1A1'D3h
145 GeH3 Germyl radical 2A1C3v
146 GeH3+ germyl cation 1A1'D3h
147 CD4 methane-d4 1A1Td
148 CH2D2 methane-d2 1A1C2v
149 CH3D methane-d 1A1C3v
150 CH4 Methane 1A1Td
151 CH4- Methane anion 2A1Td
152 CH4- Methane anion 2A1C3v
153 CH4+ Methane cation 2B1C2v
154 CH4+ Methane cation 2T2Td
155 CH4+ Methane cation 2B2D2d
156 CHD3 methane-d3 1A1C3v
157 SiH2D2 silane-d2   
158 SiH4 Silane 1A1Td
159 GeH4 Germane 1A1Td
160 SiH5+ Silane, protonated   
161 N Nitrogen atom 4SKh
162 N- Nitrogen atom anion 3SKh
163 N+ Nitrogen atom cation 3PKh
164 P Phosphorus atom 4SKh
165 P- Phosphorus atom anion 3PKh
166 P+ Phosphorus atom cation 3PKh
167 V Vanadium atom 4FKh
168 V+ Vanadium atom cation 5DKh
169 As Arsenic atomic 4SKh
170 As- Arsenic anion 3PKh
171 As+ Arsenic cation 3PKh
172 NH Imidogen 3Σ-C∞v
173 NH Imidogen 1Σ+C∞v
174 NH- Imidogen anion 2ΠC∞v
175 NH+ imidogen cation 2ΠC∞v
176 PH phosphorus monohydride 3Σ-C∞v
177 PH phosphorus monohydride 1ΔC∞v
178 PH- phosphorus monohydride anion 2ΠC∞v
179 PH+ phosphorus monohydride cation 2ΠC∞v
180 AsH Arsenic monohydride 3ΣC∞v
181 AsH Arsenic monohydride 1ΣC∞v
182 AsH+ Arsenic monohydride cation 2ΠC∞v
183 ND2 Amidogen-d2 2B1C2v
184 NH2 Amino radical 2B1C2v
185 NH2- amino anion 1A1C2v
186 NH2+ Amino cation 3B1C2v
187 NH2+ Amino cation 1A1C2v
188 PH2 Phosphino radical 2B1C2v
189 PH2- Phosphino anion 1A1C2v
190 PH2+ Phosphino cation 1A1C2v
191 AsH2 Arsenic dihydride 2A1C2v
192 AsH2+ Arsenic dihydride cation 1A1C2v
193 ND3 Ammonia-d3 1A1C3v
194 NH3 Ammonia 1A1C3v
195 NH3- Ammonia anion 2A1C3v
196 NH3+ ammonia cation 2A2"D3h
197 PH3 Phosphine 1A1C3v
198 PH3+ Phosphine cation 2A1C3v
199 AsH3 Arsine 1A1C3v
200 AsH3+ Arsine cation 2A1C3v
201 AsH4+ Arsonium   
202 NH4 Ammonium radical   
203 NH4+ ammonium cation 1A1Td
204 PH4 Phosphoranyl radical   
205 PH4+ phosphonium cation   
206 O Oxygen atom 3SKh
207 O- Oxygen atom anion 2PKh
208 O+ Oxygen atom cation 4SKh
209 S Sulfur atom 3PKh
210 S Sulfur atom   
211 S- Sulfur atom anion 2PKh
212 S+ Sulfur atom cation 4SKh
213 Se Selenium atom 3PKh
214 Se- Selenium atom anion 2PKh
215 Se+ Selenium atom cation 4SKh
216 DO Hydroxyl-d 2ΠC∞v
217 OH Hydroxyl radical 2ΠC∞v
218 OH- hydroxide anion 1ΣC∞v
219 OH+ hydoxyl cation 3ΣC∞v
220 OH+ hydoxyl cation 1ΣC∞v
221 DS Mercapto-d 2ΠC∞v
222 HS Mercapto radical 2ΠC∞v
223 HS- mercapto anion 1ΣC∞v
224 HS+ sulfur monohydride cation 3ΣC∞v
225 CrH Chromium hydride 6ΣC∞v
226 CrH+ Chromium hydride cation 5ΣC∞v
227 HSe Selenium monohydride 2ΠC∞v
228 HSe- selenium monohydride anion 1ΣC∞v
229 HSe+ selenium monohydride cation 3ΣC∞v
230 HSe+ selenium monohydride cation 1ΣC∞v
231 D2O Deuterium oxide 1A1C2v
232 H2O Water 1A1C2v
233 H2O- water anion 2A1C2v
234 H2O- water anion 2A'Cs
235 H2O+ water cation 2B1C2v
236 HDO Water-d1 1A1C2v
237 D2S Hydrogen sulfide-d2 1A1C2v
238 H2S Hydrogen sulfide 1A1C2v
239 H2S- Hydrogen sulfide anion 2A'Cs
240 H2S+ Hydrogen sulfide cation 2B1C2v
241 H2Se Hydrogen selenide 1A1C2v
242 H2Se+ Hydrogen selenide cation 2B1C2v
243 H3O+ hydronium cation 1A1C3v
244 H3S+ Sulfonium cation 1A1C3v
245 H3Se+ Hydrogen Selenide, protonated 1A1C3v
246 F Fluorine atom 2PKh
247 F- Fluorine atom anion 1SKh
248 F+ Fluorine atom cation 3SKh
249 F+ Fluorine atom cation 1DKh
250 Cl Chlorine atom 2PKh
251 Cl- Chlorine atom anion 1SKh
252 Cl+ Chlorine atom cation 3PKh
253 Cl+ Chlorine atom cation 1DKh
254 Br Bromine atom 2PKh
255 Br- Bromine atom anion 1SKh
256 Br+ Bromine atom cation 3PKh
257 DF Hydrofluoric acid-d 1ΣC∞v
258 HF Hydrogen fluoride 1ΣC∞v
259 HF- hydrogen fluoride anion 2ΣC∞v
260 HF+ hydrogen fluoride cation 2ΠC∞v
261 DCl Hydrochloric acid-d 1ΣC∞v
262 HCl Hydrogen chloride 1ΣC∞v
263 HCl- hydrogen chloride anion 2ΣC∞v
264 HCl+ hydrogen chloride cation 2ΠC∞v
265 HBr hydrogen bromide 1ΣC∞v
266 HBr- hydrogen bromide anion 2ΣC∞v
267 HBr+ hydrogen bromide cation 2ΠC∞v
268 H2Cl+ dihydrogen monochloride cation 1A1C2v
269 H2Br+ protonated hydrogen bromide 2A1C2v
270 Ne Neon atom 1SKh
271 Ne Neon atom   
272 Ne- Neon atom anion 2SKh
273 Ne+ Neon atom cation 2PKh
274 Ar Argon atom 1SKh
275 Ar- Argon atom anion 2SKh
276 Ar+ Argon atom cation 2PKh
277 Kr Krypton atom 1SKh
278 Kr+ Krypton cation 2PKh
279 HeLi+ Helium Lithium cation   
280 NeH+ neon hydrogen cation 1ΣC∞v
281 ArH+ Argon hydride cation 1ΣC∞v
282 KrH+ Protonated Krypton 1ΣC∞v
283 H2Ar H2 Ar dimer 1ΣC∞v
284 Li2 Lithium diatomic 1ΣgD∞v
285 Li2- lithium diatomic anion 2ΣuD∞h
286 Li2+ lithium diatomic cation 2ΣgD∞h
287 NaLi lithium sodium 1ΣC∞v
288 NaLi- lithium sodium anion 2ΣC∞v
289 NaLi+ lithium sodium cation 2ΣC∞v
290 LiK Lithium Potassium 1ΣC∞v
291 Na2 Sodium diatomic 1ΣgD∞h
292 Na2- sodium diatomic anion 2ΣuD∞h
293 Na2+ sodium diatomic cation 2ΣgD∞h
294 NaK Sodium Potassium 1ΣC∞v
295 NaK+ Sodium Potassium diatomic cation 1
296 K2 Potassium diatomic 1ΣgD∞h
297 LiBe Lithium Beryllium 2ΣC∞v
298 LiMg Lithium magnesium 2ΣC∞v
299 NaBe Sodium Beryllium 2ΣC∞v
300 NaMg Sodium Magnesium 2ΣC∞v
301 Be2 Beryllium diatomic 1ΣgD∞h
302 Be2 Beryllium diatomic 3ΠgD∞h
303 Be2- Beryllium diatomic anion 2ΠuD∞h
304 Be2+ Beryllium diatomic cation 2ΣuD∞h
305 BeMg Beryllium Magnesium 1ΣC∞v
306 Mg2 Magnesium diatomic 1ΣgD∞h
307 Mg2- magnesium diatomic anion 2ΠUD∞h
308 Mg2+ magnesium diatomic cation 2ΣuD∞h
309 Ca2 Calcium diatomic 1ΣGD∞h
310 LiB Lithium boride 3ΠC∞v
311 LiAl Lithium Aluminum   
312 NaAl Sodium aluminum 1ΣC∞v
313 BeB Beryllium monoboride 2ΠC∞v
314 B2 Boron diatomic 3ΣgD∞h
315 B2 Boron diatomic 1ΣgD∞h
316 B2 Boron diatomic 5ΣuD∞h
317 B2- Boron diatomic anion 4ΣgD∞h
318 B2+ Boron diatomic cation 2ΠD∞h
319 BAl Boron Aluminum 3ΣC∞v
320 Al2 Aluminum diatomic 3ΣgD∞h
321 Al2 Aluminum diatomic 1ΣgD∞h
322 Al2- aluminum diatomic anion 4ΣgD∞h
323 Al2+ aluminum diatomic cation 2ΣgD∞h
324 BGa Boron Gallium 3ΣC∞v
325 AlGa Aluminum Gallium 3ΣC∞v
326 AlGa Aluminum Gallium 1ΣC∞v
327 Ga2 Gallium diatomic 3Piu 
328 HBBH Diborane(2) 3ΣGD∞h
329 LiBH4 Lithium borohydride 1A1C3v
330 B2H4 Diborane(4) D2d 1A1D2d
331 HBHHBH Diborane(4) C2V 1A1C2v
332 B2H6 Diborane 1AgD2h
333 B2H6+ Diborane cation   
334 Al2H6 dialane 1AGD2h
335 Ga2H6 digallane 1AGD2h
336 LiC Lithium Carbide 4ΣC∞v
337 BeC Beryllium Carbide 3Σ-C∞v
338 BeC Beryllium Carbide   
339 CaC Calcium monocarbide   
340 BC boron monocarbide 4Σ-C∞v
341 BC boron monocarbide 2ΠC∞v
342 BC- boron monocarbide anion 3ΠuC∞v
343 BC- boron monocarbide anion 1Σg+C∞v
344 BC+ boron monocarbide cation 3ΣC∞v
345 BC+ boron monocarbide cation 1ΣC∞v
346 AlC Aluminum carbide 4ΣC∞v
347 BSi Boron silicide 4ΣC∞v
348 BSi Boron silicide 2ΣC∞v
349 C2 Carbon diatomic 1Σg+D∞h
350 C2 Carbon diatomic 3ΠuD∞h
351 C2- carbon diatomic anion 2ΣgD∞h
352 C2+ carbon diatomic cation 4ΣgD∞h
353 C2+ carbon diatomic cation 2ΠD∞h
354 SiC silicon monocarbide 3ΣC∞v
355 SiC silicon monocarbide 1ΣC∞v
356 SiC- silicon monocarbide anion 2ΣgC∞v
357 SiC+ silicon monocarbide cation 2ΠC∞v
358 Si2 Silicon diatomic 3ΣgD∞h
359 Si2 Silicon diatomic 1ΣgD∞h
360 Si2- silcon diatomic anion 2ΣgD∞h
361 Si2+ silcon diatomic cation 2ΠD∞h
362 GeC Germanium monocarbide 1ΣC∞v
363 GeC Germanium monocarbide   
364 SiGe Silicon Germanium   
365 Ge2 Germanium diatomic 3ΣgD∞h
366 Ge2 Germanium diatomic 1ΣGD∞h
367 C2H Ethynyl radical 2ΣC∞v
368 C2H Ethynyl radical   
369 C2H- Ethynyl anion 1ΣC∞v
370 C2H+ Ethynyl cation 3ΠC∞v
371 C2H+ Ethynyl cation 1ΣC∞v
372 ZnCH2 Zinc methylene 3B1C2v
373 ZnCH2 Zinc methylene 1A1C2v
374 ZnCH2 Zinc methylene 1A'Cs
375 C2H2 Acetylene 1ΣgD∞h
376 C2H2+ acetylene cation 2ΠuD∞h
377 C2H2+ acetylene cation   
378 CCH2 vinylidene 1A1C2v
379 CCH2 vinylidene 3B2C2v
380 H2CC- vinylidene anion   
381 HCCH- acetylene anion   
382 HCCH- acetylene anion   
383 Si2H2 disilyne   
384 Si2H2 disilyne   
385 Si2H2 disilyne   
386 Si2H2 disilyne   
387 CH3Li methyl lithium 1A1C3v
388 ZnCH3 Zinc monomethyl 2A1C3v
389 CH2BH methyleneborane 1A1C2v
390 C2H3 vinyl 2A'Cs
391 C2H3- vinyl anion 1A'Cs
392 C2H3+ vinyl cation 1A1C2V bridging H
393 C2H3+ vinyl cation 1A1C2V HCCH2
394 C2H4 Ethylene 1AgD2h
395 C2H4- Ethylene anion 2B2gD2h
396 C2H4- Ethylene anion 2AgC2h
397 C2H4+ Ethylene cation 2B3uD2h
398 C2H4+ Ethylene cation 2B3D2
399 CH3CH methylmethylene 3A"Cs
400 CH2SiH2 silaethylene 1A1C2v
401 Si2H4 Disilene   
402 Si2H4 Disilene   
403 Si2H4 Disilene   
404 CH3BH2 methylborane 1A'Cs
405 C2H5 Ethyl radical 2A'Cs
406 C2H5- Ethyl anion 1A'Cs
407 C2H5+ Ethyl cation 1A1C2v
408 C2H6 Ethane 1A1gD3d
409 C2H6 Ethane 1A1'D3h
410 C2H6+ ethane cation 2BgC2h
411 C2H6+ ethane cation 2AgCi
412 CH3SiH3 methyl silane 1A1C3
413 Si2H6 disilane 1EuD3d
414 GeH3CH3 methyl germane 1A1C3v
415 C2H7+ Ethane, protonated 1AC2
416 LiN Lithium Nitride 3ΣC∞v
417 LiN Lithium Nitride 1ΣC∞v
418 LiN+ Lithium Nitride cation 4ΣC∞v
419 LiP Lithium monophosphide   
420 LiP Lithium monophosphide   
421 BeN Beryllium mononitride 4ΣC∞v
422 BeN Beryllium mononitride 2ΠC∞v
423 BeN- Beryllium mononitride anion 1ΣC∞v
424 BeN+ Beryllium mononitride cation 3ΣC∞v
425 BeN+ Beryllium mononitride cation 1ΣC∞v
426 MgN Magnesium Nitride   
427 MgN Magnesium Nitride   
428 BN- boron nitride anion 2ΣC∞v
429 AlN- aluminum mononitride anion 2ΣC∞v
430 AlN+ aluminum mononitride cation 2ΠC∞v
431 BP Boron monophosphide 3ΠC∞v
432 BP Boron monophosphide 1ΣC∞v
433 AlP Aluminum monophosphide 3ΣC∞v
434 AlP Aluminum monophosphide 3ΠC∞v
435 AlP Aluminum monophosphide 1ΣC∞v
436 GaN Gallium mononitride 3ΠC∞v
437 GaN Gallium mononitride 1ΣC∞v
438 GaP Gallium monophosphide 3ΣC∞v
439 GaP Gallium monophosphide 1ΣC∞v
440 GaAs Gallium arsenide 3Π 
441 GaAs Gallium arsenide 1Σ 
442 BN boron nitride 3ΠC∞v
443 BN boron nitride 1ΣC∞v
444 BN+ boron nitride cation 2ΠC∞v
445 AlN Aluminum nitride 3ΠiC∞v
446 AlN Aluminum nitride 1ΣC∞v
447 CN Cyano radical 2ΣC∞v
448 CN- cyanide anion 1ΣC∞v
449 CN+ Cyano cation 1ΣC∞v
450 CP Carbon monophosphide 2ΣC∞v
451 CP- carbon monophosphide anion 1ΣC∞v
452 CP+ carbon monophosphide cation 3ΣC∞v
453 CP+ carbon monophosphide cation 1ΣC∞v
454 SiN Silicon nitride 2ΣC∞v
455 SiN- silicon mononitride anion 1ΣC∞v
456 SiN+ silicon mononitride cation 3ΠC∞v
457 SiP Silicon monophosphide 2ΠC∞v
458 SiP- Silicon monophosphide anion 1ΣC∞v
459 SiP+ Silicon monophosphide cation 3ΣC∞v
460 SiP+ Silicon monophosphide cation 1ΣC∞v
461 N2 Nitrogen diatomic 1ΣgD∞h
462 N2 Nitrogen diatomic   
463 N2- nitrogen diatomic anion 2ΠgD∞h
464 N2+ diatomic nitrogen cation 2ΣgD∞h
465 PN Phosphorus mononitride 1ΣC∞v
466 PN- phosphorus nitride anion 2ΠC∞v
467 PN+ phosphorus nitride cation 2ΠC∞v
468 P2 Phosphorus diatomic 1ΣgD∞h
469 P2- phosphorus diatomic anion 2ΠgD∞h
470 P2+ phosphorus diatomic cation 2ΠUD∞h
471 AsN Arsenic mononitride 1ΣC∞v
472 AsP Arsenic monophosphide 1ΣC∞v
473 As2 Arsenic diatomic 1ΣgD∞h
474 HNC hydrogen isocyanide 1ΣC∞v
475 HCN Hydrogen cyanide 1ΣC∞v
476 HCN- Hydrogen cyanide anion 2A'Cs
477 HCN+ hydrogen cyanide cation 2ΠC∞v
478 HNC+ hydrogen isocyanide cation   
479 HCP Phosphaethyne 1ΣC∞v
480 HCP+ Phosphaethyne cation   
481 NNH Dinitrogen monohydride 2A'Cs
482 NNH+ Dinitrogen monohydride cation 1ΣC∞v
483 HPO Hydrogen phosphorus oxide 1A'Cs
484 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
485 LiNH2 lithium amide   
486 HBNH Boranimine 1ΣC∞v
487 CNH2 Aminomethylidyne radical 2B2C2v
488 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
489 H2CN Dihydrogen cyanide radical 2B2C2v
490 H2CN+ hydrocyanonium cation 1A1C2v
491 HCNH methyleneazane 2A'CS cis
492 HCNH methyleneazane 2A'CS trans
493 HCNH+ N-protonated HCN 1ΣC∞v
494 H2NN Isodiazene   
495 N2H2 (E)-diazene 1AgC2h
496 N2H2 (Z)-Diazene 1A1C2v
497 N2H2+ trans-diazene cation 2AGC2h
498 CH2NH Methanimine 1A'Cs
499 CH2NH+ Methanimine cation   
500 CHNH2 aminomethylene   
501 CHNH2+ Aminocarbene cation   
502 CH2PH Phosphaethene 1A'Cs
503 BH2NH2 Boranamine   
504 CH2NH2+ methyleneamine cation 1A1C2v
505 N2H4 Hydrazine 1AC2
506 N2H4+ hydrazine cation 2AGC2h
507 P2H4 Diphosphine 1AC2
508 CH3NH2 methyl amine 1A'Cs
509 CH3NH2+ methyl amine cation 2A'Cs
510 CH3PH2 Methyl phosphine 1A'Cs
511 SiH3NH2 Silane, amino   
512 N2H5+ protonated hydrazine 1A'Cs
513 BH3PH3 borane phosphine   
514 BH3NH3 borane ammonia 1A1C3v
515 CH3NH3 methyl ammonium radical 2A1C3v
516 CH3NH3+ protonated methylamine 1A1C3v
517 CH3PH3+ methyl phosphine, protonated 1A1C3v
518 NH3NH3 Ammonia Dimer 1AgC2h
519 NH3NH3 Ammonia Dimer 1A'Cs
520 N2H7+ ammonia ammonium dimer   
521 LiO lithium oxide 2ΣC∞v
522 LiO- lithium oxide anion 1ΣC∞v
523 LiO- lithium oxide anion 3ΣC∞v
524 LiO+ lithium oxide cation 1ΣC∞v
525 LiS Lithium monosulfide 2ΠC∞v
526 LiS+ Lithium sulfide cation 3ΣC∞v
527 NaO sodium monoxide 2ΣC∞v
528 NaO- sodium oxide anion 1ΣC∞v
529 NaS Sodium sulfide 2ΠC∞v
530 CuO Copper Monoxide 2ΠC∞v
531 LiSe Lithium monoselenide   
532 BeO beryllium oxide 1ΣC∞v
533 BeO- Beryllium monoxide anion 2ΣC∞v
534 BeO+ Beryllium monoxide cation 2ΠC∞v
535 BeS beryllium sulfide 1ΣC∞v
536 MgO magnesium oxide 1Σ+C∞v
537 MgO- magnesium oxide anion 2ΣC∞v
538 MgO+ magnesium oxide cation 2ΠC∞v
539 CaO Calcium monoxide 1ΣC∞v
540 MgS magnesium sulfide 1ΣC∞v
541 MgS- magnesium sulfide anion 2ΣC∞v
542 MgS+ magnesium sulfide cation 2ΠC∞v
543 CaS Calcium sulfide 1ΣC∞v
544 ZnO zinc monoxide 1ΣC∞v
545 ZnS Zinc sulfide 1Σ+C∞v
546 BeS- Beryllium monosulfide anion 2ΣC∞v
547 BeS+ Beryllium monosulfide cation 2ΠC∞v
548 BO boron monoxide 2ΣC∞v
549 BO- boron monoxide anion 1ΣC∞v
550 AlO Aluminum monoxide 2ΣC∞v
551 AlO- Aluminum monoxide anion 1ΣC∞v
552 AlO+ aluminum monoxide cation 1ΣC∞v
553 BS boron sulfide 2ΣC∞v
554 BS- boron monosulfide anion 1ΣC∞v
555 BS+ boron monosulfide cation 1ΣC∞v
556 AlS Aluminum sulfide 2ΣC∞v
557 AlS- aluminum monosulfide anion 1ΣC∞v
558 AlS+ aluminum monosulfide cation 1ΣC∞v
559 ScO Scandium monoxide 2ΣC∞v
560 GaO Gallium monoxide 2ΣC∞v
561 GaS Gallium monosulfide   
562 BO+ boron monoxide cation 1ΣC∞v
563 CO Carbon monoxide 1ΣC∞v
564 CO Carbon monoxide 3ΠC∞v
565 CO- carbon monoxide anion 2ΠC∞v
566 CO+ carbon monoxide cation 2ΣC∞v
567 CS carbon monosulfide 1ΣC∞v
568 CS- carbon monosulfide anion 2ΠC∞v
569 CS+ carbon monosulfide cation 2ΣC∞v
570 SiO Silicon monoxide 1ΣC∞v
571 SiO- silicon monoxide anion 2ΠC∞v
572 SiO+ silicon monoxide cation 2ΣC∞v
573 SiS silicon monosulfide 1ΣC∞v
574 SiS- silicon monosulfide anion 2ΠC∞v
575 SiS+ silicon monosulfide cation 2ΣC∞v
576 TiO Titanium monoxide 3ΔC∞v
577 CSe Carbon monoselenide 1ΣC∞v
578 CSe- Carbon monoselenide anion 2ΠC∞v
579 CSe+ Carbon monoselenide cation 2ΣC∞v
580 GeO Germanium monoxide 1ΣC∞v
581 GeO+ Germanium monoxide cation 2ΣC∞v
582 GeS Germanium monosulfide 1ΣC∞v
583 SiSe Silicon Monoselenide   
584 SiSe+ Silicon Monoselenide cation   
585 GeSe Germanium monoselenide   
586 NO Nitric oxide 2ΠC∞v
587 NO- nitric oxide anion 3ΣC∞v
588 NO- nitric oxide anion 1ΔC∞v
589 NO+ nitric oxide cation 1ΣC∞v
590 NS Mononitrogen monosulfide 2ΠC∞v
591 NS- nitrogen sulfide anion 3ΣC∞v
592 NS- nitrogen sulfide anion 1ΣC∞v
593 NS+ nitrogen sulfide cation 1ΣC∞v
594 PO Phosphorus monoxide 2ΠC∞v
595 PO- phosphorus monoxide anion 3ΣC∞v
596 PO+ phosphorus monoxide cation 1ΣC∞v
597 PS phosphorus sulfide 2ΣC∞v
598 PS- phosphorus monosulfide anion 3ΣC∞v
599 PS- phosphorus monosulfide anion 1ΣC∞v
600 PS+ phosphorus monosulfide cation 1ΣC∞v
601 VO Vanadium monoxide 4Σ- 
602 AsO Arsenic monoxide 2ΠC∞v
603 NSe Nitrogen monoselenide 2ΠC∞v
604 AsS Arsenic monosulfide 2ΠC∞v
605 PSe Phosphorus monoselenide 2ΠC∞v
606 AsSe Arsenic monoselenide 2ΠC∞v
607 O2 Oxygen diatomic 3ΣgD∞h
608 O2 Oxygen diatomic 1ΔgD∞h
609 O2- oxygen diatomic anion 2ΠD∞h
610 O2-- dioxygen dianion   
611 O2+ diatomic oxygen cation 2ΠgD∞h
612 SO Sulfur monoxide 3ΣC∞v
613 SO Sulfur monoxide 1ΣC∞v
614 SO- sulfur monoxide anion 2ΠC∞v
615 SO+ sulfur monoxide cation 2ΠC∞v
616 S2 Sulfur diatomic 3ΣgD∞h
617 S2 Sulfur diatomic 1ΣD∞h
618 S2- sulfur diatomic anion 2ΠD∞h
619 S2+ sulfur diatomic cation 2ΠD∞h
620 SeO Selenium monoxide 3ΣC∞v
621 SeO Selenium monoxide 1?C∞v
622 SeO- selenium monoxide anion 2ΠC∞v
623 SeO+ selenium monoxide cation 2ΠC∞v
624 SeS Selenium monosulfide 3ΣC∞v
625 SeS- selenium monosulfide anion 2ΠC∞v
626 SeS+ selenium monosulfide cation 2ΠC∞v
627 Se2 Selenium diatomic 3ΣgD∞h
628 Se2 Selenium diatomic 1Σg+D∞h
629 Se2- selenium diatomic anion 2ΠD∞h
630 Se2+ selenium diatomic cation 2ΠgD∞h
631 LiOH lithium hydroxide 1ΣC∞v
632 NaOH sodium hydroxide 1ΣC∞v
633 KOH Potassium hydroxide 1ΣC∞v
634 BeOH beryllium monohydroxide 2A'Cs
635 BeOH beryllium monohydroxide 2ΣC∞v
636 MgOH magnesium hydroxide 2A'Cs
637 HBO Boron hydride oxide 1ΣC∞v
638 HBS hydrogen boron sulfide 1ΣC∞v
639 COH Hydroxymethylidyne   
640 COH+ Carbon Monoxide, protonated 1ΣC∞v
641 HCO Formyl radical 2A'Cs
642 HCO- formyl anion 1A'Cs
643 HCO+ Formyl cation 1ΣC∞v
644 HCS Thioformyl radical 2A'Cs
645 HCS- Thioformyl anion 1A'Cs
646 HCS+ Thioformyl cation 1ΣC∞v
647 HNO Nitrosyl hydride 1A'Cs
648 HNO- Nitrosyl hydride anion 2A"Cs
649 HNO+ Nitrosyl hydride cation 2A'Cs
650 NOH Hydroxyimidogen 3A"Cs
651 NOH+ O-protonated nitric oxide 2A'Cs
652 HNS Sulfur imide 1A'Cs
653 HNS- Sulfur imide anion 2ACs
654 HO2 Hydroperoxy radical 2A"Cs
655 HO2- Hydroperoxy anion 1A'Cs
656 HO2+ Hydroperoxy cation 3A"Cs
657 HO2+ Hydroperoxy cation 1A'Cs
658 HSO+ Sulfur Monoxide, S-protonated   
659 SOH Sulfur Hydroxide   
660 SOH+ Sulfur Monoxide, protonated   
661 HS2 Thiosulfeno radical 2A"Cs
662 H2CO Formaldehyde 1A1C2v
663 H2CO- formaldehyde anion 2A'Cs
664 H2CO- formaldehyde anion   
665 H2CO+ formaldehyde cation 2B2C2v
666 HOCH hydroxycarbene 1A'CS trans
667 HOCH hydroxycarbene 1A'CS cis
668 H2CS Thioformaldehyde 1A1C2v
669 H2CS- thioformaldehyde anion   
670 H2CS- thioformaldehyde anion   
671 H2CS+ thioformaldehyde cation 2B2C2v
672 H2CSe Selenoformaldehyde   
673 H2NO nitroxide 2B1C2v
674 H2NO nitroxide 2A'Cs
675 H2O2 Hydrogen peroxide 1AC2
676 H2O2 Hydrogen peroxide 1AgC2h
677 H2O2+ Hydrogen peroxide cation 2BgC2h
678 H2O2+ Hydrogen peroxide cation 2A1C2v
679 H2OO water oxide   
680 HOSH hydrogen thioperoxide   
681 H2S2 Disulfane 1AC2
682 H2S2+ hydrogen disulfide cation 2BgC2h
683 H2Se2 hydrogen diselenide   
684 CH2OH Hydroxymethyl radical 2AC1
685 CH2OH+ hydroxymethyl cation 1A'Cs
686 CH3O Methoxy radical 2A'C1
687 CH3O- methoxy anion 1A1C3v
688 CH3O+ Methoxy cation 3A1C3v
689 CH3S thiomethoxy 2A'C3v
690 H2CSH+ Thioformaldehyde, protonated 1A'Cs
691 NH2OH hydroxylamine 1A'Cs
692 NH2OH+ Hydroxylamine cation   
693 NH3O Ammonia Oxide 1A1C3v
694 H2POH Phosphinous acid 1A1'CS trans
695 H2POH Phosphinous acid 1A1'CS cis
696 H3PO Phosphine oxide 1A1C3v
697 NH2SH Thiohydroxylamine   
698 NH2SH Thiohydroxylamine   
699 NH3S sulfidoazane   
700 H3O2+ hydrogen peroxide, protonated 1A'Cs
701 CH3OH Methyl alcohol 1A'Cs
702 CH3OH- Methyl alcohol anion 2A'Cs
703 CH3OH- Methyl alcohol anion 2A'CS eclipsed
704 CH3OH+ Methyl alcohol cation 2A"Cs
705 CH3OH+ Methyl alcohol cation 2AC1
706 CH3SH Methanethiol 1A'Cs
707 CH3SH+ Methanethiol cation 2A"Cs
708 SiH3OH silanol   
709 NH2OH2+ protonated hydroxylamine   
710 NH3OH+ N-protonated hydroxylamine   
711 H2OH2O water dimer 1A'Cs
712 CH3OH2+ Methanol, protonated 1A'Cs
713 CH3SH2+ protonated methylsulfide 1A'Cs
714 H5O2+ Dihydroxonium ion 1AC2
715 LiF lithium fluoride 1ΣC∞v
716 LiCl lithium chloride 1ΣC∞v
717 LiCl- lithium chloride anion 2ΣC∞v
718 NaF sodium fluoride 1ΣC∞v
719 NaF- sodium fluoride anion 2ΣC∞v
720 NaF+ sodium fluoride cation 2ΣC∞v
721 KF Potassium Fluoride 1ΣC∞v
722 NaCl Sodium Chloride 1ΣC∞v
723 NaCl- sodium chloride anion 2ΣC∞v
724 NaCl+ sodium chloride cation 2ΠC∞v
725 KCl Potassium Chloride 1ΣC∞v
726 CuF Copper monofluoride 1ΣC∞v
727 LiBr Lithium Bromide 1ΣC∞v
728 LiBr- lithium bromide anion 2ΣC∞v
729 LiBr+ lithium bromide cation 2ΠC∞v
730 CuCl Copper monochloride 1ΣC∞v
731 NaBr Sodium Bromide 1ΣC∞v
732 NaBr- sodium bromide anion 2ΣC∞v
733 NaBr+ sodium bromide cation 2ΠC∞v
734 KBr Potassium Bromide 1ΣC∞v
735 LiF- lithium fluoride anion 2ΣC∞v
736 LiF+ lithium fluoride cation 2ΠC∞v
737 BeF Beryllium monofluoride 2ΣC∞v
738 BeF- Beryllium monofluoride anion 1ΣC∞v
739 BeCl beryllium monochloride 2ΣC∞v
740 MgF Magnesium monofluoride 2ΣC∞v
741 MgF- magnesium fluoride anion 1ΣC∞v
742 MgF+ magnesium fluoride cation 1ΣC∞v
743 CaF Calcium monofluoride 2ΣC∞v
744 MgCl magnesium monochloride 2ΣC∞v
745 MgCl- magnesium monochloride anion 1ΣC∞v
746 MgCl+ magnesium monochloride cation 1ΣC∞v
747 CaCl calcium monochloride 2ΣC∞v
748 TiCl Titanium Monochloride 4ΣC∞v
749 ZnF Zinc monofluoride 2ΣC∞v
750 ZnCl Zinc monochloride 2ΣC∞v
751 CaBr Calcium monobromide   
752 BeCl- beryllium monochloride anion 1ΣC∞v
753 BeCl+ beryllium monochloride cation 1ΣC∞v
754 BF Boron monofluoride 1ΣC∞v
755 BF- Boron monofluoride anion 2ΠC∞v
756 BF+ Boron monofluoride cation 2ΣC∞v
757 AlF Aluminum monofluoride 1Σ+C∞v
758 AlF- Aluminum monofluoride anion 2ΠC∞v
759 AlF+ Aluminum monofluoride cation 2ΣC∞v
760 BCl boron monochloride 1ΣC∞v
761 BCl- boron monochloride anion 2ΠC∞v
762 BCl+ boron monochloride cation 2ΣC∞v
763 AlCl Aluminum monochloride 1ΣC∞v
764 AlCl- aluminum monochloride anion 2ΠC∞v
765 AlCl+ aluminum monochloride cation 2ΣC∞v
766 ScF Scandium monofluoride 1ΣC∞v
767 BBr Boron monobromide 1ΣC∞v
768 GaF Gallium monofluoride 1ΣC∞v
769 GaF+ Gallium monofluoride cation 2ΣC∞v
770 AlBr Aluminum monobromide   
771 GaCl Gallium monochloride 1ΣGC∞v
772 GaCl+ Gallium monochloride cation 2ΣC∞v
773 GaBr Gallium monobromide   
774 CF Fluoromethylidyne 2ΠC∞v
775 CF- carbon monofluoride anion 3ΣC∞v
776 CF- carbon monofluoride anion 1ΣC∞v
777 CF+ carbon monofluoride cation 1ΣC∞v
778 CCl carbon monochloride 2ΠC∞v
779 CCl- carbon monochloride anion 3ΣC∞v
780 CCl+ carbon monochloride cation 1ΣC∞v
781 SiF silicon monofluoride 2ΠC∞v
782 SiF- silicon monofluoride anion 3ΣC∞v
783 SiF+ silicon monofluoride cation 1ΣC∞v
784 SiCl Clorosilylidyne 2ΠC∞v
785 SiCl- silicon monochloride anion 3ΣC∞v
786 SiCl+ silicon monochloride cation 1ΣC∞v
787 CBr Carbon monobromide 2ΠC∞v
788 GeF Germanium monofluoride 2ΠC∞v
789 GeF+ Germanium monofluoride cation 1ΣC∞v
790 GeCl Germanium monochloride 2ΠC∞v
791 GeCl+ Germanium monochloride cation   
792 SiBr Silicon monobromide 2ΠC∞v
793 SiBr+ Silicon monobromide cation   
794 NF nitrogen fluoride 3ΣC∞v
795 NF nitrogen fluoride 1ΣC∞v
796 NF- nitrogen monofluorine anion 2ΠC∞v
797 NF+ nitrogen monofluoirde cation 2ΠC∞v
798 NCl nitrogen monochloride 3ΣC∞v
799 NCl nitrogen monochloride 1ΣC∞v
800 NCl- nitrogen monochloride anion 2ΠC∞v
801 NCl+ nitrogen monochloride cation 2ΠC∞v
802 PF phosphorus monofluoride 3ΣC∞v
803 PF phosphorus monofluoride 1ΔC∞v
804 PF- phosphorus monofluoride anion 2ΠC∞v
805 PF+ phosphorus monofluoride cation 2ΠC∞v
806 PCl phosphorus chloride 3ΣC∞v
807 PCl phosphorus chloride 1ΣC∞v
808 PCl- phosphorus monochloride anion 2ΠC∞v
809 PCl+ phosphorus monochloride cation 2ΠC∞v
810 AsF Arsenic monofluoride 3ΣC∞v
811 AsF Arsenic monofluoride 1ΔC∞v
812 NBr nitrogen monobromide 3Σ-C∞v
813 AsCl Arsenic monochloride 3ΣC∞v
814 PBr Phosphorus monobromide   
815 FO Oxygen monofluoride 2ΠC∞v
816 FO- flourine oxide anion 1ΣC∞v
817 FO+ fluorine monoxide cation 3ΣC∞v
818 ClO Monochlorine monoxide 2ΠC∞v
819 ClO- chlorine monoxide anion 1ΣC∞v
820 ClO+ chlorine monoxide cation 3ΣC∞v
821 ClO+ chlorine monoxide cation 1ΣC∞v
822 SF Monosulfur monofluoride 2ΠC∞v
823 SF- sulfur monofluoride anion 1ΣC∞v
824 SF+ sulfur monofluoride cation 3ΣC∞v
825 SF+ sulfur monofluoride cation 1ΣC∞v
826 SCl sulfur monochloride 2ΠC∞v
827 SCl- sulfur monochloride anion 1ΣC∞v
828 SCl+ sulfur monochloride cation 3ΣgC∞v
829 SCl+ sulfur monochloride cation 1ΣC∞v
830 BrO Bromine monoxide 2ΠC∞v
831 BrO- Bromine monoxide anion 1ΣC∞v
832 BrO+ Bromine monoxide cation   
833 SeF Selenium monofluoride 2ΠC∞v
834 SBr Sulfur monobromide radical   
835 SBr+ Sulfur monobromide cation   
836 SeCl Selenium monochloride 2ΠC∞v
837 SeBr Selenium monobromide   
838 BrCl Bromine monochloride 1ΣC∞v
839 F2 Fluorine diatomic 1ΣgD∞h
840 F2- flourine diatomic anion 2ΣuD∞h
841 F2+ flourine diatomic cation 2ΠgD∞h
842 ClF Chlorine monofluoride 1Σ+C∞v
843 ClF- clorine monofluoride anion 2ΣC∞v
844 ClF+ clorine monofluoride cation 2ΠC∞v
845 Cl2 Chlorine diatomic 1ΣgD∞h
846 Cl2- chlorine diatomic anion 2ΣuD∞h
847 Cl2+ chlorine diatomic cation 2ΠgD∞h
848 BrF Bromine monofluoride 1ΣC∞v
849 BrF- bromine fluoride anion 2ΣC∞v
850 BrF+ bromine fluoride cation 2ΠC∞v
851 BrCl- bromine chloride anion 2ΣC∞v
852 BrCl+ bromine chloride cation 2ΠC∞v
853 Br2 Bromine diatomic 1ΣgD∞h
854 Br2- bromine diatomic anion 2ΣuD∞h
855 Br2+ bromine diatomic cation 2ΠgD∞h
856 HCF Fluoromethylene 1A'Cs
857 HCF Fluoromethylene 3A"Cs
858 HCCl Chloromethylene 1A'Cs
859 HCCl Chloromethylene 3A"Cs
860 HSiF fluorosilylene   
861 HSiCl Chlorosilylene   
862 HSiBr monobromosilylene   
863 CHBr bromomethylene 1A'Cs
864 CHBr bromomethylene 3A"Cs
865 HOF Hypofluorous acid 1A'Cs
866 DOCl Hypochlorous acid-d 1A'Cs
867 HOCl hypochlorous acid 1A'Cs
868 HOCl+ hypochlorous acid cation   
869 HOBr Hypobromous acid 1A'Cs
870 HOBr+ Hypobromous acid cation 2A"Cs
871 F2H+ Fluorine, protonated 1A'Cs
872 FHF- Hydrogen difluoride anion 1ΣgD∞h
873 ClFH+ Chlorine fluoride, F-protonated   
874 FClH+ Chlorine fluoride, Cl-protonated   
875 Cl2H+ Chlorine, protonated 1A'Cs
876 CH2Br bromomethyl radical 2A'Cs
877 CH2Br bromomethyl radical   
878 CH2F fluoromethyl radical 2ACs
879 CH2F+ fluoromethyl cation   
880 CH2Cl+ chloromethyl cation   
881 CH2Cl chloromethyl radical 2A'Cs
882 CH2Cl chloromethyl radical 2B1C2v
883 NH2F monofluoroamine 1A'Cs
884 NH2Cl chloramine 1A'Cs
885 CH3F+ methyl fluoride cation   
886 CD3F methylfluoride-d3 1A1C3v
887 CH3F Methyl fluoride 1A1C3v
888 CD3Cl methyl chloride d3 1A1C3v
889 CH3Cl Methyl chloride 1A1C3v
890 CH3Cl+ Methyl chloride cation   
891 SiH3F monofluorosilane 1A1C3v
892 SiH3Cl chlorosilane 1A1C1
893 CH3Br methyl bromide 1A1C3v
894 GeH3F monofluorogermane   
895 GeH3Cl monochlorogermane   
896 SiH3Br bromosilane 1A1C3v
897 NH3Cl+ protonated monochloroammonia   
898 CH3ClH+ methyl chloride, protonated   
899 NH4Cl Ammonium chloride   
900 LiNe+ Lithium Neon cation   
901 Ne2 Neon diatomic 1ΣgD∞h
902 Ne2+ Neon diatomic cation 2ΣuD∞h
903 Ar2 Argon diatomic 1SgD∞h
904 Ar2+ Argon diatomic cation 2ΣuD∞h
905 Li3 Lithium trimer 2B2C2v
906 Li3+ Lithium trimer cation 1A1'D3h
907 C3 carbon trimer 1ΣgD∞h
908 C3 carbon trimer 1A1C2v
909 C3+ carbon trimer cation 2ΣuD∞h
910 SiC2 Silicon dicarbide   
911 C3H3 cyclopropenyl radical 2A'Cs
912 C3H3 Propargyl radical 2B1Cs
913 C3H3- Propargyl anion 1A'Cs
914 C3H3+ cyclopropenyl cation 1A1D3h
915 C3H3+ Propargyl cation 1A1C2v
916 C3H4 cyclopropene 1A1C2v
917 CH2CCH2 allene 1A1D2d
918 CH3CCH propyne 1A'C3v
919 C3H5 Allyl radical 2A2C2v
920 C3H5+ Allyl cation 1A1C2v
921 CH3CHCH 1-propenyl radical 2A'Cs
922 Zn(CH3)2 dimethyl zinc 1A1'D3h
923 C3H6 Cyclopropane 1A1'D3h
924 CH2CHCH3 Propene 1A'Cs
925 C3H7 n-Propyl radical 2A"C1
926 C3H7+ cyclopropane, protonated   
927 CH3CHCH3 Isopropyl radical 2AC2
928 CH3CHCH3+ Isopropyl cation 1AC2
929 C3H8 Propane 1A1C2v
930 SiH2(CH3)2 dimethylsilane 1A1C2v
931 Si3H8 trisilane   
932 LiCN lithium cyanide 1ΣC*V LiCN
933 LiCN lithium cyanide 1A'Cs
934 LiCN lithium cyanide 1ΣC*V LiNC
935 NaCN Sodium Cyanide 1ΣC∞v
936 NaCN Sodium Cyanide 1ACs
937 NaCN Sodium Cyanide 1ΣC∞v
938 KCN Potassium cyanide 1ΣC∞v
939 KCN Potassium cyanide 1ΣC∞v
940 KCN Potassium cyanide 1A'Cs
941 ZnCN Zinc monocyanide 2ΣC∞v
942 ZnNC Zinc isocyanide 2ΣC∞v
943 AlCN Aluminum monocyanide   
944 AlNC Aluminum isocyanide   
945 CN2 3H-Diazirin-3-ylidene 1A1C2v
946 CNN Diazocarbene   
947 NCN Cyanoimidogen 3ΣgD∞h
948 NCN Cyanoimidogen 1ΣgD∞h
949 N3 azide radical 2ΠgD∞h
950 N3+ azide cation 3ΣgD∞h
951 N3+ azide cation 3ΣC∞v
952 HCCN cyanomethylene 3A"Cs
953 HCCN cyanomethylene 3ΣC∞v
954 HCCN cyanomethylene   
955 HN3 hydrogen azide 1A'Cs
956 HN3+ Hydrazoic acid cation   
957 HNCNH diiminomethane 1AC2
958 CH2N2 diazirine 1A1C2v
959 CH2NN diazomethane 1A1C2v
960 NH2CN cyanamide 1A'Cs
961 NH2CN cyanamide 1A1C2v
962 HNNNH+ 1,2-Triazadienium   
963 NH2NN+ hydrazoic acid, protonated   
964 CH3CN Acetonitrile 1A1C3v
965 CH3CN- acetonitrile anion 2EC3v
966 CH3CN- acetonitrile anion 2A'Cs
967 CH3CN+ Acetonitrile cation 2EC3v
968 CH3CN+ Acetonitrile cation 2A"Cs
969 CH3NC methyl isocyanide 1A1C3v
970 CHNCH2 2H-Azirine   
971 CHNHCH 1H-Azirine   
972 H2CCNH Ethenimine   
973 H2CNCH methyleneaminomethylene   
974 HCCNH2 Ethynamine   
975 HCNCH2+ 2H-Azirine cation   
976 HNCNH2+ diiminomethane, protonated 1A'Cs
977 NCNH3+ Cyanamide, protonated 1A1C3v
978 NH2CNH+ cyanamide, cn protonated   
979 NH3CN+ cyanamide, amine protonated   
980 CH2CHNH vinylazine 2A"CS cis
981 CH2CHNH vinylazine 2A"CS trans
982 CH3CHN methylmethaniminyl radical 2A'Cs
983 NHCHNH2 aminomethanimine 1AC1
984 C2H5N Aziridine 1A'C1
985 CH2CHNH2 aminoethene 1AC1
986 CH2NCH3 N-methylmethanimine 1A'Cs
987 CH3CHNH ethanimine 1A'CS NH up
988 CH3CHNH ethanimine 1A'CS NH down
989 C2H5NH+ Protonated Aziridine 1A1C2v
990 C2H6N+ aziridine, protonated 1A1C2v
991 NH2CH2NH2 diaminomethane 1A1C2v
992 CH3CH2NH2 Ethylamine 1A'Cs
993 CH3CH2NH2 Ethylamine   
994 CH3NHCH3 Dimethylamine 1A'Cs
995 CH3PHCH3 dimethylphosphine 1A'Cs
996 (CH3)2NH2+ dimethylammonium cation 1A1C2v
997 CH3CH2NH3+ ethylamine, protonated 1A'Cs
998 Li2O dilithium oxide 1ΣgD∞h
999 Li2O+ dilithium oxide cation 2ΠD∞h
1000 Li2S dilithium sulfide 1ΣGD∞h
1001 Li2S dilithium sulfide 1A1C2v
1002 Na2O disodium monoxide 1ΣgLinear
1003 Na2O disodium monoxide 1A1C2v
1004 Na2S Sodium sulfide   
1005 Na2S Sodium sulfide   
1006 LiO2 Lithium dioxide   
1007 NaO2 Sodium superoxide   
1008 CCO Dicarbon monoxide 3ΣC∞v
1009 CCO Dicarbon monoxide 1ΠC∞v
1010 CNO- fulminate 1ΣC∞v
1011 NCO isocyanato radical 2ΠC∞v
1012 NCO- cyanate 1ΣC∞v
1013 SCN thiocyanato radical 2ΠC∞v
1014 BO2 Boron dioxide 2A'D∞h
1015 BO2- Boron dioxide anion 1ΣgD∞h
1016 BO2+ Boron dioxide cation 3ΣgD∞h
1017 N2O Nitrous oxide 1ΣC∞v
1018 N2O- Nitrous oxide anion 2A'Cs
1019 N2O+ Nitrous oxide cation 2ΠC∞v
1020 NNS Nitrogen sulfide 1ΣC∞v
1021 PPO Phosphorus oxide phosphide 1ΣC∞v
1022 CO2 Carbon dioxide 1ΣgD∞h
1023 CO2- Carbon dioxide anion 2A1C2v
1024 CO2+ Carbon dioxide cation 2ΠgD∞h
1025 CO2+ Carbon dioxide cation 2ΠC∞v
1026 OCS Carbonyl sulfide 1ΣC∞v
1027 OCS+ Carbonyl sulfide cation 2ΠC∞v
1028 SiO2 silicon dioxide 1ΣgD∞h
1029 CS2 Carbon disulfide 1ΣgD∞h
1030 CS2- Carbon disulfide anion 2A1C2v
1031 CS2+ Carbon disulfide cation 2ΠD∞h
1032 TiO2 Titanium dioxide 1A1C2v
1033 SiS2 Silicon disulfide 1ΣGD∞h
1034 GeO2 Germanium dioxide 1ΣgD∞h
1035 OCSe Carbonyl selenide 1ΣC∞v
1036 SCSe Carbon sulfide selenide   
1037 GeS2 Germanium disulfide 1ΣGD∞h
1038 CSe2 Carbon diselenide 1A1D∞h
1039 NO2 Nitrogen dioxide 2A1C2v
1040 NO2- Nitrogen dioxide anion 1A1C2v
1041 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1042 NSO sulfinyl amidogen   
1043 PO2 Phosphorus dioxide 2A1C2v
1044 PO2- Phosphorus dioxide anion 1A1C2v
1045 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1046 SNO Nitrogen oxide sulfide   
1047 AsO2 Aresenic dioxide 2A1C2v
1048 O3 Ozone 1A1Cs
1049 O3- Ozone anion 2B1C2v
1050 O3+ Ozone cation 2A1C2v
1051 SO2 Sulfur dioxide 1A1C2v
1052 SO2- Sulfur dioxide anion 2B1C2v
1053 SO2+ Sulfur dioxide cation 2A1C2v
1054 SSO Disulfur monoxide 1A'Cs
1055 S3 Sulfur trimer 1A1C2v
1056 S3 Sulfur trimer   
1057 S3- Sulfur trimer anion 2B1C2v
1058 S3+ Sulfur trimer cation 2B2C2v
1059 SeO2 Selenium dioxide 1A1C2v
1060 SeO2+ Selenium dioxide cation 2A1C2v
1061 HCCO ketenyl radical 2ΠC∞v
1062 HCCO ketenyl radical 2A"Cs
1063 HCNO fulminic acid 1ΣC∞v
1064 HCNO fulminic acid 1A'Cs
1065 HNCO Isocyanic acid 1A'Cs
1066 HOCN cyanic acid 1A'Cs
1067 HNCS Isothiocyanic acid   
1068 HNCS Isothiocyanic acid   
1069 HSCN thiocyanic acid 1A'Cs
1070 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1071 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1072 HCOO formate neutral radical 2A'Cs
1073 HOCO Hydrocarboxyl radical 1A'cis
1074 HOCO Hydrocarboxyl radical 1A'trans
1075 HOCO+ Hydrocarboxyl cation 1A'Cs
1076 HNO2 Nitrous acid 1A'Cs
1077 HNO2+ nitrous acid cation 2A'Cs
1078 O3H+ protonated ozone 1A'Cs
1079 O3H+ protonated ozone   
1080 SO2H+ protonated sulfur dioxide 1A'Cs
1081 C2H2O Oxirene 1A1C2v
1082 CH2CO Ketene 1A1C2v
1083 CH2CO+ Ketene cation 2B1C2v
1084 CH2CS Thioketene   
1085 Be(OH)2 Beryllium hydroxide   
1086 Be(OH)2 Beryllium hydroxide   
1087 Be(OH)2 Beryllium hydroxide   
1088 Mg(OH)2 Magnesium dihydroxide 1AC2
1089 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1090 NH2NO Nitrosamide 1AC1
1091 CH2O2 Dioxirane 1A1C2v
1092 H2COO Dioxymethyl radical 2A'Cs
1093 H2COO+ dioxymethyl cation 2A'Cs
1094 HCOOH Formic acid 1A'Cs
1095 HCOOH Formic acid   
1096 H2O3 Hydrogen trioxide 1AC2
1097 HSSSH trisulfane 1AC2
1098 HSSSH trisulfane 1A'Cs
1099 NaOCH3 Sodium methoxide 1A1C3v
1100 CH2BOH hydroxy(methylene)borane 1A'Cs
1101 BH3CO Borane carbonyl 1A1C3v
1102 CH3BO Borane, methyloxo- 1A1C3v
1103 CH2CHO Vinyloxy radical 2A"Cs
1104 CH2COH+ ketene, protonated   
1105 CH3CO Acetyl radical 2A'Cs
1106 CH3CO+ acetyl cation 1A1C3v
1107 CH2NOH formaldoxime 1A'Cs
1108 CH3NO nitrosomethane 1A'Cs
1109 CHONH2 formamide 1A'Planar
1110 CHONH2 formamide 1ANon-Planar
1111 CNOH3 1,2-oxaziridine 1AC1
1112 HOCHNH hydroxymethylimine 1A'CS H all up
1113 HOCHNH hydroxymethylimine 1A'CS OH down
1114 HOCHNH hydroxymethylimine 1A'CS CH up
1115 CHSNH2 thioformamide   
1116 NHCHSH Methanimidothioic acid   
1117 CH2OOH CH2OOH radical 2AC1
1118 CH3OO- methylperoxy anion 1A'Cs
1119 CH3OO+ methylperoxy cation 1A'Cs
1120 C2H4O Ethylene oxide 1A1C2v
1121 C2H4O+ ethylene oxide cation   
1122 CH2CHOH ethenol 1A'Cs
1123 CH3CHO Acetaldehyde 1A'Cs
1124 CH3CHO+ acetaldehyde cation   
1125 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1126 C2H4S Thiirane 1A1C2v
1127 CH2CHSH Ethenethiol   
1128 CH3CHS Thioacetaldehyde 1A'C1
1129 H2CONH2+ protonated formamide 1A'Cs
1130 NH2CHOH+ Formamide, O-protonated   
1131 CH2(OH)2 methanediol 1AC2
1132 CH3OOH Methyl peroxide 1AC1
1133 CH3SSH Hydrogen methyl disulfide   
1134 HSCH2SH Methanedithiol   
1135 H2OH2CO water formaldehyde dimer 1AC1
1136 C2H4OH+ ethylene oxide, protonated 1A'Cs
1137 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1138 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1139 CH3CH2O Ethoxy radical 2A'Cs
1140 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1141 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1142 CH3OCH2 methoxymethyl radical 2AC1
1143 NH2CH2OH aminomethanol   
1144 CH3CH2OH Ethanol 1A'Cs
1145 CH3OCH3 Dimethyl ether 1A1C2v
1146 CH3CH2SH ethanethiol 1A'Cs
1147 CH3CH2SH ethanethiol 1AC1
1148 CH3SCH3 Dimethyl sulfide 1A1C2v
1149 CH3SCH3+ dimethyl sulfide cation   
1150 CH3SeCH3 dimethylselenide 1A1C2v
1151 CH3OHH2O methanol water dimer 1A'C1
1152 H2OCH3OH water methanol dimer 1AC1
1153 CuF2 Copper difluoride 2ΠgD∞h
1154 ZnF2 Zinc difluoride 1ΣGD∞h
1155 CNF iso cyanogen fluoride 1ΣC∞v
1156 FCN Cyanogen fluoride 1ΣC∞v
1157 ClCN chlorocyanogen 1ΣC∞v
1158 BrCN Cyanogen bromide 1ΣC∞v
1159 FBO Boron monofluoride monoxide   
1160 BeF2 Beryllium fluoride 1ΣgD∞h
1161 MgF2 Magnesium fluoride 1ΣgD∞h
1162 BeCl2 Beryllium chloride 1ΣgD∞h
1163 MgCl2 Magnesium dichloride 1ΣgC2v
1164 CaCl2 Calcium Chloride 1ΣgD∞h
1165 ZnCl2 Zinc dichloride 1ΣGD∞h
1166 BeBr2 Beryllium bromide   
1167 CaBr2 Calcium dibromide   
1168 FCO Carbonyl fluoride 2A'Cs
1169 FCO+ Carbonyl fluoride cation 1ΣC∞v
1170 ClCO carbonyl monochloride 2A'Cs
1171 BF2 Boron difluoride radical 2A1C2v
1172 FNO Nitrosyl fluoride 1A'Cs
1173 ClNO Nitrosyl chloride 1A'Cs
1174 FNS Thionitrosyl fluoride 1A'Cs
1175 FSN Thiazyl fluoride 1A'Cs
1176 OPCl Phosphorus oxychloride   
1177 BrNO Nitrosyl bromide 1A'Cs
1178 CF2 Difluoromethylene 1A1D∞h
1179 CF2 Difluoromethylene 3B1C2v
1180 CF2- Difluoromethylene anion 2B1C2v
1181 CF2+ Difluoromethylene cation 2A1C2v
1182 CFCl chlorofluoromethylene 1A'Cs
1183 SiF2 Silicon difluoride 1A1C2v
1184 SiF2 Silicon difluoride 3B1C2v
1185 SiF2+ Silicon difluoride cation 2A1C2v
1186 CCl2 dichloromethylene 1A1C2v
1187 CCl2- dichloromethylene anion 2B1C2v
1188 CCl2+ dichloromethylene cation 2A1C2v
1189 SiCl2 Dichlorosilylene 1A1C2v
1190 GeF2 Germanium difluoride 1A1C2v
1191 GeCl2 Germanium dichloride 1A1C2v
1192 CBr2 dibromomethylene 1A1C2v
1193 CBr2 dibromomethylene 3B1C2v
1194 FOO Dioxygen monofluoride radical 2A"Cs
1195 FOO+ Fluorine dioxide cation   
1196 ClOO+ chloroperoxy cation 1A'Cs
1197 OClO Chlorine dioxide 2B1D∞h
1198 OClO- Chlorine dioxide anion 1A'Cs
1199 OClO+ Chlorine dioxide cation 1A1C2v
1200 ClSO Sulfur chloride oxide 2A"Cs
1201 ClS2 Sulfur chloride 2A"Cs
1202 BrOO Bromine dioxide   
1203 OBrO Bromine dioxide radical 2B1C2v
1204 NF2 Difluoroamino radical 2B1C2v
1205 NF2+ Difluoroamino cation 1A1C2v
1206 PF2 Phosphorus difluoride   
1207 PF2+ Phosphorus difluoride cation   
1208 FClO chlorosyl fluoride 1A'Cs
1209 F2O Difluorine monoxide 1A1C2v
1210 ClOF Chlorine hypofluorite 1A'Cs
1211 SF2 sulfur difluoride 1A1C2v
1212 SF2- sulfur difluoride anion 2A'Cs
1213 SF2- sulfur difluoride anion 2ΠD∞h
1214 SF2+ sulfur difluoride cation 2B1C2v
1215 Cl2O Dichlorine monoxide 1A1C2v
1216 SCl2 Sulfur dichloride 1A1C2v
1217 SeF2 Selenium difluoride   
1218 BrOCl Bromine hypochlorite 1A'Cs
1219 SeCl2 Selenium Dichloride   
1220 SBr2 Sulfur dibromide   
1221 SeBr2 Selenium dibromide   
1222 BrOBr Bromine oxide 1A1C2v
1223 F3- trifluoride anion 1ΣgD∞h
1224 Cl3- trichloride anion 1ΣgD∞h
1225 Br3- tribromide anion   
1226 SFCl Sulfur chloride fluoride   
1227 HCCF Fluoroacetylene 1ΣC∞v
1228 HCCF+ fluoroacetylene cation 2ΠC∞v
1229 HCCCl Chloroacetylene 1ΣC∞v
1230 HCCBr bromoacetylene 1ΣC∞v
1231 HFCO formyl fluoride 1A'Cs
1232 HFCO+ formyl fluoride cation 2A'Cs
1233 COHCl Formyl chloride 1A'Cs
1234 COHBr Formyl bromide 1A'Cs
1235 BHF2 Difluoroborane 1A1C2v
1236 BHCl2 Borane, dichloro- 1A1C2v
1237 CHCl2 dichloromethyl radical 2B1C2v
1238 CHCl2 dichloromethyl radical 2A'Cs
1239 CHF2 difluoromethyl radical 2ACs
1240 CHF2+ difluoromethyl cation   
1241 CHFCl Chlorofluoromethyl radical   
1242 CHFCl+ Chlorofluoromethyl cation   
1243 CHCl2+ dichloromethyl cation   
1244 CHBr2 dibromomethyl radical   
1245 HOClO Chlorous acid 1AC1
1246 NHF2 difluoramine   
1247 NHCl2 dichloroamine   
1248 CH2F2 Methane, difluoro- 1A1C2v
1249 SiH2F2 difluorosilane   
1250 CH2Cl2 Methylene chloride 1A1C2v
1251 CH2BrF Methane, bromofluoro- 1A'Cs
1252 CH2BrCl Methane, bromochloro- 1A'Cs
1253 CH2Br2 dibromomethane 1A1C2v
1254 SiH2Cl2 dichlorosilane 1A1C2v
1255 CH3MgBr Methyl Magnesium Bromide   
1256 CH2CHF Ethene, fluoro- 1A'Cs
1257 C2H3Cl Ethene, chloro- 1A'Cs
1258 C2H3Br vinyl bromide 1A'Cs
1259 CH2FOH fluoromethanol   
1260 CH3OCl methyl hypochlorite 1A'Cs
1261 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1262 CHClCH3 1-chloroethyl radical 2AC1
1263 C2H5F fluoroethane 1A'Cs
1264 CH3CH2Cl Ethyl chloride 1A'Cs
1265 C2H5Br Ethyl bromide 1A'Cs
1266 KrF2 Krypton difluoride 1ΣGD∞h
1267 B4H10 Tetraborane(10) 1A1C2v
1268 C4 Carbon tetramer 3ΣgD∞h
1269 C4 Carbon tetramer   
1270 C4+ Carbon tetramer cation 2ΠgD∞h
1271 C4H2 Diacetylene 1ΣgD∞h
1272 C4H2+ diacetlyene cation 2ΠgD∞h
1273 C2H3CCH 1-Buten-3-yne 1A'C1
1274 C4H4 cyclobutadiene 1AgD2h
1275 C4H4 Tetrahedrane   
1276 H2CCCCH2 Butatriene 1AgD2h
1277 C4H6 1-Methylcyclopropene 1AC1
1278 C4H6 Cyclobutene 1A1C2v
1279 C4H6 Methylenecyclopropane 1A1C2v
1280 CH2CCHCH3 1,2-Butadiene 1A'C1
1281 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1282 CH2CHCHCH2 1,3-Butadiene 1AC2
1283 CH3CCCH3 2-Butyne 1A1'D3h
1284 CHCCH2CH3 1-Butyne 1A'Cs
1285 CH3CHCHCH2 methylallyl radical 2A"Cs
1286 C4H8 methylcyclopropane 1A'Cs
1287 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1288 CH2CHCH2CH3 1-Butene 1AC1
1289 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1290 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1291 Al(CH3)3 trimethyl aluminum 1A'C3h
1292 C(CH3)3 Tert-butyl radical 2A"C3v
1293 CH2CH(CH3)2 Isobutyl radical 2A'C1
1294 CH3CHCH2CH3 2-Butyl radical 1AC1
1295 CH3CH(CH3)CH3 Isobutane 1A1C3v
1296 CH3CH2CH2CH3 Butane 1AgAnti
1297 CH3CH2CH2CH3 Butane 1AGauche
1298 Li3N trilithium nitride 1A'D3h
1299 Li3N trilithium nitride 1A1C3v
1300 C2N2 Cyanogen 1ΣgD∞h
1301 C2N2+ Cyanogen cation 2ΠgD∞h
1302 P4 Phosphorus tetramer 1A1Td
1303 As4 Arsenic tetramer 1A1Td
1304 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1305 H2CNCN cyanamide, methylene   
1306 HNCCNH Ethenediimine   
1307 C3H3N acrylonitrile 1A'Cs
1308 C3H3N+ acrylonitrile cation 2A"Cs
1309 CH3N3 methyl azide 1A'Cs
1310 NH2CCNH2 Diaminoacetylene 1AC2
1311 NH2CH2CN Aminoacetonitrile 1A'Cs
1312 CH3NHN2+ methyl azide, protonated 1AC1
1313 C2H5CN ethyl cyanide 1A'Cs
1314 CH5N3 Guanidine 1AC1
1315 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1316 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1317 H2NCHCHNH2 diaminoethylene   
1318 CH6N3+ guanidinium 1A1'D3h
1319 CH6N3+ guanidinium 1A1D3
1320 C3H7N Cyclopropylamine 1A'C1
1321 CH7N3 triaminomethane   
1322 C4H8 cyclobutane 1A1D2d
1323 C2H8N2 Ethylenediamine 1AgC2h
1324 CH3NHNHCH3 dimethyl hydrazine 1AC2
1325 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1326 N(CH3)3 Trimethylamine 1A1C3v
1327 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1328 P(CH3)3 trimethylphosphine 1A1C3v
1329 N(SiH3)3 trisilylamine   
1330 As(CH3)3 trimethyl arsine 1A1C3v
1331 (CH3)3NH+ protonated trimethyl amine   
1332 C3H7NH3+ n-propylamine, protonated 1A'Cs
1333 K2O2 dipotassium dioxide   
1334 C3O Tricarbon monoxide 1ΣC∞v
1335 B2O2 Diboron dioxide 1ΣgD∞h
1336 ONNO NO dimer 1Agtrans C2H
1337 ONNO NO dimer 1A1cis C2V
1338 S2N2 Disulfur dinitride 1AGD2h
1339 CS3-- Carbonotrithioate   
1340 NO3 Nitrogen trioxide 2A1'all bonds equal
1341 NO3- nitrate anion 1A1'D3h
1342 NO3+ nitrogen trioxide cation 1A1C2v
1343 NO3+ nitrogen trioxide cation 1A1'D3h
1344 SO3 Sulfur trioxide 1A1'D3h
1345 SO3- Sulfur trioxide anion 2A1pyramidal
1346 SO3- Sulfur trioxide anion 2A2"planar
1347 SO3-- Sulfate dianion   
1348 SO3+ Sulfur trioxide cation 2A2'D3h
1349 SeO3 selenium trioxide 1A1'D3h
1350 S4 Sulfur tetramer   
1351 S4 Sulfur tetramer   
1352 S4 Sulfur tetramer   
1353 HCO3- bicarbonate anion   
1354 HNO3 Nitric acid 1A'Cs
1355 HSO3 Hydroxysulfonyl radical 2AC1
1356 NH2NO2 nitramide 1A'Cs
1357 C3H2O Propadienal   
1358 C3H2O Propadienal   
1359 C2H2O2 Ethanedial 1AgC2h
1360 H2CO3 Carbonic acid 1A1C2v
1361 H2NO3+ Nitric Acid, Protonated 1A1C2v
1362 H2SO3 Sulfurous acid 1A'Cs
1363 C2H3NO Nitrosoethylene   
1364 CH3NCO methylisocyante   
1365 HOCH2CN cyanomethanol   
1366 CH3NO2 Methane, nitro- 1A'Cs
1367 CH3ONO Methyl nitrite 1A'C1
1368 NH2COOH Carbamic acid 1A'Cs
1369 NH2COOH Carbamic acid 1AC1
1370 H3BO3 Boric acid 1A'C3h
1371 H3AlO3 Aluminum hydroxide   
1372 H3CO3+ carbonic acid, protonated 1A'C3h
1373 C3H4O Cyclopropanone 1A1C2v
1374 CH2CHCHO Acrolein 1A'Cs
1375 CH2CHCHO Acrolein   
1376 NH2CONH2 Urea 1AC2
1377 NH2CONH2 Urea 1A'Cs
1378 NH2CONH2 Urea 1A1C2v
1379 NH2CSNH2 Thiourea 1AC2
1380 C2H4O2 1,3-dioxetane 1AgD2h
1381 CH3COOH Acetic acid 1A'Cs
1382 CH3OCHO methyl formate 1A'Cs
1383 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1384 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1385 NH3COOH+ protonated Carbamic acid 1A'Cs
1386 H2OHCOOH Water formic acid dimer 1 1AC1
1387 H2OHCOOH Water formic acid dimer 2 1AC1
1388 HCOOHH2O Formic acid water dimer 1AC1
1389 CH3COCH2 Acetonyl radical 2A"Cs
1390 CH2C(OH)NH2 1-amino vinyl alchohol   
1391 CH3C(OH)=NH Ethaninidic acid   
1392 CH3CHNOH Acetaldoxime 1A'CS trans
1393 CH3CHNOH Acetaldoxime 1A'CS cis
1394 CH3CONH2 Acetamide 1A'C1
1395 HCONHCH3 N-methylformamide 1A'CS cis
1396 HCONHCH3 N-methylformamide 1A'CS trans
1397 CH3CSNH2 Ethanethioamide   
1398 CH5N2O+ urea, N-protonated 1A'Cs
1399 H2NCOHNH2+ urea, protonated 1A'Cs
1400 C2H5OO ethylperoxy radical 2A'Cs
1401 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1402 C3H5OH Cyclopropanol 1AC1
1403 C3H6O 2-Propen-1-ol 1AC1
1404 C3H6O Acetone enol 1A'Cs
1405 C3H6O Oxetane 1A1C2v
1406 C3H6O Oxetane 1A'Cs
1407 C3H6O Propylene oxide 1AC1
1408 CH3CH2CHO Propanal 1A'Cs
1409 CH3COCH3 Acetone 1A1C2v
1410 CH3COCH3- acetone anion 2A'Cs
1411 C3H6S Thietane 1A'Cs
1412 C3H6S Thiirane, methyl- 1AC1
1413 CH3CSCH3 Thioacetone 1A1C2v
1414 C2H6O2 1,2-Ethanediol 1AgC2h
1415 CH3OOCH3 dimethylperoxide 1AgC2h
1416 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1417 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1418 CH3SSCH3 Disulfide, dimethyl 1AC2
1419 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1420 C3H7OH 1-Propanol 1A'Cs
1421 C3H7OH 1-Propanol   
1422 CH3CHOHCH3 Isopropyl alcohol 1AC1
1423 CH3OC2H5 Ethane, methoxy- 1A'Cs
1424 C3H7SH 1-Propanethiol 1A'Cs
1425 CH3CHSHCH3 2-Propanethiol 1A'Cs
1426 Li2F2 Lithium fluoride dimer   
1427 Na2Cl2 Disodium dichloride 1AgC2h
1428 C2F2 difluoroacetylene 1ΣgD∞h
1429 C2Cl2 dichloroacetylene 1ΣgC2h
1430 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1431 FNO2 Nitryl fluoride 1A1C2v
1432 FONO Nitrosyl hypofluorite 1A'CS cis
1433 ClNO2 Nitryl chloride 1A1C2v
1434 ClONO chlorine nitrite 1A'CS cis
1435 BrONO Bromine nitrite 1A'CS trans
1436 N2F2 (Z)-Difluorodiazene 1A1C2v
1437 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1438 CF2O Carbonic difluoride 1A1C2v
1439 CF2O+ Carbonic difluoride cation   
1440 COFCl Carbonic chloride fluoride 1A'Cs
1441 CCl2O Phosgene 1A1C2v
1442 Cl2CS Thiophosgene 1A1C2v
1443 COBr2 Carbonic dibromide 1A1C2v
1444 BF3 Borane, trifluoro- 1A'D3h
1445 BF3- Borane, trifluoro- anion 2A1D3h
1446 BF3- Borane, trifluoro- anion 2A1C3v
1447 BF3+ boron trifluoride cation 2A2'D3h
1448 BF3+ boron trifluoride cation 2B2C2v
1449 BF3+ boron trifluoride cation   
1450 AlF3 Aluminum trifluoride 1A1'D3h
1451 BClF2 Chlorodifluoroborane   
1452 AlF2Cl Aluminum chloride difluoride 1A1C2v
1453 ScF3 Scandium trifluoride 1A1'D3h
1454 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1455 BCl3 Borane, trichloro- 1A1'D3h
1456 BCl3+ Boron Trichloride cation   
1457 GaF3 Gallium trifluoride 1A1'D3h
1458 AlCl3 Aluminum trichloride 1A1'D3h
1459 GaCl3 Gallium trichloride 1A1'D3h
1460 BBr3 Boron tribromide 1A1'D3h
1461 CF3 Trifluoromethyl radical 2A1C3v
1462 CF3- Trifluoromethyl anion 1A1C3v
1463 CF3+ Trifluoromethyl cation 1A1'D3h
1464 CF2Cl difluorochloromethyl radical   
1465 SiF3 Silicon trifluoride radical 2A1C3v
1466 SiF3+ Silicon trifluoride cation 1A1'D3h
1467 CFCl2 dichlorofluoromethyl radical   
1468 CCl3 Trichloromethyl radical 2A1C3
1469 CCl3- Trichloromethyl anion 1A1C3v
1470 CCl3+ Trichloromethyl cation 1A1'D3h
1471 SiCl3 trichlorosilyl radical 2A1C3v
1472 SiCl3+ trichlorosilyl cation 1A1'D3h
1473 CBr3 tribromomethyl radical   
1474 FOOF Perfluoroperoxide 1AC2
1475 ClO2F Chloryl fluoride 1A'Cs
1476 F2SO Thionyl Fluoride 1A'Cs
1477 ClOOCl Dichlorine dioxide 1AC2
1478 FSSF Difluorodisulfane 1AC2
1479 S2F2 Thio-thionyl fluoride 1A'Cs
1480 SSCl2 Thiothionyl chloride   
1481 SeOCl2 selenium oxychloride 1A'Cs
1482 NF3 Nitrogen trifluoride 1A1C3v
1483 NF3- Nitrogen trifluoride anion 2A1C3v
1484 NF3- Nitrogen trifluoride anion 2ACs
1485 NF3+ Nitrogen trifluoride cation 2A1C3v
1486 PF3 Phosphorus trifluoride 1A1C3v
1487 NCl3 nitrogen trichloride 1A1C3v
1488 AsF3 Arsenic trifluoride 1A1C3v
1489 PCl3 Phosphorus trichloride 1A1C3v
1490 AsCl3 Arsenous trichloride 1A1C3v
1491 NBr3 Nitrogen Tribromide 1A1C3v
1492 PBr3 Phosphorus tribromide 1A1C3v
1493 ClSSCl Disulfur dichloride 1AC2
1494 SF3 Sulfur trifluoride 2A'Cs
1495 ClF3 Chlorine trifluoride 1A1'D3h
1496 ClF3 Chlorine trifluoride 1A1C2v
1497 BrF3 Bromine trifluoride 1A1C2v
1498 HClO3 Chloric Acid 1A'Cs
1499 HClO3 Chloric Acid 1AC1
1500 CHF3 Methane, trifluoro- 1A1C3v
1501 SiHF3 trifluorosilane   
1502 CDCl3 trichloromethane-d 1A1C3v
1503 CHCl3 Chloroform 1A1C3v
1504 CHBrF2 Methane, bromodifluoro- 1A'Cs
1505 SiHCl3 Trichlorosilane 1A1C3v
1506 CHFClBr fluorochlorobromomethane 1AC1
1507 CHBrCl2 Methane, bromodichloro- 1A'Cs
1508 CHBr2F dibromofluoromethane   
1509 CHClBr2 Methane, dibromochloro- 1A'Cs
1510 CHBr3 bromoform 1A1C3v
1511 NF3H+ protonated nitrogen trifluoride 1A1C3v
1512 AsF3H+ Arsenic trifluoride, protonated   
1513 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1514 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1515 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1516 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1517 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1518 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1519 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1520 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1521 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1522 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1523 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1524 CH3COF Acetyl fluoride 1A'NULL
1525 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1526 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1527 CH3COCl Acetyl Chloride 1A'Cs
1528 C2H4F2 1,2-difluoroethane 1AgC2H anti
1529 C2H4F2 1,2-difluoroethane 1AC2 gauche
1530 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1531 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1532 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1533 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1534 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1535 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1536 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1537 CH2BrCH2Cl 1-bromo-2-chloroethane   
1538 CH2BrCH2Cl 1-bromo-2-chloroethane   
1539 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1540 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1541 CH2CHCH2F Allyl Fluoride   
1542 CH2CHCH2F Allyl Fluoride   
1543 CH3CHCHF trans-1-Fluoro-1-propene   
1544 CH2FCH2OH 2-fluoroethanol   
1545 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1546 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1547 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1548 CH2FCH2CH3 1-Fluoropropane   
1549 CH3CHFCH3 2-Fluoropropane 1A'Cs
1550 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1551 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1552 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1553 CH3CH2CH2Br n-propyl bromide 1A'Cs
1554 CH3CHBrCH3 i-propyl bromide 1A'Cs
1555 B5H9 pentaborane9   
1556 C5H4 pentatetraene   
1557 C5H5 cyclopentadienyl radical 2B1C2v
1558 C5H5- cylopentadienyl anion 1A1'D5h
1559 C5H6 1,3-Cyclopentadiene 1A1C2v
1560 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1561 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1562 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1563 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1564 C5H6 Cyclopropylacetylene 1A'C1
1565 C5H6 Propellane 1A1D3h
1566 C5H7 cyclopentenyl radical 2A2C2v
1567 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1568 C5H8 1,2-Pentadiene 1A'C1
1569 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1570 C5H8 1,3-Pentadiene, (E)- 1A'C1
1571 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1572 C5H8 1,4-Pentadiene 1AC2
1573 C5H8 1-pentyne 1A'Cs
1574 C5H8 2,3-Pentadiene 1AC1
1575 C5H8 Bicyclo[1.1.1]pentane   
1576 C5H8 Cyclobutane, methylene- 1A'Cs
1577 C5H8 Cyclopentene 1A'Cs
1578 C5H8 Ethenylcyclopropane 1A'Cs
1579 C5H10 1-Butene, 2-methyl- 1AC1
1580 C5H10 2-Butene, 2-methyl- 1A'Cs
1581 C5H10 2-Pentene, (E)- 1A'Cs
1582 C5H10 2-Pentene, (Z)- 1AC1
1583 C5H10 Cyclopentane 1AC1
1584 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1585 CH2CHCH2CH2CH3 1-pentene 1AC1
1586 C5H11 2-Methylbut-2-yl radical 1AC1
1587 C5H12 Butane, 2-methyl- 1AC1
1588 C5H12 Pentane 1A1C2v
1589 C5H12 Propane, 2,2-dimethyl- 1A1Td
1590 N2O3 Dinitrogen trioxide 1A'Cs
1591 C3H2N2 Malononitrile 1A1Cs
1592 CH2N4 1H-Tetrazole 1A'Cs
1593 C3H3N2 imidazolyl radical 2B1C2v
1594 C3H3N2- imidizolyl anion 1A1C2v
1595 C4H4N pyrrolide radical 2A2C2v
1596 C4H4N- pyrrolide anion 1A1C2v
1597 C3H4N2 1H-Imidazole 1A'Cs
1598 C3H4N2 1H-Pyrazole 1A'Cs
1599 C3H4N2 2H-Imidazole 1A1C2v
1600 C3H4N2 4H-Imidazole 1A'Cs
1601 C4H5N (E)-2-Butenenitrile 1A'Cs
1602 C4H5N (Z)-2-Butenenitrile 1A'Cs
1603 C4H5N Cyclopropanecarbonitrile 1A'Cs
1604 C4H5N Pyrrole 1A1C2v
1605 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1606 C4H6N+ pyrrole, beta-protonated 1A'Cs
1607 C4H6N+ pyrrole, protonated 1A1C2v
1608 C3H6N2 3-Aminopropionitrile 1A'Cs
1609 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1610 CH3CH2CH2CN Butanenitrile 1A'Cs
1611 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1612 C5H8 Spiropentane 1A1D2d
1613 C4H9N Cyclobutylamine 1A'Cs
1614 C4H9N Pyrrolidine 1A'Cs
1615 C3H10N2 1,2-Diaminopropane 1AC1
1616 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1617 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1618 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1619 NH(C2H5)2 diethylamine 1A'Cs
1620 NC4H12+ tetramethyl ammonium cation 1A1Td
1621 C3O2 Carbon suboxide 1ΣGD∞h
1622 C3O2+ Carbon suboxide cation 2ΠUD∞h
1623 B2O3 diboron trioxide   
1624 B2O3 diboron trioxide   
1625 MgCO3 Magnesium Carbonate 1A1C2v
1626 BeCO3 Beryllium Carbonate 1A1C2v
1627 CaCO3 Calcium Carbonate 1A1C2v
1628 ONONO Nitrosyl nitrite 1A1C2v
1629 HOONO2 peroxy nitric acid 1AC1
1630 HSO4- bisulfate anion 1A'Cs
1631 C3H2O2 Propiolic acid 1A'Cs
1632 CHOCOOH oxo acetic acid 1A'Cs
1633 CHOOCHO diformyl ether   
1634 H2SO4 Sulfuric acid 1AC1
1635 H2SeO4 Selenic acid 1AC2
1636 C3H3NO Isoxazole 1A'Cs
1637 C3H3NO Oxazole 1A'Cs
1638 C3H3NS Thiazole   
1639 CH3NO3 Methyl nitrate 1A'Cs
1640 H3PO4 Phosphoric Acid 1AC3
1641 C4H4O Furan 1A1C2
1642 CH3COCCH 3-butyn-2-one 1A'Cs
1643 C4H4S Thiophene 1A1C2v
1644 C4H4Se selenophene   
1645 C3H4O2 β–Propiolactone 1A'Cs
1646 C3H4O2 2-Propenoic acid 1A'Cs
1647 C3H4O2 Methyl glyoxal 1A'Cs
1648 HOCHCCHOH allenediol 1AC2
1649 C2H4O3 1,2,3-trioxolane 1A'Cs
1650 C2H4O3 trioxolane124 1AC2
1651 HOCH2COOH Hydroxyacetic acid 1ACs
1652 CH2CHCONH2 Acrylamide 1ACs
1653 CH3OCH2CN Methoxyacetonitrile 1AC1
1654 CH5N3S Hydrazinecarbothioamide 1AC1
1655 H2NCH2COOH Glycine 1A'Cs
1656 CH3SO2NH2 methanesulfonamide 1A'Cs
1657 C4H6O Cyclobutanone 1A1C2v
1658 C4H6O Furan, 2,3-dihydro- 1AC1
1659 CH2CHOCHCH2 Vinyl ether 1A1C2v
1660 CH2CHOCHCH2 Vinyl ether 1AC1
1661 CHOCHCHCH3 2-Butenal 1A'Cs
1662 C4H6S Thiophene, 2,3-dihydro- 1AC1
1663 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1664 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1665 CH2CHSCHCH2 Divinyl sulfide   
1666 C2H6N2O Urea, methyl- 1AC1
1667 CH3CH2COOH Propanoic Acid 1A'Cs
1668 CH3COOCH3 methyl acetate 1A'Cs
1669 HCOOC2H5 Ethyl formate 1A'Cs
1670 C2H6O2S Dimethyl sulfone 1A1C2v
1671 CH3SSSCH3 dimethyl trisulfide 1AC2
1672 C3H7NO dimethylformamide 1A'Cs
1673 C3H7NO Propanamide 1A'C1
1674 C2H3OC2H5 Ethene, ethoxy- 1AC1
1675 C4H8O Cyclobutanol 1A'C1
1676 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1677 CH3COCH2CH3 2-Butanone 1AC1
1678 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1679 CHOCH2CH2CH3 Butanal 1A'Cs
1680 C4H8S Thiophene, tetrahydro- 1AC1
1681 C3H8O2 1,3-Propanediol 1A1C1
1682 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1683 C3H8O2 Methane, dimethoxy- 1AC2
1684 C3H8O2 Methane, dimethoxy- 1A1C2v
1685 C3H8O2 Propylene glycol 1AC1
1686 C3H8S2 1,3-Propanedithiol 1A1C1
1687 C4H10O 1-Butanol 1A'Cs
1688 C4H10O 1-Propanol, 2-methyl- 1AC1
1689 C4H10O 2-Butanol, (.+/-.)- 1AC1
1690 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1691 C4H10O Ethoxy ethane 1A1C2v
1692 C4H10O Methyl propyl ether 1AC1
1693 C4H10O Propane, 2-methoxy- 1A'Cs
1694 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1695 C2H5SC2H5 Diethyl sulfide 1A1C2v
1696 C4H9SH 1-Butanethiol   
1697 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1698 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1699 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1700 FNO3 Fluorine nitrate 1A'Cs
1701 ClONO2 Chlorine nitrate 1A'Cs
1702 BrONO2 Bromine nitrate 1A'Cs
1703 TiCl4 Titanium tetrachloride 1A1Td
1704 ClFO3 Perchloryl fluoride 1A1Cs
1705 SO2F2 Sulfuryl fluoride 1A1C2v
1706 SO2Cl2 Sulfuryl chloride 1A1C2v
1707 F3NO Nitrogen trifluoride oxide 1A1C3v
1708 F3PO Phosphoryl fluoride 1A1C3v
1709 Cl3PO Phosphoryl chloride 1A1C3v
1710 CF4 Carbon tetrafluoride 1A1Td
1711 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1712 SiF4 Silicon tetrafluoride 1A1Td
1713 CF2Cl2 difluorodichloromethane 1A1C2v
1714 TiF4 Titanium tetrafluoride 1A1Td
1715 CFCl3 Trichloromonofluoromethane 1A1C3v
1716 CF3Br Bromotrifluoromethane 1A1C3v
1717 GeF4 Germanium tetrafluoride 1A1Td
1718 CCl4 Carbon tetrachloride 1A1Td
1719 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1720 SiCl4 Silane, tetrachloro- 1A1Td
1721 CBrCl2F bromodichlorofluoromethane   
1722 CBrCl3 Methane, bromotrichloro- 1A1C3v
1723 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1724 GeCl4 Germanium Tetrachloride 1A1Td
1725 CBr2ClF dibromochlorofluoromethane   
1726 CBr2Cl2 dibromodichloromethane 1A1C2v
1727 CFBr3 fluorotribromomethane 1A1C3v
1728 CBr3Cl tribromochloromethane 1A1C3v
1729 CBr4 Carbon tetrabromide 1A1Td
1730 SiBr4 Silicon tetrabromide 1A1Td
1731 GeBr4 Germanium tetrabromide   
1732 ClOF3 Chlorine trifluoride oxide 1A'Cs
1733 SF4 Sulfur tetrafluoride 1A1C2v
1734 SeF4 Selenium tetrafluoride   
1735 SCl4 Sulfur tetrachloride   
1736 C2HF3 Trifluoroethylene 1A'Cs
1737 C2HF3+ Trifluoroethylene cation 2A"Cs
1738 CHClCCl2 Trichloroethylene 1A'Cs
1739 HClO4 perchloric acid 1ACs
1740 HSO3F Fluorosulfonic acid 1AC1
1741 CF3OH trifluoromethanol 1A'Cs
1742 CH2ClCCCl 1,3-dichloropropyne   
1743 CHCl2CCH 3,3-dichloropropyne   
1744 CHCl2CHO dichloroacetaldehyde 1AC1
1745 CHCl2CHO dichloroacetaldehyde   
1746 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1747 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1748 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1749 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1750 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1751 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1752 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1753 SiCl3CH3 methyltrichlorosilane 1A1C3v
1754 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1755 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1756 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1757 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1758 CH2FCH2CH2F 1,3-difluoropropane   
1759 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1760 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1761 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1762 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1763 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1764 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1765 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1766 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1767 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1768 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1769 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1770 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1771 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1772 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1773 C2H2N2O Furazan   
1774 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1775 NH3BF3 Amminetrifluoroboron 1A1C3v
1776 C6H2 hexatriyne 1ΣgD∞h
1777 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1778 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1779 C6H4 Benzyne 1A1C2v
1780 C6H5 phenyl 2A1C2v
1781 C6H5- phenyl anion 1A1C2v
1782 C6H6 Prismane   
1783 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1784 C6H6 2,4-Hexadiyne 1A1'D3h
1785 C6H6 Benzene 1A1gD6h
1786 C6H6 Benzvalene 1A1C2v
1787 C6H6 Dewar Benzene   
1788 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1789 C6H6 Trimethylenecycopropane 1A'D3h
1790 C6H7+ benzene, protonated 1A1C2v
1791 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1792 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1793 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1794 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1795 C6H8 1,4-Cyclohexadiene 1AgC2v
1796 C6H8 3-Methylenecyclopentene 1AC1
1797 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1798 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1799 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1800 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1801 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1802 C6H10 1,4-Hexadiene, (E)- 1AC1
1803 C6H10 1,4-Hexadiene, (Z)- 1AC1
1804 C6H10 1,5-Hexadiene 1AgC2
1805 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1806 C6H10 1-Hexyne 1A'Cs
1807 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1808 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1809 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1810 C6H10 2-Hexyne 1A'C1
1811 C6H10 3-Hexyne 1A1C2v
1812 C6H10 cyclohexene 1AC2
1813 C6H10 Cyclopentene, 1-methyl- 1AC1
1814 C6H10 Cyclopentene, 3-methyl- 1AC1
1815 C6H10 Cyclopentene, 4-methyl- 1AC1
1816 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1817 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1818 C6H12 (E)-2-Hexene 1AC1
1819 C6H12 (E)-3-methylpent-2-ene 1AC1
1820 C6H12 (E)-hex-3-ene 1AGCi
1821 C6H12 (Z)-3-methylpent-2-ene 1AC1
1822 C6H12 (Z)-hex-2-ene 1AC1
1823 C6H12 (Z)-hex-3-ene 1AC2
1824 C6H12 2,3-dimethylbut-1-ene 1A'C2
1825 C6H12 Cyclohexane 1A1gChair
1826 C6H12 Cyclohexane 1Atwist boat
1827 C6H12 Cyclopentane, methyl- 1AC1
1828 C6H12 Ethylcyclobutane 1AC1
1829 C6H12 hex-1-ene 1A'Cs
1830 C6H14 Butane, 2,2-dimethyl- 1A'C1
1831 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1832 C6H14 Hexane 1AgC2h
1833 C6H14 Pentane, 2-methyl- 1AC1
1834 C6H14 Pentane, 3-methyl- 1A'Cs
1835 C4N2 2-Butynedinitrile 1ΣgD∞h
1836 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1837 C4H2N2 Fumaronitrile 1AgC2h
1838 C2H2N4 sym-tetrazine 1AgD2h
1839 C3H3N3 1,3,5-Triazine 1A1'D3h
1840 CH3N5 5-Aminotetrazole 1AC1
1841 C4H4N2 1,3-Diazine 1A1C2v
1842 C4H4N2 Pyrazine 1AgD2h
1843 C4H4N2 Pyridazine 1A1C2v
1844 C4H4N2 Succinonitrile 1AgC2h
1845 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1846 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1847 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1848 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1849 C5H5N Pyridine 1A1C2v
1850 B3N3H6 borazine 1A1'D3h
1851 C5H6N+ Pyridinium 1A1C2v
1852 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1853 C5H7N (E)-2-Pentenenitrile 1A'Cs
1854 C5H7N (E)-3-Pentenenitrile 1AC1
1855 C5H7N (Z)-2-Pentenenitrile 1AC1
1856 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1857 C5H7N Cyclobutanecarbonitrile 1A'Cs
1858 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1859 C5H9N Butanenitrile, 2-methyl- 1AC1
1860 C5H9N Pentanenitrile 1A'Cs
1861 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1862 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1863 C5H11N Cyclopentanamine 1A'Cs
1864 C5H11N Piperidine 1A'NH equatorial
1865 C5H11N Piperidine 1A'NH axial
1866 C4H12N2 1,2-Butanediamine 1AC1
1867 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1868 Na2CO3 Sodium Carbonate 1A1C2v
1869 C2O4-- oxalate anion 1A1D2d
1870 MgSO4 Magnesium Sulfate 1A1C2v
1871 N2O4 Dinitrogen tetroxide 1AgD2d
1872 C3H2O3 vinylene carbonate   
1873 C2H2O4 Oxalic Acid 1AgC2h
1874 C2H3NO3 Oxamic acid 1A'H out
1875 C2H3NO3 Oxamic acid 1A'H in
1876 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1877 C2H4N2O2 Oxalamide 1AgC2h
1878 C2H4N2S2 Ethanedithioamide 1AGC2h
1879 C2H4CO3 Ethylene carbonate 1A1C2v
1880 C2H4CO3 Ethylene carbonate 1AC2
1881 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1882 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1883 C2H4O4 Formic acid dimer 1AGC2h
1884 C4H5NO 3-Methylisoxazole 1AC1
1885 C4H5NO Isoxazole, 5-methyl- 1AC1
1886 C4H5NS 4-Methylthiazole 1AC1
1887 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1888 C5H6O 2H-Pyran   
1889 C5H6O 2-methylfuran 1A'Cs
1890 C5H6O 3-Methylfuran 1A'Cs
1891 C5H6O Pentadienal   
1892 C5H6S Thiophene, 2-methyl- 1A'Cs
1893 C5H6S Thiophene, 3-methyl- 1A'Cs
1894 C4H6O2 γ–Butyrolactone 1AC1
1895 C4H6O2 2,3-Butanedione 1AgC2h
1896 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1897 C4H6O2 Crotonic Acid 1A'Cs
1898 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1899 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1900 C4H6OS Vinyl sulfoxide 1A'Cs
1901 CH6N4S Carbonothioic dihydrazide 1AC2
1902 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1903 C2H6N2O2 Dimethylnitroamine 1AC1
1904 C3H6O3 1,3,5-Trioxane 1A1C1
1905 C3H6S3 1,3,5-Trithiane 1A1C3v
1906 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1907 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1908 C4H7NO 2-Pyrrolidinone 1AC1
1909 C4H7NO Ethoxyacetonitrile 1A'Cs
1910 C4H7NO Methacrylamide 1AC1
1911 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1912 C3H7ONO Propyl nitrite 1A'Cs
1913 C3H7ONO Propyl nitrite 1AC1
1914 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1915 CH3CH(NH2)COOH Alanine 1AC1
1916 CH3NHCH2COOH Sarcosine 1AC1
1917 NH2CH2CH2COOH β–alanine 1AC1
1918 NH2COOC2H5 Urethane 1AC1
1919 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1920 C5H8O Cyclopentanone 1AC2
1921 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1922 C5H8O Methyl cyclopropyl ketone 1A'Cs
1923 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1924 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1925 NH2CONHC2H5 Urea, ethyl- 1AC1
1926 C4H8O2 1,3-Dioxane 1A'Cs
1927 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1928 C4H8O2 1,4-Dioxane 1AgC2h
1929 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1930 C4H8O2 Ethyl acetate 1A'Cs
1931 C4H8OS s-Ethyl thioacetate 1AC1
1932 C3H8O3 1,2,3-Propanetriol 1AC1
1933 C3H8O2S (Methylsulfonyl)ethane 1AC1
1934 C4H9NO Butanamide 1AC1
1935 C4H9NO Propanamide, 2-methyl- 1AC1
1936 C5H10O 2-Butanone, 3-methyl- 1AC1
1937 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1938 C5H10O 2-methylbutyraldehyde 1AC1
1939 C5H10O 2-Pentanone 1AC1
1940 C5H10O 3-Pentanone 1A1C2v
1941 C5H10O Cyclopentanol 1AC1
1942 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1943 C5H10O Pentanal 1A'C1
1944 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1945 C5H10S 3-Ethylthio-1-propene 1A'C1
1946 C5H10S Cyclopentanethiol 1AC1
1947 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1948 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1949 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1950 C4H10O2 1,3-Butanediol 1AC1
1951 C4H10O2 1,4-Butanediol 1AgC2h
1952 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1953 C4H10OS Diethyl sulfoxide 1AC1
1954 C4H10S2 1,4-Butanedithiol 1AgC2h
1955 C4H11NO Diethylhydroxylamine 1A'Cs
1956 C5H12O 1-Butanol, 2-methyl- 1AC1
1957 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1958 C5H12O 1-Pentanol 1A'Cs
1959 C5H12O 2-Butanol, 3-methyl- 1AC1
1960 C5H12O 2-Pentanol 1AC1
1961 C5H12O 3-Pentanol 1AC1
1962 C5H12O Butane, 1-methoxy- 1A'Cs
1963 C5H12O Propane, 1-ethoxy- 1A'Cs
1964 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1965 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1966 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1967 C5H12S 1-Pentanethiol 1A'C1
1968 C5H12S 1-Propanethiol, 2,2-dimethyl-   
1969 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1970 C5H12S Butane, 1-(methylthio)- 1A'Cs
1971 C5H12S Ethyl propyl sulfide 1A'Cs
1972 C5H12S Propane, 2-(ethylthio)- 1A'C1
1973 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1974 C4F2 difluorobutadiyne   
1975 ClCOClCO Oxalyl chloride 1AGC2h
1976 CF3CN Acetonitrile, trifluoro- 1A1C3v
1977 B2F4 Diboron tetrafluoride 1AGD2h
1978 B2Cl4 Diboron tetrachloride 1A1D2
1979 C2F4 Tetrafluoroethylene 1AgD2h
1980 C2ClF3 Ethene, chlorotrifluoro-   
1981 CF2CCl2 difluorodichloroethylene 1A1C2v
1982 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1983 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1984 C2Cl4 Tetrachloroethylene 1AgD2h
1985 C2Br4 tetrabromoethene   
1986 CF3OF Trifluoromethylhypofluorite 1A'Cs
1987 SiF5- silicon pentafluoride anion   
1988 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1989 PF5 Phosphorus pentafluoride 1A1'D3h
1990 AsF5 Arsenic pentafluoride 1A1'D3h
1991 PCl5 Phosphorus pentachloride 1A1'C4v
1992 SF5 Sulfur pentafluoride 2A1C4v
1993 SF5+ pentafluoro sulfur cation 1A1'D3h
1994 BrF5 bromine pentafluoride 1A1C4v
1995 ClF5 chlorinepentafluoride 1A1C4v
1996 CF3CHO trifluoroacetaldehyde 1A'Cs
1997 CCl3CHO trichloroacetaldehyde 1A'Cs
1998 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1999 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2000 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2001 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2002 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2003 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2004 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2005 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2006 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2007 CF3COOH trifluoroacetic acid 1A'Cs
2008 C4H3ClO Furan, 2-chloro 1A'Cs
2009 C4H3ClO Furan,3-chloro 1A'Cs
2010 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2011 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2012 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2013 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2014 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2015 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2016 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2017 C5H11Cl Pentane, 1-chloro- 1A'Cs
2018 C4H8O2 Butanoic acid 1AC1
2019 C7H7 cycloheptatrienyl radical 2A2C2v
2020 C7H7+ cycloheptatrienyl cation 1A1'D7h
2021 C6H5CH3 toluene 1A'Cs
2022 C7H8 Norbornadiene 1A1C2v
2023 C7H12 Norbornane 1A1C2v
2024 C7H14 cycloheptane 1AC2
2025 C7H16 2-methylhexane 1AC1
2026 C7H16 3-methylhexane 1AC1
2027 C7H16 heptane 1A1C2v
2028 CH(CN)3 tricyanomethane   
2029 HN=C=C(CN)2 Dicyanoketenimine   
2030 C6H5NH2 aniline 1A'Cs
2031 C6H13N cyclohexanamine 1AC1
2032 C6H15N triethylamine 1AC3
2033 C4H2O3 Maleic Anhydride 1A1C2v
2034 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2035 C5H4O2 furfural 1A'OCCO cis
2036 C5H4O2 furfural 1A'OCCO trans
2037 C6H5OH phenol 1A'Cs
2038 C6H6O 2,5-Cyclohexadienone 1A1C2v
2039 HO2CCHNH2CH2OH Serine 1AC1
2040 C5H8O2 Acetylacetone 1AC2
2041 C7H10 Norbornene   
2042 C6H10O cyclohexanone 1A'Cs
2043 C6H12O Oxepane   
2044 C3H7OC3H7 di-n-propyl ether 1A1C2v
2045 C3H7OC3H7 di-n-propyl ether 1AC2
2046 F2CCCF2 tetrafluoroallene   
2047 CF3COO- trifluoro acetate anion 1A'Cs
2048 CF3COF trifluoroacetyl fluoride 1A'Cs
2049 PF6 Hexafluorophosphate neutral 2B2C2v
2050 PF6- Hexafluorophosphate ion 1A1GOh
2051 SF6 Sulfur Hexafluoride 1A1GOh
2052 SeF6 Selenium hexafluoride 1A1GOh
2053 SF5Cl sulfur chloropentafluoride 1A1C4v
2054 CF3CHF2 pentafluoroethane 1A'Cs
2055 C6H5F Fluorobenzene 1A1C2v
2056 C6H5Cl chlorobenzene 1A1C2v
2057 C6H5Br bromobenzene 1A1C2v
2058 C8H6 Calicene 1A1C2v
2059 C6H5CCH phenylacetylene 1A1C2v
2060 C8H6 benzocyclobutadiene 1A1C2v
2061 C8H6 Pentalene 1AgC2h
2062 C6H5CHCH2 Styrene 1A'Cs
2063 C8H8 cubane 1A1GOh
2064 C8H8 cyclooctatetraene 1A1D2d
2065 C6H5CH2CH3 Ethylbenzene 1A'Cs
2066 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2067 C8H14 Bicyclo[2.2.2]octane 1A1D3
2068 C8H16 cyclooctane 1A1D4d
2069 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2070 C8H18 Octane 1AGC2h
2071 C6H5CN phenyl cyanide 1A1C2v
2072 C6H12N2 Triethylenediamine 1A1'D3h
2073 C6H12N2 Triethylenediamine 1A1D3
2074 S4N4 Tetrasulfur tetranitride   
2075 S8 Octasulfur 1A1D4d
2076 C6H4O2 parabenzoquinone 1AgD2h
2077 C6H5CHO benzaldehyde 1A'Cs
2078 C6H5OCH3 Anisole 1A'Cs
2079 C5H9NO2 Proline 1AC1
2080 C6H12O2 Methyl pivalate 1AC1
2081 C6H12O2 Hexanoic acid 1A1Cs
2082 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2083 C4F4 tetrafluorcyclobutadiene 1AGC2h
2084 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2085 CF3CF2Cl pentafluorochloroethane 1A'Cs
2086 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2087 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2088 C2F6 hexafluoroethane 1A1gD3d
2089 C2Cl6 hexachloroethane 1A1gD3d
2090 C6H4F2 orthodifluorobenzene 1A1C2v
2091 C6H4F2 1,4-difluorobenzene 1AgD2h
2092 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2093 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2094 C6H4Cl2 1,4-dichlorobenzene   
2095 C6H5NO nitrosobenzene 1A'Cs
2096 C9H8 Indene 1A'Cs
2097 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2098 C9H12 n-propyl benzene 1A'Cs
2099 C9H20 Nonane 1A1C2v
2100 C(CN)4 tetracyanomethane 1A1Td
2101 C5H4N4 purine 1ACs
2102 C8H7N Indole 1A'Cs
2103 C3H3N3O3 cyanuric acid 1A1'D3h
2104 C6H5NO2 Nitrobenzene 1A1C2v
2105 C6H5COOH benzoic acid 1A'Cs
2106 CH3COC6H5 acetophenone 1AC1
2107 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2108 C3F6 hexafluoropropene   
2109 C6H3F3 Benzene trifluoride 123 1A1C2v
2110 C8H18O 1-Octanol   
2111 C10H8 Azulene 1A1C2v
2112 C10H8 naphthalene 1AgD2h
2113 C10H10 bullvalene   
2114 C10H16 adamantane 1A1Td
2115 C6N4 Tetracyanoethylene 1AGD2h
2116 C10H22 Decane 1AGC2h
2117 C4F6 perfluorobutadiene 1AgC2h
2118 C4F6 perfluorobutadiene 1AC2
2119 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2120 C3F8 perfluoropropane 1A1C2v
2121 B12H12-- Dodecahydrododecaborate(2-)   
2122 C12H8 biphenylene 1AgD2h
2123 C12H10 Heptalene 1AC2
2124 C6H12O6 Inositol 1A1GD3d
2125 C6F6 hexafluorobenzene 1A1GD6h
2126 S2F10 disulphur decafluoride   
2127 C13H10 Fluorene   
2128 C14H10 Anthracene 1AgD2h
2129 C14H14 Bibenzyl 1AC2
2130 C12H10N2 azobenzene 1AGC2h
2131 C6H5COC6H5 benzophenone 1AC2
2132 C16H10 Pyrene 1AgD2h
2133 C19H16 Triphenylmethane 1AC3
2134 C24H12 Coronene 1A1GD6h
2135 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H3+ hydrogen trimer cation h3+  
5 HeH Helium hydride heh  
6 Cu Copper atom cu  
7 KH+ Potassium hydrogen cation kh+  
8 Ca+ Calcium atom cation ca+  
9 Zn- Zinc atom anion zn-  
10 Zn+ Zinc atom cation zn+  
11 AlH4- Aluminum tetrahydride anion alh4-  
12 Ti- Titanium atom anion ti-  
13 Ti+ Titanium atom cation ti+  
14 Sn Tin atom sn  
15 Sn+ Tin cation sn+  
16 SnH4 Stannane snh4  
17 Sb Antimony atom sb  
18 SbH Antimony monohydride sbh  
19 SbH3 Stibine sbh3  
20 Cr Chromium atom cr  
21 Te Tellurium atom te  
22 Te+ Tellurium atom cation te+  
23 TeH Telluryl radical teh  
24 H2Te Hydrogen Telluride h2te  
25 Mn Manganese atom mn  
26 I Iodine atom iodine  
27 I- Iodine atom anion iodine-  
28 I+ Iodine atom cation iodine+  
29 HI Hydrogen iodide hi  
30 HI+ Hydrogen iodide cation hi+  
31 H2F+ dihydrogen fluoride cation h2f+  
32 H2I+ Iodonium h2i+  
33 Fe Iron atom fe  
34 Xe Xenon atom xe  
35 NeH neon hydrogen neh  
36 XeH+ Xenon, protonated xeh+  
37 Co Cobalt atom cobalt  
38 Ni Nickel atom ni  
39 Cu2 Copper diatomic cu2  
40 CuCH3 monomethyl copper cuch3  
41 TiN Titanium mononitride tin  
42 SbN Antimony nitride sbn  
43 HNB hydrogen nitrogen boron hnb  
44 LiO+ lithium oxide cation lio+  
45 NaO+ sodium oxide cation nao+  
46 KO Potassium monoxide ko  
47 KO+ Potassium monoxide cation ko+  
48 TeO Tellurium monoxide teo  
49 Te2 Tellurium diatomic te2  
50 CaOH Calcium monohydroxide caoh  
51 CH3SeH Methane selenol ch3seh  
52 H2ONH3 Water Ammonia Dimer h2onh3  
53 LiI Lithium Iodide lii  
54 NaI Sodium Iodide nai  
55 KI Potassium Iodide ki  
56 BeF+ Beryllium monofluoride cation bef+  
57 ZnF- Zinc monofluoride anion znf-  
58 ZnF+ Zinc monofluoride cation znf+  
59 AlI Aluminum monoiodide ali  
60 SbF Antimony monofluoride sbf  
61 SbCl Antimony monochloride sbcl  
62 IO Iodine monoxide io  
63 IF Iodine monofluoride if  
64 ICl Iodine monochloride icl  
65 IBr Iodine monobromide ibr  
66 I2 Iodine diatomic i2  
67 I2+ Iodine diatomic cation i2+  
68 HOI Hypoiodous acid hoi  
69 FHF Hydrogen difluoride fhf  
70 H2F2 Hydrogen fluoride dimer h2f2  
71 CH3I methyl iodide ch3i  
72 SiH3I Silyl Iodide sih3i  
73 CuCN Copper cyanide cucn  
74 N3- azide anion n3-  
75 HCNN diazomethyl radical hcnn  
76 NH2BHNH2 diaminoborane nh2bhnh2  
77 NH2CH2NH3+ diaminoethane, protonated pdam  
78 SCN- thiocyanide anion scn-  
79 SCTe Carbon sulfide Telluride scte  
80 TeO2 Tellurium Dioxide teo2  
81 CS2H+ Carbon disulfide, protonated cs2h+  
82 HCO2- formate anion hco2-  
83 HNNO nitrosoazane hnno  
84 HCCOH ethynol hccoh  
85 CH3CO- Acetyl anion ch3co-  
86 CH3OO methylperoxy radical ch3oo  
87 NH3CHO+ Formamide, N-Protonated nh3cho+  
88 ICN Cyanogen iodide icn  
89 CaF2 Calcium difluoride caf2  
90 INO Nitrosyl iodide ino  
91 ClOO chloroperoxy radical cloo  
92 I3- triiodide i3-  
93 CH2FCl fluorochloromethane ch2fcl  
94 CH2FI fluoroiodomethane ch2fi  
95 CH2ClI chloroiodomethane ch2cli  
96 CH2BrI bromoiodomethane ch2bri  
97 CH2I2 Diiodomethane ch2i2  
98 CH2CHF+ fluoroethene cation ch2chf+  
99 C2H3I Vinyl iodide c2h3i  
100 CH3SiFH2 fluoromethylsilane ch3sifh2  
101 C2H5I Ethyl iodide c2h5i  
102 XeF2 Xenon difluoride xef2  
103 B(CH3)3 trimethylborane bme3  
104 SiH(CH3)3 trimethylsilane trimsi  
105 HCCCN Cyanoacetylene hcccn  
106 C3H7N Azetidine azet  
107 Li2O2 dilithium dioxide li2o2  
108 CO3-- carbonate co3--  
109 TeO3 Tellurium trioxide teo3  
110 C2H2CO cyclopropenone c2h2co  
111 HCCCHO 2-propynal hcccho  
112 C2H2O2+ Ethanedial cation c2h2o2+  
113 H2CS3 thiocarbonic acid h2cs3  
114 CH3COO- acetate anion ch3coo-  
115 C3H4O 2-Propyn-1-ol c107197  
116 C3H4O allenol c9000071  
117 C3H4O Methylketene c6004440  
118 NH2CONH2+ Urea cation urea+  
119 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
120 CH3COHCH3+ acetone, protonated acetoneh+  
121 CH3SCH2CH3 Ethane, (methylthio)- etsme  
122 H2OCH3OCH3 water dimethylether dimer h2och3och3  
123 Na2F2 Sodium Fluoride Dimer na2f2  
124 AlBr3 Aluminum Bromide albr3  
125 ClO3 Chlorine trioxide clo3  
126 ClO3- chlorate anion clo3-  
127 BrO3- Bromate anion bro3-  
128 SOCl2 thionyl chloride socl2  
129 SbF3 Antimony Trifluoride sbf3  
130 SbCl3 Antimony Trichloride sbcl3  
131 AsBr3 Arsenic tribromide asbr3  
132 NI3 Nitrogen triiodide ni3  
133 PI3 Phosphorus triiodide pi3  
134 IF3 iodone trifluoride if3  
135 CHF2Cl difluorochloromethane chf2cl  
136 CHFCl2 fluorodichloromethane chfcl2  
137 CHF2I difluoroiodomethane chf2i  
138 CHFClI fluorochloroiodomethane chfcli  
139 CHCl2I dichloroiodomethane chcl2i  
140 CHI3 Iodoform chi3  
141 C2H2Br2 1,1-dibromoethene c2h2br2  
142 CH2FCHO Fluoroacetaldehyde ch2fcho  
143 CH2CFCH3 2-fluoropropene 2fpro  
144 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
145 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
146 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
147 C3H9O+ trimethyl oxonium cation c3h9o+  
148 C5H7 1,3-pentadienyl radical pdyl  
149 CH3CCCH2CH3 2-Pentyne 2pentyne  
150 Si(CH3)4 tetramethylsilane tms  
151 C2H3N3 1H-1,2,4-Triazole c288880  
152 C4H5N 2H-pyrrole pyrrole2  
153 C4H5N 3H-pyrrole pyrrole3  
154 CH2CHCH2CN Allylcyanide ch2chch2cn  
155 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
156 PO4--- phosphate po4---  
157 SO4-- sulfate so4--  
158 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
159 CH3C(O)OO acetyl peroxy radical ch3coo2  
160 C4H4O+ Furan cation furan+  
161 C3H4O2 propanedial propanedial  
162 C3H4O2 propenalol propenalol  
163 C4H6O cis-2-butenal butenal2c  
164 C4H6O Furan, 2,5-dihydro- furan25h  
165 C3H6O2 1,3-Dioxolane dioxolane  
166 C4H8O Furan, tetrahydro- thf  
167 C4H10O+ 1-Butanol cation butanol1+  
168 ClO4- perchlorate anion clo4-  
169 BF4- tetrafluoroboron anion bf4-  
170 CCl4+ Carbon tetrachloride cation ccl4+  
171 CF3I trifluoroiodomethane cf3i  
172 CCl3I trichloroiodomethane ccl3i  
173 CFClBrI fluorochlorobromoiodomethane cfclbri  
174 CF2I2 difluorodiiodomethane cf2i2  
175 CCl2I2 dichlorodiiodomethane ccl2i2  
176 CBr3I tribromoiododmethane cbr3i  
177 CI4 tetraiodomethane ci4  
178 SiI4 silicon tetraiodide sii4  
179 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
180 CHClCCHCl 1,3-dichloroallene chclcchcl  
181 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
182 NH3BCl3 Amminetrichloroboron nh3bcl3  
183 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
184 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
185 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
186 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
187 C4H9F 1-fluorobutane butaf1  
188 CH3CHFCH2CH3 2-fluorobutane butaf2  
189 XeF4 Xenon tetrafluoride xef4  
190 C6H6 3,4-Dimethylenecyclobutene cb34m  
191 C6H6+ Benzene cation c6h6+  
192 C6H8 1,3-Cyclohexadiene cyhexadiene13  
193 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
194 C6H12 2,3-dimethyl-but-2-ene tmeet  
195 C6H12 3-methylenepentane c760214  
196 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
197 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
198 C5H5N E-2,4-pentadienenitrile bdcn  
199 C6H6 Fulvene fulvene  
200 Li2CO3 Lithium Carbonate li2co3  
201 C4H4O2 2(5H)-Furanone furanone  
202 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
203 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
204 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
205 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
206 HCONH2CN2H4 formamide aminomethanimine dimer d13  
207 C5H12S 2-Butanethiol, 2-methyl- c1679090  
208 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
209 C2F4+ Tetrafluoroethylene cation c2f4+  
210 C2FCl3 fluorotrichloroethene c2fcl3  
211 SbCl5 Antimony pentachloride sbcl5  
212 IF5 pentafluoroiodine if5  
213 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
214 C6H5CH2 benzyl radical benzyl  
215 C7H8 cycloheptatriene cht  
216 C7H8 Quadricyclane qucy  
217 C6H7N 2-Methylpyridine mp  
218 N2O5 Dinitrogen pentoxide n2o5  
219 C5H5NO 2(1H)-Pyridinone c72762006  
220 C5H5NO 2(3H)-Pyridinone c9000048  
221 C5H5NO 2(5H)-Pyridinone c9000037  
222 C5H5NO 2-Pyridinol c109104  
223 C5H5NO 3(2H)-Pyridinone c9000004  
224 C5H5NO 3(4H)-Pyridinone c9000026  
225 C5H5NO 3(6H)-Pyridinone c9000015  
226 C5H5NO 3-Pyridinol c109002  
227 C5H5NO 4(1H)-Pryidinone c9000060  
228 C5H5NO 4(3H)-Pryidinone c9000059  
229 C5H5NO 4-Pyridinol c626642  
230 C6H6O 2,4-Cyclohexadienone c24599573  
231 C6H5SH Benzenethiol phsh  
232 C4H8O2S Sulfolane sulfolane  
233 CH(C2H3)3 trivinyl methane tvm  
234 C6H12O hexanal c6h12o  
235 CF3COCl trifluoroacetyl chloride cf3cocl  
236 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
237 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
238 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
239 CCl3CHCl2 pentachloroethane ccl3chcl2  
240 CH3C6H4CH3 meta-xylene mxylene  
241 CH3C6H4CH3 paraxylene pxylene  
242 C4O4-- squarate dianion c4o4--  
243 C4H4N2O2 Uracil uracil  
244 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
245 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
246 IF7 Iodine heptafluoride if7  
247 C6H4F2 metadifluorobenzene mdfb  
248 Fe(CO)5 Iron pentacarbonyl ipc  
249 Fe(C5H5)2 ferrocene fecp2  
250 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
251 C12H8 Acenaphthylene acenaph  
252 C12H10 biphenyl biphenyl  
253 C14H10 Phenanthrene phenanthrene  
254 C18H12 Tetracene tetracene