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List of which calculations are completed at MP3 /6-31+G**

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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 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 H3+ hydrogen trimer cation 1A1'D3h
10 He Helium atom 1SKh
11 He Helium atom   
12 He- Helium atom anion 2SKh
13 He+ Helium atom cation 2SKh
14 HeH Helium hydride 2ΣC∞v
15 HeH+ Helium hydride cation 1ΣC∞v
16 He2+ helium diatomic cation 2ΣuD∞h
17 Li Lithium atom 2SKh
18 Li- Lithium atom anion 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 K Potassium atom 2SKh
22 K- Potassium atom anion 1SKh
23 K+ Potassium atom cation 1SKh
24 Cu Copper atom 2SKh
25 Cu- Copper atom anion 1SKh
26 Cu+ Copper atom cation 1SKh
27 LiH Lithium Hydride 1ΣC∞v
28 LiH- lithium hydride anion 2ΣC∞v
29 LiH+ lithium hydride cation 2ΣC∞v
30 NaH sodium hydride 1ΣC∞v
31 NaH- sodium hydride anion 2ΣC∞v
32 NaH+ sodium hydride cation 2ΣC∞v
33 KH Potassium hydride 1ΣC∞v
34 KH+ Potassium hydrogen cation 2ΣC∞v
35 CuH Copper monohydride 1ΣC∞v
36 Be Beryllium atom 1SKh
37 Be- Beryllium atom anion 2PKh
38 Be+ Beryllium atom cation 2SKh
39 Mg Magnesium atom 1SKh
40 Mg- Magnesium atom anion 2PKh
41 Mg+ Magnesium atom cation 2SKh
42 Ca Calcium atom 1SKh
43 Ca- Calcium atom anion 2DKh
44 Ca+ Calcium atom cation 2SKh
45 Zn Zinc atom 1SKh
46 Zn- Zinc atom anion 2PKh
47 Zn+ Zinc atom cation 2SKh
48 BeH beryllium monohydride 2ΣC∞v
49 BeH- berylium monohydride anion 1ΣC∞v
50 BeH+ beryllium monohydride cation 1ΣC∞v
51 MgH magnesium monohydride 2ΣC∞v
52 MgH- magnesium monohydride anion 1ΣC∞v
53 MgH+ magnesium monohydride cation 1ΣC∞v
54 CaH Calcium monohydride 2ΣC∞v
55 CaH+ Calcium monohydride cation 2ΣC∞v
56 TiH Titanium monohydride 4ΦC∞v
57 ZnH Zinc monohydride 2ΣC∞v
58 ZnH+ Zinc, protonated   
59 BeH2 beryllium dihydride 1ΣgD∞h
60 BeH2+ Beryllium dihydride cation 2ΣC∞v
61 BeH2+ Beryllium dihydride cation 2ΣuD∞h
62 BeH2+ Beryllium dihydride cation   
63 MgH2 magnesium dihydride 1ΣgD∞h
64 CaH2 Calcium Hydride 1ΣgD∞h
65 ZnH2 Zinc hydride 1ΣgD∞h
66 B Boron atom 2PKh
67 B Boron atom 4PKh
68 B- Boron atom anion 3PKh
69 B+ Boron atom cation 1SKh
70 Al Aluminum atom 2PKh
71 Al- Aluminum atom anion 3PKh
72 Al- Aluminum atom anion 1DKh
73 Al+ Aluminum atom cation 1SKh
74 Sc Scandium atom 2DKh
75 Sc+ Scandium cation 3DKh
76 Ga Gallium atom 2P 
77 Ga- Gallium atom anion 3POh
78 Ga+ Gallium atom cation 1S 
79 BH Boron monohydride 1ΣC∞v
80 BH Boron monohydride 3ΠC∞v
81 BH- boron monohydride anion 2ΠC∞v
82 BH- boron monohydride anion 4ΣC∞v
83 BH+ boron monohydride cation 2ΣC∞v
84 AlH aluminum monohydride 1ΣC∞v
85 AlH- aluminum monohydride anion 2ΠC∞v
86 AlH+ aluminum monohydride cation 2ΣC∞v
87 ScH Scandium monohydride 1ΣC∞v
88 ScH+ Scandium monohydride cation 2ΣC∞v
89 GaH Gallium monohydride 1ΣC∞v
90 GaH+ Gallium monohydride cation 2ΣC∞v
91 BH2 boron dihydride 2A1C2v
92 BH2- boron dihydride anion 3B1C2v
93 BH2- boron dihydride anion 1A1C2v
94 BH2+ Boron dihydride cation 1ΣgD∞h
95 AlH2 aluminum dihydride 2A1C2v
96 AlH2- aluminum dihydride anion 1A1C2v
97 AlH2+ aluminum dihydride cation 1ΣgD∞h
98 BH3 boron trihydride 1A1'D3h
99 BH3- boron trihydride anion 2A2"D3h
100 BH3- boron trihydride anion 2A1C3v
101 BH3+ boron trihydride cation 2E'D3h
102 BH3+ boron trihydride cation 2B2C2v
103 BH3+ boron trihydride cation  C2v
104 AlH3 aluminum trihydride 1A1'D3h
105 AlH3- aluminum trihydride anion 2A2"D3h
106 AlH3- aluminum trihydride anion  C3v
107 AlH3+ aluminum trihydride cation 2ED3h
108 AlH3+ aluminum trihydride cation 2A1C2v
109 ScH3 Scandium trihydride 1A1'D3h
110 ScH3 Scandium trihydride 1A1C3v
111 GaH3 Gallium trihydride 1A1'D3h
112 BH4 borohydride 2B2C2v
113 BH4- borohydride anion 1A1Td
114 AlH4- Aluminum tetrahydride anion 1A1Td
115 C Carbon atom 3P0Kh
116 C Carbon atom 3P1Kh
117 C- Carbon atom anion 2DKh
118 C+ Carbon atom cation 2PKh
119 Si Silicon atom 3PKh
120 Si Silicon atom 1SKh
121 Si- Silicon atom anion 4SKh
122 Si+ Silicon atom cation 2PKh
123 Ti Titanium atom 3FKh
124 Ge Germanium atom 3PKh
125 Ge+ Germanium cation 2PKh
126 CH Methylidyne 2Π1/2C∞v
127 CH Methylidyne 4Σ-C∞v
128 CH- methylidyne anion 3ΣC∞v
129 CH+ Methylidyne cation 1ΣC∞v
130 SiH Silylidyne 2ΠC∞v
131 SiH- silicon monohydride anion 3ΣC∞v
132 SiH+ silicon monohydride cation 1ΣC∞v
133 GeH germylidene 2ΠC∞v
134 GeH+ Germaniun monohyrdide cation 1ΣC∞v
135 CH2 Methylene 3B1C2v
136 CH2 Methylene 3ΣGD∞h
137 CH2 Methylene 1A1C2v
138 CH2- methylene anion 2B1C2v
139 CH2+ methylene cation 2A1C2v
140 CH2+ methylene cation 2ΠD∞h
141 SiH2 silicon dihydride 1A1C2v
142 SiH2 silicon dihydride 3B1C2v
143 SiH2- silicon dihydride anion 2B1C2v
144 SiH2+ silicon dihydride cation 2A1C2v
145 GeH2 germylene 1A1C2v
146 GeH2- germylene anion 2B1C2v
147 CH3 Methyl radical 2A1D3h
148 CH3- methyl anion 1A1C3v
149 CH3+ methyl cation 1A1'D3h
150 SiH3 Silyl radical 2A1C3v
151 SiH3- Silyl anion 1A1C3v
152 SiH3+ Silyl cation 1A1'D3h
153 GeH3 Germyl radical 2A1C3v
154 GeH3+ germyl cation 1A1'D3h
155 CD4 methane-d4 1A1Td
156 CH2D2 methane-d2 1A1C2v
157 CH3D methane-d 1A1C3v
158 CH4 Methane 1A1Td
159 CH4- Methane anion 2A1Td
160 CH4- Methane anion 2A1C3v
161 CH4+ Methane cation 2B1C2v
162 CH4+ Methane cation 2T2Td
163 CHD3 methane-d3 1A1C3v
164 SiH2D2 silane-d2   
165 SiH4 Silane 1A1Td
166 SiH4+ Silane cation 2B1C2v
167 GeH4 Germane 1A1Td
168 SiH5+ Silane, protonated   
169 N Nitrogen atom 4SKh
170 N Nitrogen atom 2DKh
171 N- Nitrogen atom anion 3SKh
172 N+ Nitrogen atom cation 3PKh
173 P Phosphorus atom 4SKh
174 P- Phosphorus atom anion 3PKh
175 P+ Phosphorus atom cation 3PKh
176 V Vanadium atom 4FKh
177 V+ Vanadium atom cation 5DKh
178 As Arsenic atomic 4SKh
179 As- Arsenic anion 3PKh
180 As+ Arsenic cation 3PKh
181 NH Imidogen 3Σ-C∞v
182 NH Imidogen 1Σ+C∞v
183 NH- Imidogen anion 2ΠC∞v
184 NH+ imidogen cation 2ΠC∞v
185 PH phosphorus monohydride 3Σ-C∞v
186 PH phosphorus monohydride 1ΔC∞v
187 PH- phosphorus monohydride anion 2ΠC∞v
188 PH+ phosphorus monohydride cation 2ΠC∞v
189 AsH Arsenic monohydride 3ΣC∞v
190 AsH Arsenic monohydride 1ΣC∞v
191 AsH+ Arsenic monohydride cation 2ΠC∞v
192 ND2 Amidogen-d2 2B1C2v
193 NH2 Amino radical 2B1C2v
194 NH2- amino anion 1A1C2v
195 NH2+ Amino cation 3B1C2v
196 NH2+ Amino cation 1A1C2v
197 PH2 Phosphino radical 2B1C2v
198 PH2- Phosphino anion 1A1C2v
199 PH2+ Phosphino cation 1A1C2v
200 AsH2 Arsenic dihydride 2A1C2v
201 AsH2+ Arsenic dihydride cation 1A1C2v
202 ND3 Ammonia-d3 1A1C3v
203 NH3 Ammonia 1A1C3v
204 NH3- Ammonia anion 2A1C3v
205 NH3+ ammonia cation 2A2"D3h
206 PH3 Phosphine 1A1C3v
207 PH3+ Phosphine cation 2A1C3v
208 AsH3 Arsine 1A1C3v
209 AsH3+ Arsine cation 2A1C3v
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 Se Selenium atom 3PKh
221 Se- Selenium atom anion 2PKh
222 Se+ Selenium atom cation 4SKh
223 DO Hydroxyl-d 2ΠC∞v
224 OH Hydroxyl radical 2ΠC∞v
225 OH- hydroxide anion 1ΣC∞v
226 OH+ hydoxyl cation 3ΣC∞v
227 OH+ hydoxyl cation 3ΠC∞v
228 OH+ hydoxyl cation 1ΣC∞v
229 DS Mercapto-d 2ΠC∞v
230 HS Mercapto radical 2ΠC∞v
231 HS- mercapto anion 1ΣC∞v
232 HS+ sulfur monohydride cation 3ΣC∞v
233 CrH Chromium hydride 6ΣC∞v
234 CrH+ Chromium hydride cation 5ΣC∞v
235 HSe Selenium monohydride 2ΠC∞v
236 HSe- selenium monohydride anion 1ΣC∞v
237 HSe+ selenium monohydride cation 3ΣC∞v
238 HSe+ selenium monohydride cation 1ΣC∞v
239 D2O Deuterium oxide 1A1C2v
240 H2O Water 1A1C2v
241 H2O- water anion 2A1C2v
242 H2O- water anion 2A'Cs
243 H2O+ water cation 2B1C2v
244 HDO Water-d1 1A1C2v
245 D2S Hydrogen sulfide-d2 1A1C2v
246 H2S Hydrogen sulfide 1A1C2v
247 H2S- Hydrogen sulfide anion 2B2C2v
248 H2S- Hydrogen sulfide anion 2A'Cs
249 H2S+ Hydrogen sulfide cation 2B1C2v
250 H2Se Hydrogen selenide 1A1C2v
251 H2Se+ Hydrogen selenide cation 2B1C2v
252 H3O+ hydronium cation 1A1C3v
253 H3S+ Sulfonium cation 1A1C3v
254 H3Se+ Hydrogen Selenide, protonated 1A1C3v
255 F Fluorine atom 2PKh
256 F- Fluorine atom anion 1SKh
257 F+ Fluorine atom cation 3SKh
258 F+ Fluorine atom cation 1DKh
259 Cl Chlorine atom 2PKh
260 Cl- Chlorine atom anion 1SKh
261 Cl+ Chlorine atom cation 3PKh
262 Cl+ Chlorine atom cation 1DKh
263 Br Bromine atom 2PKh
264 Br- Bromine atom anion 1SKh
265 Br+ Bromine atom cation 3PKh
266 DF Hydrofluoric acid-d 1ΣC∞v
267 HF Hydrogen fluoride 1ΣC∞v
268 HF- hydrogen fluoride anion 2ΣC∞v
269 HF+ hydrogen fluoride cation 2ΠC∞v
270 DCl Hydrochloric acid-d 1ΣC∞v
271 HCl Hydrogen chloride 1ΣC∞v
272 HCl- hydrogen chloride anion 2ΣC∞v
273 HCl+ hydrogen chloride cation 2ΠC∞v
274 HBr hydrogen bromide 1ΣC∞v
275 HBr- hydrogen bromide anion 2ΣC∞v
276 HBr+ hydrogen bromide cation 2ΠC∞v
277 H2F+ dihydrogen fluoride cation 1A1C2v
278 H2Cl+ dihydrogen monochloride cation 1A1C2v
279 H2Br+ protonated hydrogen bromide 2A1C2v
280 Ne Neon atom 1SKh
281 Ne Neon atom   
282 Ne- Neon atom anion 2SKh
283 Ne+ Neon atom cation 2PKh
284 Ar Argon atom 1SKh
285 Ar- Argon atom anion 2SKh
286 Ar+ Argon atom cation 2PKh
287 Kr Krypton atom 1SKh
288 Kr+ Krypton cation 2PKh
289 HeLi+ Helium Lithium cation   
290 NeH neon hydrogen 2ΣC∞v
291 NeH+ neon hydrogen cation 1ΣC∞v
292 ArH+ Argon hydride cation 1ΣC∞v
293 KrH+ Protonated Krypton 1ΣC∞v
294 H2Ar H2 Ar dimer 1ΣC∞v
295 Li2 Lithium diatomic 1ΣgD∞v
296 Li2 Lithium diatomic 3ΣuD∞v
297 Li2- lithium diatomic anion 2ΣuD∞h
298 NaLi lithium sodium 1ΣC∞v
299 NaLi- lithium sodium anion 2ΣC∞v
300 LiK Lithium Potassium 1ΣC∞v
301 Na2 Sodium diatomic 1ΣgD∞h
302 Na2- sodium diatomic anion 2ΣuD∞h
303 Na2+ sodium diatomic cation 2ΣgD∞h
304 NaK Sodium Potassium 1ΣC∞v
305 NaK+ Sodium Potassium diatomic cation 1
306 K2 Potassium diatomic 1ΣgD∞h
307 Cu2 Copper diatomic 1ΣgD∞h
308 LiBe Lithium Beryllium 2ΣC∞v
309 LiMg Lithium magnesium 2ΣC∞v
310 NaBe Sodium Beryllium 2ΣC∞v
311 NaMg Sodium Magnesium 2ΣC∞v
312 Be2 Beryllium diatomic 1ΣgD∞h
313 Be2 Beryllium diatomic 3ΠgD∞h
314 Be2- Beryllium diatomic anion 2ΠuD∞h
315 Be2+ Beryllium diatomic cation 2ΣuD∞h
316 BeMg Beryllium Magnesium 1ΣC∞v
317 Mg2 Magnesium diatomic 1ΣgD∞h
318 Mg2- magnesium diatomic anion 2ΠUD∞h
319 Mg2+ magnesium diatomic cation 2ΣuD∞h
320 Ca2 Calcium diatomic 1ΣGD∞h
321 LiB Lithium boride 3ΠC∞v
322 LiAl Lithium Aluminum   
323 NaAl Sodium aluminum 1ΣC∞v
324 BeB Beryllium monoboride 2ΠC∞v
325 B2 Boron diatomic 3ΣgD∞h
326 B2 Boron diatomic 1ΣgD∞h
327 B2 Boron diatomic 5ΣuD∞h
328 B2- Boron diatomic anion 4ΣgD∞h
329 B2+ Boron diatomic cation 2ΠD∞h
330 BAl Boron Aluminum 3ΣC∞v
331 Al2 Aluminum diatomic 3ΣgD∞h
332 Al2 Aluminum diatomic 1ΣgD∞h
333 Al2- aluminum diatomic anion 4ΣgD∞h
334 Al2+ aluminum diatomic cation 2ΣgD∞h
335 AlGa Aluminum Gallium 3ΣC∞v
336 AlGa Aluminum Gallium 1ΣC∞v
337 Ga2 Gallium diatomic 3Piu 
338 HBBH Diborane(2) 3ΣGD∞h
339 LiBH4 Lithium borohydride 1A1C3v
340 B2H4 Diborane(4) D2d 1A1D2d
341 HBHHBH Diborane(4) C2V 1A1C2v
342 B2H6 Diborane 1AgD2h
343 B2H6+ Diborane cation   
344 Al2H6 dialane 1AGD2h
345 Ga2H6 digallane 1AGD2h
346 LiC Lithium Carbide 4ΣC∞v
347 BeC Beryllium Carbide 3Σ-C∞v
348 BeC Beryllium Carbide   
349 CaC Calcium monocarbide   
350 BC boron monocarbide 4Σ-C∞v
351 BC boron monocarbide 2ΠC∞v
352 BC- boron monocarbide anion 3ΠuC∞v
353 BC- boron monocarbide anion 1Σg+C∞v
354 BC+ boron monocarbide cation 3ΣC∞v
355 BC+ boron monocarbide cation 1ΣC∞v
356 AlC Aluminum carbide 4ΣC∞v
357 BSi Boron silicide 4ΣC∞v
358 BSi Boron silicide 2ΣC∞v
359 C2 Carbon diatomic 1Σg+D∞h
360 C2 Carbon diatomic 3ΠuD∞h
361 C2 Carbon diatomic 3Σg- 
362 C2- carbon diatomic anion 2ΣgD∞h
363 C2+ carbon diatomic cation 4ΣgD∞h
364 C2+ carbon diatomic cation 2ΠD∞h
365 SiC silicon monocarbide 3ΣC∞v
366 SiC silicon monocarbide 1ΣC∞v
367 SiC- silicon monocarbide anion 2ΣgC∞v
368 SiC+ silicon monocarbide cation 2ΠC∞v
369 Si2 Silicon diatomic 3ΣgD∞h
370 Si2 Silicon diatomic 1ΣgD∞h
371 Si2- silcon diatomic anion 2ΣgD∞h
372 Si2+ silcon diatomic cation 2ΠD∞h
373 GeC Germanium monocarbide 1ΣC∞v
374 GeC Germanium monocarbide   
375 SiGe Silicon Germanium   
376 Ge2 Germanium diatomic 3ΣgD∞h
377 Ge2 Germanium diatomic 1ΣGD∞h
378 C2H Ethynyl radical 2ΣC∞v
379 C2H- Ethynyl anion 1ΣC∞v
380 C2H+ Ethynyl cation 3ΠC∞v
381 C2H+ Ethynyl cation 1ΣC∞v
382 ZnCH2 Zinc methylene 3B1C2v
383 ZnCH2 Zinc methylene 1A1C2v
384 ZnCH2 Zinc methylene 1A'Cs
385 C2H2 Acetylene 1ΣgD∞h
386 C2H2+ acetylene cation 2ΠuD∞h
387 C2H2+ acetylene cation   
388 CCH2 vinylidene 1A1C2v
389 CCH2 vinylidene 3B2C2v
390 H2CC- vinylidene anion   
391 HCCH- acetylene anion   
392 HCCH- acetylene anion   
393 CH3Li methyl lithium 1A1C3v
394 CuCH3 monomethyl copper 1A1C3v
395 ZnCH3 Zinc monomethyl 2A1C3v
396 CH2BH methyleneborane 1A1C2v
397 C2H3 vinyl 2A'Cs
398 C2H3- vinyl anion 1A'Cs
399 C2H3+ vinyl cation 1A1C2V bridging H
400 C2H3+ vinyl cation 1A1C2V HCCH2
401 C2H4 Ethylene 1AgD2h
402 C2H4- Ethylene anion 2B2gD2h
403 C2H4- Ethylene anion 2AgC2h
404 C2H4+ Ethylene cation 2B3uD2h
405 C2H4+ Ethylene cation 2B3D2
406 CH3CH methylmethylene 3A"Cs
407 CH2SiH2 silaethylene 1A1C2v
408 Si2H4 Disilene   
409 CH3BH2 methylborane 1A'Cs
410 C2H5 Ethyl radical 2A'Cs
411 C2H5+ Ethyl cation 1A1C2v
412 C2H5+ Ethyl cation 1A'Cs
413 C2H6 Ethane 1A1gD3d
414 C2H6 Ethane 1A1'D3h
415 C2H6+ ethane cation 2BgC2h
416 C2H6+ ethane cation 2AgCi
417 CH3SiH3 methyl silane 1A1C3
418 Si2H6 disilane 1EuD3d
419 GeH3CH3 methyl germane 1A1C3v
420 C2H7+ Ethane, protonated 1AC2
421 LiN Lithium Nitride 3ΣC∞v
422 LiN Lithium Nitride 1ΣC∞v
423 LiN+ Lithium Nitride cation 4ΣC∞v
424 LiP Lithium monophosphide   
425 LiP Lithium monophosphide   
426 BeN Beryllium mononitride 4ΣC∞v
427 BeN Beryllium mononitride 2ΠC∞v
428 BeN- Beryllium mononitride anion 1ΣC∞v
429 BeN+ Beryllium mononitride cation 3ΣC∞v
430 BeN+ Beryllium mononitride cation 1ΣC∞v
431 MgN Magnesium Nitride   
432 MgN Magnesium Nitride   
433 BN- boron nitride anion 2ΣC∞v
434 AlN- aluminum mononitride anion 2ΣC∞v
435 AlN+ aluminum mononitride cation 2ΠC∞v
436 BP Boron monophosphide 3ΠC∞v
437 BP Boron monophosphide 1ΣC∞v
438 AlP Aluminum monophosphide 3ΣC∞v
439 AlP Aluminum monophosphide 3ΠC∞v
440 AlP Aluminum monophosphide 1ΣC∞v
441 GaN Gallium mononitride 3ΠC∞v
442 GaN Gallium mononitride 1ΣC∞v
443 GaP Gallium monophosphide 3ΣC∞v
444 GaP Gallium monophosphide 1ΣC∞v
445 GaAs Gallium arsenide 3Π 
446 GaAs Gallium arsenide 1Σ 
447 BN boron nitride 3ΠC∞v
448 BN boron nitride 1ΣC∞v
449 BN+ boron nitride cation 2ΠC∞v
450 AlN Aluminum nitride 3ΠiC∞v
451 AlN Aluminum nitride 1ΣC∞v
452 CN Cyano radical 2ΣC∞v
453 CN- cyanide anion 1ΣC∞v
454 CN+ Cyano cation 1ΣC∞v
455 CP Carbon monophosphide 2ΣC∞v
456 CP- carbon monophosphide anion 1ΣC∞v
457 CP+ carbon monophosphide cation 3ΣC∞v
458 CP+ carbon monophosphide cation 1ΣC∞v
459 SiN Silicon nitride 2ΣC∞v
460 SiN- silicon mononitride anion 1ΣC∞v
461 SiN+ silicon mononitride cation 3ΠC∞v
462 SiP Silicon monophosphide 2ΠC∞v
463 SiP- Silicon monophosphide anion 1ΣC∞v
464 SiP+ Silicon monophosphide cation 3ΣC∞v
465 SiP+ Silicon monophosphide cation 1ΣC∞v
466 N2 Nitrogen diatomic 1ΣgD∞h
467 N2- nitrogen diatomic anion 2ΠgD∞h
468 N2+ diatomic nitrogen cation 2ΣgD∞h
469 PN Phosphorus mononitride 1ΣC∞v
470 PN- phosphorus nitride anion 2ΠC∞v
471 PN+ phosphorus nitride cation 2ΠC∞v
472 P2 Phosphorus diatomic 1ΣgD∞h
473 P2- phosphorus diatomic anion 2ΠgD∞h
474 P2+ phosphorus diatomic cation 2ΠUD∞h
475 AsN Arsenic mononitride 1ΣC∞v
476 As2 Arsenic diatomic 1ΣgD∞h
477 HNB hydrogen nitrogen boron 2ΣC∞v
478 HNC hydrogen isocyanide 1ΣC∞v
479 HCN Hydrogen cyanide 1ΣC∞v
480 HCN- Hydrogen cyanide anion 2A'Cs
481 HCN+ hydrogen cyanide cation 2ΠC∞v
482 HNC+ hydrogen isocyanide cation   
483 HCP Phosphaethyne 1ΣC∞v
484 NNH Dinitrogen monohydride 2A'Cs
485 NNH+ Dinitrogen monohydride cation 1ΣC∞v
486 HPO Hydrogen phosphorus oxide 1A'Cs
487 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
488 LiNH2 lithium amide   
489 HBNH Boranimine 1ΣC∞v
490 CNH2 Aminomethylidyne radical 2B2C2v
491 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
492 H2CN Dihydrogen cyanide radical 2B2C2v
493 H2CN+ hydrocyanonium cation 1A1C2v
494 HCNH methyleneazane 2A'CS cis
495 HCNH methyleneazane 2A'CS trans
496 HCNH+ N-protonated HCN 1ΣC∞v
497 N2H2 (E)-diazene 1AgC2h
498 N2H2 (Z)-Diazene 1A1C2v
499 N2H2+ trans-diazene cation 2AGC2h
500 CH2NH Methanimine 1A'Cs
501 CH2NH+ Methanimine cation   
502 CHNH2 aminomethylene   
503 CHNH2+ Aminocarbene cation   
504 CH2PH Phosphaethene 1A'Cs
505 BH2NH2 Boranamine   
506 CH2NH2+ methyleneamine cation 1A1C2v
507 N2H4 Hydrazine 1AC2
508 N2H4+ hydrazine cation 2AGC2h
509 P2H4 Diphosphine 1AC2
510 CH3NH2 methyl amine 1A'Cs
511 CH3NH2+ methyl amine cation 2A'Cs
512 CH3PH2 Methyl phosphine 1A'Cs
513 SiH3NH2 Silane, amino   
514 N2H5+ protonated hydrazine 1A'Cs
515 BH3PH3 borane phosphine   
516 BH3NH3 borane ammonia 1A1C3v
517 CH3NH3 methyl ammonium radical 2A1C3v
518 CH3NH3+ protonated methylamine 1A1C3v
519 CH3PH3+ methyl phosphine, protonated 1A1C3v
520 NH3NH3 Ammonia Dimer 1AgC2h
521 NH3NH3 Ammonia Dimer 1A'Cs
522 N2H7+ ammonia ammonium dimer   
523 LiO lithium oxide 2ΣC∞v
524 LiO- lithium oxide anion 1ΣC∞v
525 LiO- lithium oxide anion 3ΣC∞v
526 LiO+ lithium oxide cation 3ΣC∞v
527 LiO+ lithium oxide cation 1ΣC∞v
528 LiS Lithium monosulfide 2ΠC∞v
529 LiS+ Lithium sulfide cation 3ΣC∞v
530 NaO sodium monoxide 2ΣC∞v
531 NaO- sodium oxide anion 1ΣC∞v
532 NaO+ sodium oxide cation 3ΣC∞v
533 KO Potassium monoxide 2ΣC∞v
534 KO+ Potassium monoxide cation 3ΣC∞v
535 NaS Sodium sulfide 2ΠC∞v
536 CuO Copper Monoxide 2ΠC∞v
537 BeO beryllium oxide 1ΣC∞v
538 BeO- Beryllium monoxide anion 2ΣC∞v
539 BeO+ Beryllium monoxide cation 2ΠC∞v
540 BeS beryllium sulfide 1ΣC∞v
541 MgO magnesium oxide 1Σ+C∞v
542 MgO- magnesium oxide anion 2ΣC∞v
543 MgO+ magnesium oxide cation 2ΠC∞v
544 CaO Calcium monoxide 1ΣC∞v
545 MgS magnesium sulfide 1ΣC∞v
546 MgS- magnesium sulfide anion 2ΣC∞v
547 MgS+ magnesium sulfide cation 2ΠC∞v
548 CaS Calcium sulfide 1ΣC∞v
549 ZnO zinc monoxide 1ΣC∞v
550 ZnS Zinc sulfide 1Σ+C∞v
551 BeS- Beryllium monosulfide anion 2ΣC∞v
552 BeS+ Beryllium monosulfide cation 2ΠC∞v
553 BO boron monoxide 2ΣC∞v
554 BO- boron monoxide anion 1ΣC∞v
555 AlO Aluminum monoxide 2ΣC∞v
556 AlO- Aluminum monoxide anion 1ΣC∞v
557 AlO+ aluminum monoxide cation 1ΣC∞v
558 BS boron sulfide 2ΣC∞v
559 BS- boron monosulfide anion 1ΣC∞v
560 BS+ boron monosulfide cation 1ΣC∞v
561 AlS Aluminum sulfide 2ΣC∞v
562 AlS- aluminum monosulfide anion 1ΣC∞v
563 AlS+ aluminum monosulfide cation 1ΣC∞v
564 ScO Scandium monoxide 2ΣC∞v
565 GaO Gallium monoxide 2ΣC∞v
566 BO+ boron monoxide cation 1ΣC∞v
567 CO Carbon monoxide 1ΣC∞v
568 CO- carbon monoxide anion 2ΠC∞v
569 CO+ carbon monoxide cation 2ΣC∞v
570 CS carbon monosulfide 1ΣC∞v
571 CS- carbon monosulfide anion 2ΠC∞v
572 CS+ carbon monosulfide cation 2ΣC∞v
573 SiO Silicon monoxide 1ΣC∞v
574 SiO- silicon monoxide anion 2ΠC∞v
575 SiO+ silicon monoxide cation 2ΣC∞v
576 SiS silicon monosulfide 1ΣC∞v
577 SiS- silicon monosulfide anion 2ΠC∞v
578 SiS+ silicon monosulfide cation 2ΣC∞v
579 TiO Titanium monoxide 3ΔC∞v
580 CSe Carbon monoselenide 1ΣC∞v
581 CSe- Carbon monoselenide anion 2ΠC∞v
582 CSe+ Carbon monoselenide cation 2ΣC∞v
583 GeO Germanium monoxide 1ΣC∞v
584 GeO+ Germanium monoxide cation 2ΣC∞v
585 GeS Germanium monosulfide 1ΣC∞v
586 SiSe Silicon Monoselenide   
587 SiSe+ Silicon Monoselenide cation   
588 NO Nitric oxide 2ΠC∞v
589 NO- nitric oxide anion 3ΣC∞v
590 NO- nitric oxide anion 1ΔC∞v
591 NO+ nitric oxide cation 1ΣC∞v
592 NS Mononitrogen monosulfide 2ΠC∞v
593 NS- nitrogen sulfide anion 3ΣC∞v
594 NS- nitrogen sulfide anion 1ΣC∞v
595 NS+ nitrogen sulfide cation 1ΣC∞v
596 PO Phosphorus monoxide 2ΠC∞v
597 PO- phosphorus monoxide anion 3ΣC∞v
598 PO+ phosphorus monoxide cation 1ΣC∞v
599 PS phosphorus sulfide 2ΣC∞v
600 PS- phosphorus monosulfide anion 3ΣC∞v
601 PS- phosphorus monosulfide anion 1ΣC∞v
602 PS+ phosphorus monosulfide cation 1ΣC∞v
603 VO Vanadium monoxide 4Σ- 
604 AsO Arsenic monoxide 2ΠC∞v
605 NSe Nitrogen monoselenide 2ΠC∞v
606 AsS Arsenic monosulfide 2ΠC∞v
607 PSe Phosphorus monoselenide 2ΠC∞v
608 AsSe Arsenic monoselenide 2ΠC∞v
609 O2 Oxygen diatomic 3ΣgD∞h
610 O2- oxygen diatomic anion 2ΠD∞h
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 CaOH Calcium monohydroxide 2Σ+C∞v
638 HBO Boron hydride oxide 1ΣC∞v
639 HBS hydrogen boron sulfide 1ΣC∞v
640 COH Hydroxymethylidyne   
641 COH+ Carbon Monoxide, protonated 1ΣC∞v
642 HCO Formyl radical 2A'Cs
643 HCO- formyl anion 1A'Cs
644 HCO+ Formyl cation 1ΣC∞v
645 HCS Thioformyl radical 2A'Cs
646 HCS- Thioformyl anion 1A'Cs
647 HCS- Thioformyl anion 3A"Cs
648 HCS+ Thioformyl cation 1ΣC∞v
649 HNO Nitrosyl hydride 1A'Cs
650 HNO- Nitrosyl hydride anion 2A"Cs
651 HNO+ Nitrosyl hydride cation 2A'Cs
652 NOH Hydroxyimidogen 3A"Cs
653 NOH+ O-protonated nitric oxide 2A'Cs
654 HNS Sulfur imide 1A'Cs
655 HO2 Hydroperoxy radical 2A"Cs
656 HO2- Hydroperoxy anion 1A'Cs
657 HO2+ Hydroperoxy cation 3A"Cs
658 HO2+ Hydroperoxy cation 1A'Cs
659 HSO+ Sulfur Monoxide, S-protonated   
660 SOH Sulfur Hydroxide   
661 SOH+ Sulfur Monoxide, protonated   
662 HS2 Thiosulfeno radical 2A"Cs
663 H2CO Formaldehyde 1A1C2v
664 H2CO- formaldehyde anion 2A'Cs
665 H2CO- formaldehyde anion   
666 H2CO+ formaldehyde cation 2B2C2v
667 HOCH hydroxycarbene 1A'CS trans
668 HOCH hydroxycarbene 1A'CS cis
669 H2CS Thioformaldehyde 1A1C2v
670 H2CS- thioformaldehyde anion   
671 H2CS- thioformaldehyde anion   
672 H2CS+ thioformaldehyde cation 2B2C2v
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 CH2OH Hydroxymethyl radical 2AC1
684 CH2OH+ hydroxymethyl cation 1A'Cs
685 CH3O Methoxy radical 2A'C1
686 CH3O- methoxy anion 1A1C3v
687 CH3O+ Methoxy cation 3A1C3v
688 CH3S thiomethoxy 2A'C3v
689 H2CSH+ Thioformaldehyde, protonated 1A'Cs
690 NH2OH hydroxylamine 1A'Cs
691 NH2OH+ Hydroxylamine cation   
692 NH3O Ammonia Oxide 1A1C3v
693 H2POH Phosphinous acid 1A1'CS trans
694 H2POH Phosphinous acid 1A1'CS cis
695 H3PO Phosphine oxide 1A1C3v
696 NH2SH Thiohydroxylamine   
697 NH2SH Thiohydroxylamine   
698 NH3S sulfidoazane   
699 H3O2+ hydrogen peroxide, protonated 1A'Cs
700 CH3OH Methyl alcohol 1A'Cs
701 CH3OH- Methyl alcohol anion 2A'Cs
702 CH3OH- Methyl alcohol anion 2A'CS eclipsed
703 CH3OH+ Methyl alcohol cation 2A"Cs
704 CH3OH+ Methyl alcohol cation 2AC1
705 CH3SH Methanethiol 1A'Cs
706 CH3SH+ Methanethiol cation 2A"Cs
707 SiH3OH silanol   
708 CH3SeH Methane selenol 1A'Cs
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 H2ONH3 Water Ammonia Dimer 1A'C1
715 H5O2+ Dihydroxonium ion 1AC2
716 LiF lithium fluoride 1ΣC∞v
717 LiCl lithium chloride 1ΣC∞v
718 LiCl- lithium chloride anion 2ΣC∞v
719 LiCl+ lithium chloride cation 2ΠC∞v
720 NaF sodium fluoride 1ΣC∞v
721 NaF- sodium fluoride anion 2ΣC∞v
722 NaF+ sodium fluoride cation 2ΣC∞v
723 KF Potassium Fluoride 1ΣC∞v
724 NaCl Sodium Chloride 1ΣC∞v
725 NaCl- sodium chloride anion 2ΣC∞v
726 NaCl+ sodium chloride cation 2ΠC∞v
727 KCl Potassium Chloride 1ΣC∞v
728 CuF Copper monofluoride 1ΣC∞v
729 LiBr Lithium Bromide 1ΣC∞v
730 LiBr- lithium bromide anion 2ΣC∞v
731 LiBr+ lithium bromide cation 2ΠC∞v
732 CuCl Copper monochloride 1ΣC∞v
733 NaBr Sodium Bromide 1ΣC∞v
734 NaBr- sodium bromide anion 2ΣC∞v
735 NaBr+ sodium bromide cation 2ΠC∞v
736 KBr Potassium Bromide 1ΣC∞v
737 LiF- lithium fluoride anion 2ΣC∞v
738 LiF+ lithium fluoride cation 2ΠC∞v
739 BeF Beryllium monofluoride 2ΣC∞v
740 BeF- Beryllium monofluoride anion 1ΣC∞v
741 BeF+ Beryllium monofluoride cation 1ΣC∞v
742 BeCl beryllium monochloride 2ΣC∞v
743 MgF Magnesium monofluoride 2ΣC∞v
744 MgF- magnesium fluoride anion 1ΣC∞v
745 MgF+ magnesium fluoride cation 1ΣC∞v
746 CaF Calcium monofluoride 2ΣC∞v
747 MgCl magnesium monochloride 2ΣC∞v
748 MgCl- magnesium monochloride anion 1ΣC∞v
749 MgCl+ magnesium monochloride cation 1ΣC∞v
750 CaCl calcium monochloride 2ΣC∞v
751 TiCl Titanium Monochloride 4ΣC∞v
752 ZnF Zinc monofluoride 2ΣC∞v
753 ZnF- Zinc monofluoride anion 1ΣC∞v
754 ZnCl Zinc monochloride 2ΣC∞v
755 CaBr Calcium monobromide   
756 BeCl- beryllium monochloride anion 1ΣC∞v
757 BeCl+ beryllium monochloride cation 1ΣC∞v
758 BF Boron monofluoride 1ΣC∞v
759 BF- Boron monofluoride anion 2ΠC∞v
760 BF+ Boron monofluoride cation 2ΣC∞v
761 AlF Aluminum monofluoride 1Σ+C∞v
762 AlF- Aluminum monofluoride anion 2ΠC∞v
763 AlF+ Aluminum monofluoride cation 2ΣC∞v
764 BCl boron monochloride 1ΣC∞v
765 BCl- boron monochloride anion 2ΠC∞v
766 BCl+ boron monochloride cation 2ΣC∞v
767 AlCl Aluminum monochloride 1ΣC∞v
768 AlCl- aluminum monochloride anion 2ΠC∞v
769 AlCl+ aluminum monochloride cation 2ΣC∞v
770 ScF Scandium monofluoride 1ΣC∞v
771 BBr Boron monobromide 1ΣC∞v
772 GaF Gallium monofluoride 1ΣC∞v
773 GaF+ Gallium monofluoride cation 2ΣC∞v
774 AlBr Aluminum monobromide   
775 GaCl Gallium monochloride 1ΣGC∞v
776 GaCl+ Gallium monochloride cation 2ΣC∞v
777 CF Fluoromethylidyne 2ΠC∞v
778 CF- carbon monofluoride anion 3ΣC∞v
779 CF- carbon monofluoride anion 1ΣC∞v
780 CF+ carbon monofluoride cation 1ΣC∞v
781 CCl carbon monochloride 2ΠC∞v
782 CCl- carbon monochloride anion 3ΣC∞v
783 CCl+ carbon monochloride cation 1ΣC∞v
784 SiF silicon monofluoride 2ΠC∞v
785 SiF- silicon monofluoride anion 3ΣC∞v
786 SiF- silicon monofluoride anion 1ΣC∞v
787 SiF+ silicon monofluoride cation 1ΣC∞v
788 SiCl Clorosilylidyne 2ΠC∞v
789 SiCl- silicon monochloride anion 3ΣC∞v
790 SiCl+ silicon monochloride cation 1ΣC∞v
791 CBr Carbon monobromide 2ΠC∞v
792 GeF Germanium monofluoride 2ΠC∞v
793 GeF+ Germanium monofluoride cation 1ΣC∞v
794 GeCl Germanium monochloride 2ΠC∞v
795 GeCl+ Germanium monochloride cation   
796 SiBr Silicon monobromide 2ΠC∞v
797 SiBr+ Silicon monobromide cation   
798 NF nitrogen fluoride 3ΣC∞v
799 NF nitrogen fluoride 1ΣC∞v
800 NF- nitrogen monofluorine anion 2ΠC∞v
801 NF+ nitrogen monofluoirde cation 2ΠC∞v
802 NCl nitrogen monochloride 3ΣC∞v
803 NCl nitrogen monochloride 1ΣC∞v
804 NCl- nitrogen monochloride anion 2ΠC∞v
805 NCl+ nitrogen monochloride cation 2ΠC∞v
806 PF phosphorus monofluoride 3ΣC∞v
807 PF phosphorus monofluoride 1ΔC∞v
808 PF- phosphorus monofluoride anion 2ΠC∞v
809 PF+ phosphorus monofluoride cation 2ΠC∞v
810 PCl phosphorus chloride 3ΣC∞v
811 PCl phosphorus chloride 1ΣC∞v
812 PCl- phosphorus monochloride anion 2ΠC∞v
813 PCl+ phosphorus monochloride cation 2ΠC∞v
814 AsF Arsenic monofluoride 3ΣC∞v
815 AsF Arsenic monofluoride 1ΔC∞v
816 AsCl Arsenic monochloride 3ΣC∞v
817 PBr Phosphorus monobromide   
818 FO Oxygen monofluoride 2ΠC∞v
819 FO- flourine oxide anion 1ΣC∞v
820 FO+ fluorine monoxide cation 3ΣC∞v
821 ClO Monochlorine monoxide 2ΠC∞v
822 ClO- chlorine monoxide anion 1ΣC∞v
823 ClO+ chlorine monoxide cation 3ΣC∞v
824 ClO+ chlorine monoxide cation 1ΣC∞v
825 SF Monosulfur monofluoride 2ΠC∞v
826 SF- sulfur monofluoride anion 1ΣC∞v
827 SF+ sulfur monofluoride cation 3ΣC∞v
828 SF+ sulfur monofluoride cation 1ΣC∞v
829 SCl sulfur monochloride 2ΠC∞v
830 SCl- sulfur monochloride anion 1ΣC∞v
831 SCl+ sulfur monochloride cation 3ΣgC∞v
832 SCl+ sulfur monochloride cation 1ΣC∞v
833 BrO Bromine monoxide 2ΠC∞v
834 BrO- Bromine monoxide anion 1ΣC∞v
835 SeF Selenium monofluoride 2ΠC∞v
836 SeCl Selenium monochloride 2ΠC∞v
837 BrCl Bromine monochloride 1ΣC∞v
838 F2 Fluorine diatomic 1ΣgD∞h
839 F2- flourine diatomic anion 2ΣuD∞h
840 F2+ flourine diatomic cation 2ΠgD∞h
841 ClF Chlorine monofluoride 1Σ+C∞v
842 ClF- clorine monofluoride anion 2ΣC∞v
843 ClF+ clorine monofluoride cation 2ΠC∞v
844 Cl2 Chlorine diatomic 1ΣgD∞h
845 Cl2- chlorine diatomic anion 2ΣuD∞h
846 Cl2+ chlorine diatomic cation 2ΠgD∞h
847 BrF Bromine monofluoride 1ΣC∞v
848 BrF- bromine fluoride anion 2ΣC∞v
849 BrF+ bromine fluoride cation 2ΠC∞v
850 BrCl- bromine chloride anion 2ΣC∞v
851 BrCl+ bromine chloride cation 2ΠC∞v
852 Br2 Bromine diatomic 1ΣgD∞h
853 Br2- bromine diatomic anion 2ΣuD∞h
854 Br2+ bromine diatomic cation 2ΠgD∞h
855 HCF Fluoromethylene 1A'Cs
856 HCF Fluoromethylene 3A"Cs
857 HCCl Chloromethylene 1A'Cs
858 HCCl Chloromethylene 3A"Cs
859 CHBr bromomethylene 1A'Cs
860 CHBr bromomethylene 3A"Cs
861 HOF Hypofluorous acid 1A'Cs
862 DOCl Hypochlorous acid-d 1A'Cs
863 HOCl hypochlorous acid 1A'Cs
864 HOCl+ hypochlorous acid cation   
865 HOBr Hypobromous acid 1A'Cs
866 HOBr+ Hypobromous acid cation 2A"Cs
867 F2H+ Fluorine, protonated 1A'Cs
868 FHF- Hydrogen difluoride anion 1ΣgD∞h
869 ClFH+ Chlorine fluoride, F-protonated   
870 FClH+ Chlorine fluoride, Cl-protonated   
871 Cl2H+ Chlorine, protonated 1A'Cs
872 CH2Br bromomethyl radical 2A'Cs
873 CH2Br bromomethyl radical   
874 CH2F fluoromethyl radical 2ACs
875 CH2F+ fluoromethyl cation   
876 CH2Cl+ chloromethyl cation   
877 CH2Cl chloromethyl radical 2A'Cs
878 CH2Cl chloromethyl radical 2B1C2v
879 NH2F monofluoroamine 1A'Cs
880 NH2Cl chloramine 1A'Cs
881 H2F2 Hydrogen fluoride dimer 1AgCs
882 CH3F+ methyl fluoride cation   
883 CH3F Methyl fluoride 1A1C3v
884 CD3Cl methyl chloride d3 1A1C3v
885 CH3Cl Methyl chloride 1A1C3v
886 CH3Cl+ Methyl chloride cation   
887 SiH3F monofluorosilane 1A1C3v
888 SiH3Cl chlorosilane 1A1C1
889 CH3Br methyl bromide 1A1C3v
890 SiH3Br bromosilane 1A1C3v
891 NH3Cl+ protonated monochloroammonia   
892 CH3ClH+ methyl chloride, protonated   
893 NH4Cl Ammonium chloride   
894 LiNe+ Lithium Neon cation   
895 Ne2 Neon diatomic 1ΣgD∞h
896 Ne2+ Neon diatomic cation 2ΣuD∞h
897 Ar2 Argon diatomic 1SgD∞h
898 Ar2+ Argon diatomic cation 2ΣuD∞h
899 Li3 Lithium trimer 2B2C2v
900 Li3+ Lithium trimer cation 1A1'D3h
901 C3 carbon trimer 1ΣgD∞h
902 C3 carbon trimer 1A1C2v
903 C3+ carbon trimer cation 2ΣuD∞h
904 C3H3 cyclopropenyl radical 2A'Cs
905 C3H3 Propargyl radical 2B1Cs
906 C3H3- Propargyl anion 1A'Cs
907 C3H3+ cyclopropenyl cation 1A1D3h
908 C3H3+ Propargyl cation 1A1C2v
909 C3H4 cyclopropene 1A1C2v
910 CH2CCH2 allene 1A1D2d
911 CH3CCH propyne 1A'C3v
912 C3H5 Allyl radical 2A2C2v
913 C3H5 Allyl radical 2A"Cs
914 C3H5+ Allyl cation 1A1C2v
915 Zn(CH3)2 dimethyl zinc 1A1'D3h
916 C3H6 Cyclopropane 1A1'D3h
917 CH2CHCH3 Propene 1A'Cs
918 C3H7 n-Propyl radical 2A"C1
919 C3H7+ cyclopropane, protonated   
920 CH3CHCH3 Isopropyl radical 2AC2
921 CH3CHCH3+ Isopropyl cation 1AC2
922 C3H8 Propane 1A1C2v
923 SiH2(CH3)2 dimethylsilane 1A1C2v
924 Si3H8 trisilane   
925 LiCN lithium cyanide 1ΣC*V LiCN
926 LiCN lithium cyanide 1A'Cs
927 LiCN lithium cyanide 1ΣC*V LiNC
928 NaCN Sodium Cyanide 1ΣC∞v
929 NaCN Sodium Cyanide 1ACs
930 NaCN Sodium Cyanide 1ΣC∞v
931 KCN Potassium cyanide 1ΣC∞v
932 KCN Potassium cyanide 1ΣC∞v
933 KCN Potassium cyanide 1A'Cs
934 ZnCN Zinc monocyanide 2ΣC∞v
935 ZnNC Zinc isocyanide 2ΣC∞v
936 CN2 3H-Diazirin-3-ylidene 1A1C2v
937 NCN Cyanoimidogen 3ΣgD∞h
938 NCN Cyanoimidogen 1ΣgD∞h
939 N3 azide radical 2ΠgD∞h
940 N3- azide anion 1ΣGD∞h
941 N3+ azide cation 3ΣgD∞h
942 N3+ azide cation 3ΣC∞v
943 HCCN cyanomethylene 3A"Cs
944 HCCN cyanomethylene 3ΣC∞v
945 HCCN cyanomethylene   
946 HN3 hydrogen azide 1A'Cs
947 HN3+ Hydrazoic acid cation   
948 HNCNH diiminomethane 1AC2
949 CH2N2 diazirine 1A1C2v
950 CH2NN diazomethane 1A1C2v
951 NH2CN cyanamide 1A'Cs
952 NH2CN cyanamide 1A1C2v
953 HNNNH+ 1,2-Triazadienium   
954 NH2NN+ hydrazoic acid, protonated   
955 CH3CN Acetonitrile 1A1C3v
956 CH3CN- acetonitrile anion 2EC3v
957 CH3CN- acetonitrile anion 2A'Cs
958 CH3CN+ Acetonitrile cation 2EC3v
959 CH3CN+ Acetonitrile cation 2A"Cs
960 CH3NC methyl isocyanide 1A1C3v
961 CHNCH2 2H-Azirine   
962 CHNHCH 1H-Azirine   
963 H2CCNH Ethenimine   
964 H2CNCH methyleneaminomethylene   
965 HCCNH2 Ethynamine   
966 HCNCH2+ 2H-Azirine cation   
967 HNCNH2+ diiminomethane, protonated 1A'Cs
968 NCNH3+ Cyanamide, protonated 1A1C3v
969 NH2CNH+ cyanamide, cn protonated   
970 NH3CN+ cyanamide, amine protonated   
971 CH2CHNH vinylazine 2A"CS cis
972 CH2CHNH vinylazine 2A"CS trans
973 NHCHNH2 aminomethanimine 1AC1
974 C2H5N Aziridine 1A'C1
975 CH2CHNH2 aminoethene 1AC1
976 CH2NCH3 N-methylmethanimine 1A'Cs
977 CH3CHNH ethanimine 1A'CS NH up
978 CH3CHNH ethanimine 1A'CS NH down
979 C2H5NH+ Protonated Aziridine 1A1C2v
980 C2H6N+ aziridine, protonated 1A1C2v
981 CH3CH2NH2 Ethylamine 1A'Cs
982 CH3CH2NH2 Ethylamine   
983 CH3NHCH3 Dimethylamine 1A'Cs
984 CH3PHCH3 dimethylphosphine 1A'Cs
985 (CH3)2NH2+ dimethylammonium cation 1A1C2v
986 CH3CH2NH3+ ethylamine, protonated 1A'Cs
987 Li2O dilithium oxide 1ΣgD∞h
988 Li2O+ dilithium oxide cation 2ΠD∞h
989 Li2S dilithium sulfide 1ΣGD∞h
990 Li2S dilithium sulfide 1A1C2v
991 Na2O disodium monoxide 1ΣgLinear
992 Na2O disodium monoxide 1A1C2v
993 Na2S Sodium sulfide   
994 Na2S Sodium sulfide   
995 NaO2 Sodium superoxide   
996 CCO Dicarbon monoxide 3ΣC∞v
997 CCO Dicarbon monoxide 1ΠC∞v
998 CNO- fulminate 1ΣC∞v
999 NCO isocyanato radical 2ΠC∞v
1000 NCO- cyanate 1ΣC∞v
1001 SCN thiocyanato radical 2ΠC∞v
1002 SCN- thiocyanide anion 1ΣC∞v
1003 BO2 Boron dioxide 2A'D∞h
1004 BO2- Boron dioxide anion 1ΣgD∞h
1005 BO2+ Boron dioxide cation 3ΣgD∞h
1006 BO2+ Boron dioxide cation 1ΠgD∞h
1007 N2O Nitrous oxide 1ΣC∞v
1008 N2O- Nitrous oxide anion 2A'Cs
1009 N2O+ Nitrous oxide cation 2ΠC∞v
1010 NNS Nitrogen sulfide 1ΣC∞v
1011 PPO Phosphorus oxide phosphide 1ΣC∞v
1012 CO2 Carbon dioxide 1ΣgD∞h
1013 CO2- Carbon dioxide anion 2A1C2v
1014 CO2- Carbon dioxide anion 2ΠuD∞h
1015 CO2+ Carbon dioxide cation 2ΠgD∞h
1016 CO2+ Carbon dioxide cation 2ΠC∞v
1017 OCS Carbonyl sulfide 1ΣC∞v
1018 OCS+ Carbonyl sulfide cation 2ΠC∞v
1019 SiO2 silicon dioxide 1ΣgD∞h
1020 CS2 Carbon disulfide 1ΣgD∞h
1021 CS2- Carbon disulfide anion 2A1C2v
1022 CS2+ Carbon disulfide cation 2ΠD∞h
1023 TiO2 Titanium dioxide 1A1C2v
1024 SiS2 Silicon disulfide 1ΣGD∞h
1025 GeO2 Germanium dioxide 1ΣgD∞h
1026 OCSe Carbonyl selenide 1ΣC∞v
1027 SCSe Carbon sulfide selenide   
1028 GeS2 Germanium disulfide 1ΣGD∞h
1029 CSe2 Carbon diselenide 1A1D∞h
1030 NO2 Nitrogen dioxide 2A1C2v
1031 NO2- Nitrogen dioxide anion 1A1C2v
1032 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1033 NSO sulfinyl amidogen   
1034 PO2 Phosphorus dioxide 2A1C2v
1035 PO2- Phosphorus dioxide anion 1A1C2v
1036 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1037 SNO Nitrogen oxide sulfide   
1038 AsO2 Aresenic dioxide 2A1C2v
1039 O3 Ozone 1A1Cs
1040 O3- Ozone anion 2B1C2v
1041 O3+ Ozone cation 2A1C2v
1042 SO2 Sulfur dioxide 1A1C2v
1043 SO2- Sulfur dioxide anion 2B1C2v
1044 SO2+ Sulfur dioxide cation 2A1C2v
1045 SSO Disulfur monoxide 1A'Cs
1046 S3 Sulfur trimer 1A1C2v
1047 S3 Sulfur trimer   
1048 S3- Sulfur trimer anion 2B1C2v
1049 S3+ Sulfur trimer cation 2B2C2v
1050 SeO2 Selenium dioxide 1A1C2v
1051 SeO2+ Selenium dioxide cation 2A1C2v
1052 HCCO ketenyl radical 2ΠC∞v
1053 HCCO ketenyl radical 2A"Cs
1054 HCNO fulminic acid 1ΣC∞v
1055 HCNO fulminic acid 1A'Cs
1056 HNCO Isocyanic acid 1A'Cs
1057 HOCN cyanic acid 1A'Cs
1058 HNCS Isothiocyanic acid   
1059 HSCN thiocyanic acid 1A'Cs
1060 HCO2- formate anion 1A1C2v
1061 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1062 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1063 HCOO formate neutral radical 2A'Cs
1064 HOCO Hydrocarboxyl radical 1A'cis
1065 HOCO Hydrocarboxyl radical 1A'trans
1066 HOCO+ Hydrocarboxyl cation 1A'Cs
1067 HNO2 Nitrous acid 1A'Cs
1068 HNO2+ nitrous acid cation 2A'Cs
1069 O3H+ protonated ozone 1A'Cs
1070 O3H+ protonated ozone   
1071 SO2H+ protonated sulfur dioxide 1A'Cs
1072 C2H2O Oxirene 1A1C2v
1073 CH2CO Ketene 1A1C2v
1074 CH2CO+ Ketene cation 2B1C2v
1075 HCCOH ethynol 1A'Cs
1076 CH2CS Thioketene   
1077 Be(OH)2 Beryllium hydroxide   
1078 Be(OH)2 Beryllium hydroxide   
1079 Mg(OH)2 Magnesium dihydroxide 1AC2
1080 NH2NO Nitrosamide 1AC1
1081 CH2O2 Dioxirane 1A1C2v
1082 H2COO Dioxymethyl radical 2A'Cs
1083 H2COO+ dioxymethyl cation 2A'Cs
1084 HCOOH Formic acid 1A'Cs
1085 HCOOH Formic acid   
1086 H2O3 Hydrogen trioxide 1AC2
1087 HSSSH trisulfane 1AC2
1088 HSSSH trisulfane 1A'Cs
1089 NaOCH3 Sodium methoxide 1A1C3v
1090 CH2BOH hydroxy(methylene)borane 1A'Cs
1091 BH3CO Borane carbonyl 1A1C3v
1092 CH3BO Borane, methyloxo- 1A1C3v
1093 CH2CHO Vinyloxy radical 2A"Cs
1094 CH2COH+ ketene, protonated   
1095 CH3CO Acetyl radical 2A'Cs
1096 CH3CO- Acetyl anion 1A'Cs
1097 CH3CO+ acetyl cation 1A1C3v
1098 CH2NOH formaldoxime 1A'Cs
1099 CH3NO nitrosomethane 1A'Cs
1100 CHONH2 formamide 1A'Planar
1101 CHONH2 formamide 1ANon-Planar
1102 CNOH3 1,2-oxaziridine 1AC1
1103 HOCHNH hydroxymethylimine 1A'CS H all up
1104 HOCHNH hydroxymethylimine 1A'CS OH down
1105 HOCHNH hydroxymethylimine 1A'CS CH up
1106 CHSNH2 thioformamide   
1107 NHCHSH Methanimidothioic acid   
1108 CH2OOH CH2OOH radical 2AC1
1109 CH3OO methylperoxy radical 2A"Cs
1110 CH3OO- methylperoxy anion 1A'Cs
1111 CH3OO+ methylperoxy cation 1A'Cs
1112 C2H4O Ethylene oxide 1A1C2v
1113 C2H4O+ ethylene oxide cation   
1114 CH2CHOH ethenol 1A'Cs
1115 CH3CHO Acetaldehyde 1A'Cs
1116 CH3CHO+ acetaldehyde cation   
1117 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1118 C2H4S Thiirane 1A1C2v
1119 CH2CHSH Ethenethiol   
1120 CH3CHS Thioacetaldehyde 1A'C1
1121 H2CONH2+ protonated formamide 1A'Cs
1122 NH2CHOH+ Formamide, O-protonated   
1123 CH2(OH)2 methanediol 1AC2
1124 CH3OOH Methyl peroxide 1AC1
1125 CH3SSH Hydrogen methyl disulfide   
1126 HSCH2SH Methanedithiol   
1127 H2OH2CO water formaldehyde dimer 1AC1
1128 C2H4OH+ ethylene oxide, protonated 1A'Cs
1129 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1130 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1131 CH3CH2O Ethoxy radical 2A'Cs
1132 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1133 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1134 CH3OCH2 methoxymethyl radical 2AC1
1135 NH2CH2OH aminomethanol   
1136 CH3CH2OH Ethanol 1A'Cs
1137 CH3OCH3 Dimethyl ether 1A1C2v
1138 CH3CH2SH ethanethiol 1A'Cs
1139 CH3CH2SH ethanethiol 1AC1
1140 CH3SCH3 Dimethyl sulfide 1A1C2v
1141 CH3SCH3+ dimethyl sulfide cation   
1142 CH3SeCH3 dimethylselenide 1A1C2v
1143 CH3OHH2O methanol water dimer 1A'C1
1144 H2OCH3OH water methanol dimer 1AC1
1145 CuF2 Copper difluoride 2ΠgD∞h
1146 ZnF2 Zinc difluoride 1ΣGD∞h
1147 CNF iso cyanogen fluoride 1ΣC∞v
1148 FCN Cyanogen fluoride 1ΣC∞v
1149 ClCN chlorocyanogen 1ΣC∞v
1150 BrCN Cyanogen bromide 1ΣC∞v
1151 BeF2 Beryllium fluoride 1ΣgD∞h
1152 MgF2 Magnesium fluoride 1ΣgD∞h
1153 BeCl2 Beryllium chloride 1ΣgD∞h
1154 MgCl2 Magnesium dichloride 1ΣgC2v
1155 CaCl2 Calcium Chloride 1ΣgD∞h
1156 ZnCl2 Zinc dichloride 1ΣGD∞h
1157 CaBr2 Calcium dibromide   
1158 CaF2 Calcium difluoride 1ΣgC2v
1159 FCO Carbonyl fluoride 2A'Cs
1160 FCO+ Carbonyl fluoride cation 1ΣC∞v
1161 ClCO carbonyl monochloride 2A'Cs
1162 BF2 Boron difluoride radical 2A1C2v
1163 FNO Nitrosyl fluoride 1A'Cs
1164 ClNO Nitrosyl chloride 1A'Cs
1165 FNS Thionitrosyl fluoride 1A'Cs
1166 FSN Thiazyl fluoride 1A'Cs
1167 OPCl Phosphorus oxychloride   
1168 BrNO Nitrosyl bromide 1A'Cs
1169 CF2 Difluoromethylene 1A1D∞h
1170 CF2 Difluoromethylene 3B1C2v
1171 CF2- Difluoromethylene anion 2B1C2v
1172 CF2+ Difluoromethylene cation 2A1C2v
1173 CFCl chlorofluoromethylene 1A'Cs
1174 SiF2 Silicon difluoride 1A1C2v
1175 SiF2 Silicon difluoride 3B1C2v
1176 SiF2+ Silicon difluoride cation 2A1C2v
1177 CCl2 dichloromethylene 1A1C2v
1178 CCl2- dichloromethylene anion 2B1C2v
1179 CCl2+ dichloromethylene cation 2A1C2v
1180 SiCl2 Dichlorosilylene 1A1C2v
1181 GeF2 Germanium difluoride 1A1C2v
1182 GeCl2 Germanium dichloride 1A1C2v
1183 CBr2 dibromomethylene 1A1C2v
1184 CBr2 dibromomethylene 3B1C2v
1185 FOO Dioxygen monofluoride radical 2A"Cs
1186 ClOO chloroperoxy radical 2A"Cs
1187 ClOO+ chloroperoxy cation 1A'Cs
1188 OClO Chlorine dioxide 2B1D∞h
1189 OClO- Chlorine dioxide anion 1A'Cs
1190 OClO+ Chlorine dioxide cation 1A1C2v
1191 ClSO Sulfur chloride oxide 2A"Cs
1192 ClS2 Sulfur chloride 2A"Cs
1193 BrOO Bromine dioxide   
1194 OBrO Bromine dioxide radical 2B1C2v
1195 NF2 Difluoroamino radical 2B1C2v
1196 NF2+ Difluoroamino cation 1A1C2v
1197 PF2 Phosphorus difluoride   
1198 FClO chlorosyl fluoride 1A'Cs
1199 F2O Difluorine monoxide 1A1C2v
1200 ClOF Chlorine hypofluorite 1A'Cs
1201 SF2 sulfur difluoride 1A1C2v
1202 SF2- sulfur difluoride anion 2A'Cs
1203 SF2- sulfur difluoride anion 2ΠD∞h
1204 SF2+ sulfur difluoride cation 2B1C2v
1205 Cl2O Dichlorine monoxide 1A1C2v
1206 SCl2 Sulfur dichloride 1A1C2v
1207 BrOCl Bromine hypochlorite 1A'Cs
1208 BrOBr Bromine oxide 1A1C2v
1209 F3- trifluoride anion 1ΣgD∞h
1210 F3- trifluoride anion 1ΣC∞v
1211 Cl3- trichloride anion 1ΣgD∞h
1212 SFCl Sulfur chloride fluoride   
1213 HCCF Fluoroacetylene 1ΣC∞v
1214 HCCF+ fluoroacetylene cation 2ΠC∞v
1215 HCCCl Chloroacetylene 1ΣC∞v
1216 HCCBr bromoacetylene 1ΣC∞v
1217 HFCO formyl fluoride 1A'Cs
1218 HFCO+ formyl fluoride cation 2A'Cs
1219 COHCl Formyl chloride 1A'Cs
1220 COHBr Formyl bromide 1A'Cs
1221 BHF2 Difluoroborane 1A1C2v
1222 BHCl2 Borane, dichloro- 1A1C2v
1223 CHCl2 dichloromethyl radical 2B1C2v
1224 CHCl2 dichloromethyl radical 2A'Cs
1225 CHF2 difluoromethyl radical 2ACs
1226 CHF2+ difluoromethyl cation   
1227 CHFCl Chlorofluoromethyl radical   
1228 CHFCl+ Chlorofluoromethyl cation   
1229 CHCl2+ dichloromethyl cation   
1230 CHBr2 dibromomethyl radical   
1231 HOClO Chlorous acid 1AC1
1232 HOClO Chlorous acid 1A'Cs
1233 NHF2 difluoramine   
1234 NHCl2 dichloroamine   
1235 CH2F2 Methane, difluoro- 1A1C2v
1236 CH2FCl fluorochloromethane 1A'Cs
1237 SiH2F2 difluorosilane   
1238 CH2Cl2 Methylene chloride 1A1C2v
1239 CH2BrF Methane, bromofluoro- 1A'Cs
1240 CH2BrCl Methane, bromochloro- 1A'Cs
1241 CH2Br2 dibromomethane 1A1C2v
1242 SiH2Cl2 dichlorosilane 1A1C2v
1243 CH3MgBr Methyl Magnesium Bromide   
1244 CH2CHF Ethene, fluoro- 1A'Cs
1245 CH2CHF+ fluoroethene cation 2A"Cs
1246 C2H3Cl Ethene, chloro- 1A'Cs
1247 C2H3Br vinyl bromide 1A'Cs
1248 CH2FOH fluoromethanol   
1249 CH3OCl methyl hypochlorite 1A'Cs
1250 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1251 CHClCH3 1-chloroethyl radical 2AC1
1252 C2H5F fluoroethane 1A'Cs
1253 CH3CH2Cl Ethyl chloride 1A'Cs
1254 C2H5Br Ethyl bromide 1A'Cs
1255 KrF2 Krypton difluoride 1ΣGD∞h
1256 B4H10 Tetraborane(10) 1A1C2v
1257 C4 Carbon tetramer 3ΣgD∞h
1258 C4 Carbon tetramer   
1259 C4+ Carbon tetramer cation 2ΠgD∞h
1260 C4H2 Diacetylene 1ΣgD∞h
1261 C4H2+ diacetlyene cation 2ΠgD∞h
1262 C4H2+ diacetlyene cation   
1263 C2H3CCH 1-Buten-3-yne 1A'C1
1264 C4H4 cyclobutadiene 1AgD2h
1265 C4H4 cyclobutadiene 1A1gD4h
1266 C4H4 Tetrahedrane   
1267 H2CCCCH2 Butatriene 1AgD2h
1268 C4H6 1-Methylcyclopropene 1AC1
1269 C4H6 Cyclobutene 1A1C2v
1270 C4H6 Methylenecyclopropane 1A1C2v
1271 CH2CCHCH3 1,2-Butadiene 1A'C1
1272 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1273 CH3CCCH3 2-Butyne 1A1'D3h
1274 CHCCH2CH3 1-Butyne 1A'Cs
1275 C4H8 methylcyclopropane 1A'Cs
1276 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1277 CH2CHCH2CH3 1-Butene 1AC1
1278 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1279 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1280 Al(CH3)3 trimethyl aluminum 1A'C3h
1281 C(CH3)3 Tert-butyl radical 2A"C3v
1282 CH2CH(CH3)2 Isobutyl radical 2A'C1
1283 CH3CHCH2CH3 2-Butyl radical 1AC1
1284 CH3CH(CH3)CH3 Isobutane 1A1C3v
1285 CH3CH2CH2CH3 Butane 1AgAnti
1286 CH3CH2CH2CH3 Butane 1AGauche
1287 SiH(CH3)3 trimethylsilane 1A1C3v
1288 Li3N trilithium nitride 1A'D3h
1289 Li3N trilithium nitride 1A1C3v
1290 C2N2 Cyanogen 1ΣgD∞h
1291 C2N2+ Cyanogen cation 2ΠgD∞h
1292 P4 Phosphorus tetramer 1A1Td
1293 As4 Arsenic tetramer 1A1Td
1294 HCCCN Cyanoacetylene 1ΣC∞v
1295 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1296 H2CNCN cyanamide, methylene   
1297 HNCCNH Ethenediimine   
1298 C3H3N acrylonitrile 1A'Cs
1299 C3H3N+ acrylonitrile cation 2A"Cs
1300 CH3N3 methyl azide 1A'Cs
1301 NH2CCNH2 Diaminoacetylene 1AC2
1302 NH2CH2CN Aminoacetonitrile 1A'Cs
1303 CH3NHN2+ methyl azide, protonated 1AC1
1304 C2H5CN ethyl cyanide 1A'Cs
1305 CH5N3 Guanidine 1AC1
1306 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1307 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1308 H2NCHCHNH2 diaminoethylene   
1309 CH6N3+ guanidinium 1A1'D3h
1310 CH6N3+ guanidinium 1A1D3
1311 C3H7N Cyclopropylamine 1A'C1
1312 CH7N3 triaminomethane   
1313 C4H8 cyclobutane 1A1D2d
1314 C2H8N2 Ethylenediamine 1AgC2h
1315 CH3NHNHCH3 dimethyl hydrazine 1AC2
1316 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1317 N(CH3)3 Trimethylamine 1A1C3v
1318 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1319 P(CH3)3 trimethylphosphine 1A1C3v
1320 N(SiH3)3 trisilylamine   
1321 As(CH3)3 trimethyl arsine 1A1C3v
1322 (CH3)3NH+ protonated trimethyl amine   
1323 C3H7NH3+ n-propylamine, protonated 1A'Cs
1324 C3O Tricarbon monoxide 1ΣC∞v
1325 B2O2 Diboron dioxide 1ΣgD∞h
1326 ONNO NO dimer 1Agtrans C2H
1327 ONNO NO dimer 1A1cis C2V
1328 S2N2 Disulfur dinitride 1AGD2h
1329 CO3-- carbonate 1A1'D3h
1330 CS3-- Carbonotrithioate   
1331 NO3 Nitrogen trioxide 2A1'all bonds equal
1332 NO3 Nitrogen trioxide 2B2one long, two short
1333 NO3- nitrate anion 1A1'D3h
1334 NO3+ nitrogen trioxide cation 1A1C2v
1335 NO3+ nitrogen trioxide cation 1A1'D3h
1336 SO3 Sulfur trioxide 1A1'D3h
1337 SO3- Sulfur trioxide anion 2A1pyramidal
1338 SO3- Sulfur trioxide anion 2A2"planar
1339 SO3+ Sulfur trioxide cation 2A2'D3h
1340 SeO3 selenium trioxide 1A1'D3h
1341 S4 Sulfur tetramer   
1342 S4 Sulfur tetramer   
1343 S4 Sulfur tetramer   
1344 HCO3- bicarbonate anion 1A'Cs
1345 HNO3 Nitric acid 1A'Cs
1346 HSO3 Hydroxysulfonyl radical 2AC1
1347 NH2NO2 nitramide 1A'Cs
1348 C3H2O Propadienal   
1349 C3H2O Propadienal   
1350 C2H2O2 Ethanedial 1AgC2h
1351 H2CO3 Carbonic acid 1A1C2v
1352 H2CO3 Carbonic acid   
1353 H2NO3+ Nitric Acid, Protonated 1A1C2v
1354 H2SO3 Sulfurous acid 1A'Cs
1355 CH3NCO methylisocyante   
1356 HOCH2CN cyanomethanol   
1357 CH3COO- acetate anion 1A'eclipsed
1358 CH3NO2 Methane, nitro- 1A'Cs
1359 CH3ONO Methyl nitrite 1A'C1
1360 NH2COOH Carbamic acid 1A'Cs
1361 NH2COOH Carbamic acid 1AC1
1362 H3BO3 Boric acid 1A'C3h
1363 H3AlO3 Aluminum hydroxide   
1364 H3CO3+ carbonic acid, protonated 1A'C3h
1365 C3H4O 2-Propyn-1-ol 1A'Cs
1366 C3H4O allenol 1A'Cs
1367 C3H4O Cyclopropanone 1A1C2v
1368 C3H4O Methylketene 1A'Cs
1369 CH2CHCHO Acrolein 1A'Cs
1370 NH2CONH2 Urea 1AC2
1371 NH2CONH2 Urea 1A'Cs
1372 NH2CONH2 Urea 1A1C2v
1373 NH2CONH2+ Urea cation 2A2C2
1374 NH2CSNH2 Thiourea 1AC2
1375 C2H4O2 1,3-dioxetane 1AgD2h
1376 CH3COOH Acetic acid 1A'Cs
1377 CH3OCHO methyl formate 1A'Cs
1378 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1379 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1380 NH3COOH+ protonated Carbamic acid 1A'Cs
1381 H2OHCOOH Water formic acid dimer 1 1AC1
1382 H2OHCOOH Water formic acid dimer 2 1AC1
1383 HCOOHH2O Formic acid water dimer 1AC1
1384 HOCH2OOH hydroxy methyl peroxide 1AC1
1385 CH3COCH2 Acetonyl radical 2A"Cs
1386 CH2C(OH)NH2 1-amino vinyl alchohol   
1387 CH3C(OH)=NH Ethaninidic acid   
1388 CH3CHNOH Acetaldoxime 1A'CS trans
1389 CH3CHNOH Acetaldoxime 1A'CS cis
1390 CH3CONH2 Acetamide 1A'C1
1391 HCONHCH3 N-methylformamide 1A'CS cis
1392 HCONHCH3 N-methylformamide 1A'CS trans
1393 CH3CSNH2 Ethanethioamide   
1394 CH5N2O+ urea, N-protonated 1A'Cs
1395 H2NCOHNH2+ urea, protonated 1A'Cs
1396 C2H5OO ethylperoxy radical 2A'Cs
1397 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1398 C3H5OH Cyclopropanol 1AC1
1399 C3H6O 2-Propen-1-ol 1AC1
1400 C3H6O Acetone enol 1A'Cs
1401 C3H6O Oxetane 1A1C2v
1402 C3H6O Oxetane 1A'Cs
1403 C3H6O Propylene oxide 1AC1
1404 CH3CH2CHO Propanal 1A'Cs
1405 CH3COCH3 Acetone 1A1C2v
1406 CH3COCH3 Acetone 3A"Cs
1407 C3H6S Thietane 1A'Cs
1408 C3H6S Thiirane, methyl- 1AC1
1409 CH3CSCH3 Thioacetone 1A1C2v
1410 C2H6O2 1,2-Ethanediol 1AgC2h
1411 CH3OOCH3 dimethylperoxide 1AgC2h
1412 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1413 CH3SSCH3 Disulfide, dimethyl 1AC2
1414 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1415 C3H7OH 1-Propanol 1A'Cs
1416 CH3CHOHCH3 Isopropyl alcohol 1AC1
1417 CH3OC2H5 Ethane, methoxy- 1A'Cs
1418 C3H7SH 1-Propanethiol 1A'Cs
1419 CH3CHSHCH3 2-Propanethiol 1A'Cs
1420 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1421 H2OCH3OCH3 water dimethylether dimer 1AC1
1422 Li2F2 Lithium fluoride dimer   
1423 Na2Cl2 Disodium dichloride 1AgC2h
1424 C2F2 difluoroacetylene 1ΣgD∞h
1425 C2Cl2 dichloroacetylene 1ΣgC2h
1426 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1427 FNO2 Nitryl fluoride 1A1C2v
1428 FONO Nitrosyl hypofluorite 1A'CS cis
1429 ClNO2 Nitryl chloride 1A1C2v
1430 ClONO chlorine nitrite 1A'CS cis
1431 BrONO Bromine nitrite 1A'CS cis
1432 N2F2 (Z)-Difluorodiazene 1A1C2v
1433 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1434 CF2O Carbonic difluoride 1A1C2v
1435 CF2O+ Carbonic difluoride cation   
1436 COFCl Carbonic chloride fluoride 1A'Cs
1437 CCl2O Phosgene 1A1C2v
1438 Cl2CS Thiophosgene 1A1C2v
1439 COBr2 Carbonic dibromide 1A1C2v
1440 BF3 Borane, trifluoro- 1A'D3h
1441 BF3- Borane, trifluoro- anion 2A1D3h
1442 BF3- Borane, trifluoro- anion 2A1C3v
1443 BF3+ boron trifluoride cation 2A2'D3h
1444 BF3+ boron trifluoride cation 2B2C2v
1445 BF3+ boron trifluoride cation   
1446 AlF3 Aluminum trifluoride 1A1'D3h
1447 AlF2Cl Aluminum chloride difluoride 1A1C2v
1448 ScF3 Scandium trifluoride 1A1'D3h
1449 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1450 BCl3 Borane, trichloro- 1A1'D3h
1451 BCl3+ Boron Trichloride cation   
1452 GaF3 Gallium trifluoride 1A1'D3h
1453 AlCl3 Aluminum trichloride 1A1'D3h
1454 GaCl3 Gallium trichloride 1A1'D3h
1455 BBr3 Boron tribromide 1A1'D3h
1456 ClO3- chlorate anion 1A1C3v
1457 CF3 Trifluoromethyl radical 2A1C3v
1458 CF3- Trifluoromethyl anion 1A1C3v
1459 CF3+ Trifluoromethyl cation 1A1'D3h
1460 CF2Cl difluorochloromethyl radical   
1461 SiF3 Silicon trifluoride radical 2A1C3v
1462 SiF3+ Silicon trifluoride cation 1A1'D3h
1463 CFCl2 dichlorofluoromethyl radical   
1464 CCl3 Trichloromethyl radical 2A1C3
1465 CCl3- Trichloromethyl anion 1A1C3v
1466 CCl3+ Trichloromethyl cation 1A1'D3h
1467 SiCl3 trichlorosilyl radical 2A1C3v
1468 SiCl3+ trichlorosilyl cation 1A1'D3h
1469 CBr3 tribromomethyl radical   
1470 FOOF Perfluoroperoxide 1AC2
1471 ClO2F Chloryl fluoride 1A'Cs
1472 F2SO Thionyl Fluoride 1A'Cs
1473 ClOOCl Dichlorine dioxide 1AC2
1474 FSSF Difluorodisulfane 1AC2
1475 S2F2 Thio-thionyl fluoride 1A'Cs
1476 SOCl2 thionyl chloride 1A'Cs
1477 SSCl2 Thiothionyl chloride   
1478 SeOCl2 selenium oxychloride 1A'Cs
1479 NF3 Nitrogen trifluoride 1A1C3v
1480 NF3- Nitrogen trifluoride anion 2A1C3v
1481 NF3- Nitrogen trifluoride anion 2ACs
1482 NF3+ Nitrogen trifluoride cation 2A1C3v
1483 PF3 Phosphorus trifluoride 1A1C3v
1484 NCl3 nitrogen trichloride 1A1C3v
1485 AsF3 Arsenic trifluoride 1A1C3v
1486 PCl3 Phosphorus trichloride 1A1C3v
1487 AsCl3 Arsenous trichloride 1A1C3v
1488 NBr3 Nitrogen Tribromide 1A1C3v
1489 PBr3 Phosphorus tribromide 1A1C3v
1490 ClSSCl Disulfur dichloride 1AC2
1491 SF3 Sulfur trifluoride 2A'Cs
1492 ClF3 Chlorine trifluoride 1A1'D3h
1493 ClF3 Chlorine trifluoride 1A1C2v
1494 BrF3 Bromine trifluoride 1A1C2v
1495 HClO3 Chloric Acid 1A'Cs
1496 HClO3 Chloric Acid 1AC1
1497 CHF3 Methane, trifluoro- 1A1C3v
1498 CHF2Cl difluorochloromethane 1A'Cs
1499 SiHF3 trifluorosilane   
1500 CHFCl2 fluorodichloromethane 1A'Cs
1501 CDCl3 trichloromethane-d 1A1C3v
1502 CHCl3 Chloroform 1A1C3v
1503 CHBrF2 Methane, bromodifluoro- 1A'Cs
1504 SiHCl3 Trichlorosilane 1A1C3v
1505 CHFClBr fluorochlorobromomethane 1AC1
1506 CHBrCl2 Methane, bromodichloro- 1A'Cs
1507 CHBr2F dibromofluoromethane   
1508 CHClBr2 Methane, dibromochloro- 1A'Cs
1509 CHBr3 bromoform 1A1C3v
1510 NF3H+ protonated nitrogen trifluoride 1A1C3v
1511 AsF3H+ Arsenic trifluoride, protonated   
1512 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1513 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1514 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1515 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1516 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1517 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1518 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1519 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1520 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1521 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1522 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1523 CH3COF Acetyl fluoride 1A'NULL
1524 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1525 CH3COCl Acetyl Chloride 1A'Cs
1526 C2H4F2 1,2-difluoroethane 1AgC2H anti
1527 C2H4F2 1,2-difluoroethane 1AC2 gauche
1528 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1529 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1530 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1531 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1532 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1533 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1534 CH2BrCH2Cl 1-bromo-2-chloroethane   
1535 CH2BrCH2Cl 1-bromo-2-chloroethane   
1536 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1537 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1538 CH2CHCH2F Allyl Fluoride   
1539 CH3CHCHF trans-1-Fluoro-1-propene   
1540 C3H5Cl 1-Propene, 3-chloro- 1AC1
1541 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1542 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1543 CH2FCH2OH 2-fluoroethanol   
1544 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1545 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1546 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1547 CH2FCH2CH3 1-Fluoropropane   
1548 CH3CHFCH3 2-Fluoropropane 1A'Cs
1549 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1550 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1551 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1552 CH3CH2CH2Br n-propyl bromide 1A'Cs
1553 CH3CHBrCH3 i-propyl bromide 1A'Cs
1554 B5H9 pentaborane9   
1555 C5H4 pentatetraene   
1556 C5H5 cyclopentadienyl radical 2E1"D5h
1557 C5H5- cylopentadienyl anion 1A1'D5h
1558 C5H6 1,3-Cyclopentadiene 1A1C2v
1559 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1560 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1561 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1562 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1563 C5H6 Cyclopropylacetylene 1A'C1
1564 C5H6 Propellane 1A1D3h
1565 C5H7 1,3-pentadienyl radical 2B1C2v
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 Ethenylcyclopropane 1A'Cs
1578 C5H10 1-Butene, 2-methyl- 1AC1
1579 C5H10 2-Butene, 2-methyl- 1A'Cs
1580 C5H10 2-Pentene, (E)- 1A'Cs
1581 C5H10 2-Pentene, (Z)- 1AC1
1582 C5H10 Cyclopentane 1AC1
1583 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1584 CH2CHCH2CH2CH3 1-pentene 1AC1
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 Si(CH3)4 tetramethylsilane 1A1Td
1591 N2O3 Dinitrogen trioxide 1A'Cs
1592 C3H2N2 Malononitrile 1A1Cs
1593 CH2N4 1H-Tetrazole 1A'Cs
1594 C3H3N2 imidazolyl radical 2B1C2v
1595 C3H3N2- imidizolyl anion 1A1C2v
1596 C4H4N pyrrolide radical 2A2C2v
1597 C4H4N- pyrrolide anion 1A1C2v
1598 C3H4N2 1H-Imidazole 1A'Cs
1599 C3H4N2 1H-Pyrazole 1A'Cs
1600 C3H4N2 2H-Imidazole 1A1C2v
1601 C3H4N2 4H-Imidazole 1A'Cs
1602 C4H5N (E)-2-Butenenitrile 1A'Cs
1603 C4H5N (Z)-2-Butenenitrile 1A'Cs
1604 C4H5N 2H-pyrrole 1A'Cs
1605 C4H5N 3H-pyrrole 1A'Cs
1606 C4H5N Cyclopropanecarbonitrile 1A'Cs
1607 C4H5N Pyrrole 1A1C2v
1608 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1609 C4H6N+ pyrrole, beta-protonated 1A'Cs
1610 C4H6N+ pyrrole, protonated 1A1C2v
1611 C3H6N2 3-Aminopropionitrile 1A'Cs
1612 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1613 CH3CH2CH2CN Butanenitrile 1A'Cs
1614 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1615 C5H8 Spiropentane 1A1D2d
1616 C4H9N Cyclobutylamine 1A'Cs
1617 C4H9N Pyrrolidine 1A'Cs
1618 C3H10N2 1,2-Diaminopropane 1AC1
1619 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1620 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1621 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1622 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1623 NH(C2H5)2 diethylamine 1A'Cs
1624 NC4H12+ tetramethyl ammonium cation 1A1Td
1625 C3O2 Carbon suboxide 1ΣGD∞h
1626 C3O2+ Carbon suboxide cation 2ΠUD∞h
1627 MgCO3 Magnesium Carbonate 1A1C2v
1628 BeCO3 Beryllium Carbonate 1A1C2v
1629 CaCO3 Calcium Carbonate 1A1C2v
1630 ONONO Nitrosyl nitrite 1A1C2v
1631 PO4--- phosphate 1A1Td
1632 SO4-- sulfate 1A1Td
1633 HOONO2 peroxy nitric acid 1AC1
1634 C3H2O2 Propiolic acid 1A'Cs
1635 CHOCOOH oxo acetic acid 1A'Cs
1636 CHOOCHO diformyl ether   
1637 H2SO4 Sulfuric acid 1AC1
1638 H2SeO4 Selenic acid 1AC2
1639 C3H3NO Isoxazole 1A'Cs
1640 C3H3NO Oxazole 1A'Cs
1641 C3H3NS Thiazole   
1642 CH3C(O)OO acetyl peroxy radical 1A'Cs
1643 CH3NO3 Methyl nitrate 1A'Cs
1644 H3PO4 Phosphoric Acid 1AC3
1645 C4H4O Furan 1A1C2
1646 CH3COCCH 3-butyn-2-one 1A'Cs
1647 C4H4S Thiophene 1A1C2v
1648 C4H4Se selenophene   
1649 C3H4O2 β–Propiolactone 1A'Cs
1650 C3H4O2 2-Propenoic acid 1A'Cs
1651 C3H4O2 propanedial 1AC1
1652 C3H4O2 propenalol 1A'Cs
1653 C2H4O3 1,2,3-trioxolane 1A'Cs
1654 C2H4O3 trioxolane124 1AC2
1655 HOCH2COOH Hydroxyacetic acid 1ACs
1656 CH2CHCONH2 Acrylamide 1ACs
1657 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1658 CH3OCH2CN Methoxyacetonitrile 1AC1
1659 CH5N3S Hydrazinecarbothioamide 1AC1
1660 H2NCH2COOH Glycine 1A'Cs
1661 CH3SO2NH2 methanesulfonamide 1A'Cs
1662 C4H6O cis-2-butenal 1ACs
1663 C4H6O Cyclobutanone 1A1C2v
1664 C4H6O Furan, 2,3-dihydro- 1AC1
1665 C4H6O Furan, 2,5-dihydro- 1A1Cs
1666 CH2CHOCHCH2 Vinyl ether 1A1C2v
1667 CHOCHCHCH3 2-Butenal 1A'Cs
1668 C4H6S Thiophene, 2,3-dihydro- 1AC1
1669 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1670 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1671 CH2CHSCHCH2 Divinyl sulfide   
1672 C2H6N2O Urea, methyl- 1AC1
1673 C3H6O2 1,3-Dioxolane 1AC2
1674 CH3COOCH3 methyl acetate 1A'Cs
1675 HCOOC2H5 Ethyl formate 1A'Cs
1676 C2H6O2S Dimethyl sulfone 1A1C2v
1677 CH3SSSCH3 dimethyl trisulfide 1AC2
1678 C3H7NO dimethylformamide 1A'Cs
1679 C3H7NO dimethylformamide 1AC1
1680 C3H7NO dimethylformamide 1A'CS methyls geared
1681 C3H7NO Propanamide 1A'C1
1682 C2H3OC2H5 Ethene, ethoxy- 1AC1
1683 C4H8O Cyclobutanol 1A'C1
1684 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1685 CH3COCH2CH3 2-Butanone 1A'Cs
1686 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1687 CHOCH2CH2CH3 Butanal 1A'Cs
1688 C4H8S Thiophene, tetrahydro- 1AC1
1689 C3H8O2 1,3-Propanediol 1A1C1
1690 C3H8O2 1,3-Propanediol 1AC1
1691 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1692 C3H8O2 Methane, dimethoxy- 1AC2
1693 C3H8O2 Methane, dimethoxy- 1A1C2v
1694 C3H8O2 Propylene glycol 1AC1
1695 C3H8S2 1,3-Propanedithiol 1A1C1
1696 C4H10O 1-Butanol 1A'Cs
1697 C4H10O 1-Propanol, 2-methyl- 1AC1
1698 C4H10O 2-Butanol, (.+/-.)- 1AC1
1699 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1700 C4H10O Ethoxy ethane 1A1C2v
1701 C4H10O Methyl propyl ether 1AC1
1702 C4H10O Propane, 2-methoxy- 1A'Cs
1703 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1704 C2H5SC2H5 Diethyl sulfide 1A1C2v
1705 C4H9SH 1-Butanethiol   
1706 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1707 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1708 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1709 FNO3 Fluorine nitrate 1A'Cs
1710 ClONO2 Chlorine nitrate 1A'Cs
1711 BrONO2 Bromine nitrate 1A'Cs
1712 TiCl4 Titanium tetrachloride 1A1Td
1713 ClO4- perchlorate anion 1A1Td
1714 BF4- tetrafluoroboron anion 1A1Td
1715 ClFO3 Perchloryl fluoride 1A1Cs
1716 SO2F2 Sulfuryl fluoride 1A1C2v
1717 SO2Cl2 Sulfuryl chloride 1A1C2v
1718 F3NO Nitrogen trifluoride oxide 1A1C3v
1719 F3PO Phosphoryl fluoride 1A1C3v
1720 Cl3PO Phosphoryl chloride 1A1C3v
1721 CF4 Carbon tetrafluoride 1A1Td
1722 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1723 SiF4 Silicon tetrafluoride 1A1Td
1724 CF2Cl2 difluorodichloromethane 1A1C2v
1725 TiF4 Titanium tetrafluoride 1A1Td
1726 CFCl3 Trichloromonofluoromethane 1A1C3v
1727 CF3Br Bromotrifluoromethane 1A1C3v
1728 GeF4 Germanium tetrafluoride 1A1Td
1729 CCl4 Carbon tetrachloride 1A1Td
1730 SiCl4 Silane, tetrachloro- 1A1Td
1731 CBrCl2F bromodichlorofluoromethane   
1732 CBrCl3 Methane, bromotrichloro- 1A1C3v
1733 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1734 GeCl4 Germanium Tetrachloride 1A1Td
1735 CBr2ClF dibromochlorofluoromethane   
1736 CBr2Cl2 dibromodichloromethane 1A1C2v
1737 CFBr3 fluorotribromomethane 1A1C3v
1738 CBr3Cl tribromochloromethane 1A1C3v
1739 CBr4 Carbon tetrabromide 1A1Td
1740 SiBr4 Silicon tetrabromide 1A1Td
1741 ClOF3 Chlorine trifluoride oxide 1A'Cs
1742 SF4 Sulfur tetrafluoride 1A1C2v
1743 SeF4 Selenium tetrafluoride   
1744 C2HF3 Trifluoroethylene 1A'Cs
1745 C2HF3+ Trifluoroethylene cation 2A"Cs
1746 CHClCCl2 Trichloroethylene 1A'Cs
1747 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1748 HClO4 perchloric acid 1ACs
1749 HSO3F Fluorosulfonic acid 1AC1
1750 CF3OH trifluoromethanol 1A'Cs
1751 CH2ClCCCl 1,3-dichloropropyne   
1752 CHCl2CCH 3,3-dichloropropyne   
1753 CHCl2CHO dichloroacetaldehyde 1AC1
1754 CHCl2CHO dichloroacetaldehyde   
1755 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1756 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1757 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1758 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1759 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1760 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1761 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1762 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1763 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1764 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1765 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1766 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1767 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1768 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1769 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1770 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1771 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1772 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1773 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1774 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1775 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1776 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1777 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1778 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1779 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1780 C2H2N2O Furazan   
1781 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1782 NH3BF3 Amminetrifluoroboron 1A1C3v
1783 C6H2 hexatriyne 1ΣgD∞h
1784 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1785 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1786 C6H4 Benzyne 1A1C2v
1787 C6H5 phenyl 2A1C2v
1788 C6H6 Prismane   
1789 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1790 C6H6 2,4-Hexadiyne 1A1'D3h
1791 C6H6 Benzene 1A1gD6h
1792 C6H6 Benzvalene 1A1C2v
1793 C6H6 Dewar Benzene   
1794 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1795 C6H6 Trimethylenecycopropane 1A'D3h
1796 C6H7+ benzene, protonated 1A1C2v
1797 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1798 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1799 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1800 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1801 C6H8 1,4-Cyclohexadiene 1AgC2v
1802 C6H8 3-Methylenecyclopentene 1AC1
1803 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1804 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1805 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1806 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1807 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1808 C6H10 1,4-Hexadiene, (E)- 1AC1
1809 C6H10 1,4-Hexadiene, (Z)- 1AC1
1810 C6H10 1,5-Hexadiene 1AgC2
1811 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1812 C6H10 1-Hexyne 1A'Cs
1813 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1814 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1815 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1816 C6H10 2-Hexyne 1A'C1
1817 C6H10 3-Hexyne 1A1C2v
1818 C6H10 cyclohexene 1AC2
1819 C6H10 Cyclopentene, 1-methyl- 1AC1
1820 C6H10 Cyclopentene, 3-methyl- 1AC1
1821 C6H10 Cyclopentene, 4-methyl- 1AC1
1822 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1823 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1824 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1825 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1826 C6H12 (E)-2-Hexene 1A'Cs
1827 C6H12 (E)-2-Hexene 1AC1
1828 C6H12 (E)-2-Hexene 1A'Cs
1829 C6H12 (E)-3-methylpent-2-ene 1AC1
1830 C6H12 (Z)-3-methylpent-2-ene 1AC1
1831 C6H12 (Z)-hex-2-ene 1AC1
1832 C6H12 (Z)-hex-2-ene 1AC1
1833 C6H12 2,3-dimethylbut-1-ene 1A'C2
1834 C6H12 3-methylenepentane 1AC1
1835 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1836 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1837 C6H12 Cyclohexane 1A1gChair
1838 C6H12 Cyclohexane 1Atwist boat
1839 C6H12 Cyclopentane, methyl- 1AC1
1840 C6H12 Ethylcyclobutane 1AC1
1841 C6H12 hex-1-ene 1A'Cs
1842 C6H14 Butane, 2,2-dimethyl- 1A'C1
1843 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1844 C6H14 Hexane 1AgC2h
1845 C6H14 Pentane, 2-methyl- 1AC1
1846 C6H14 Pentane, 3-methyl- 1A'Cs
1847 C4N2 2-Butynedinitrile 1ΣgD∞h
1848 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1849 C4H2N2 Fumaronitrile 1AgC2h
1850 C2H2N4 sym-tetrazine 1AgD2h
1851 C3H3N3 1,3,5-Triazine 1A1'D3h
1852 CH3N5 5-Aminotetrazole 1AC1
1853 C4H4N2 1,3-Diazine 1A1C2v
1854 C4H4N2 Pyrazine 1AgD2h
1855 C4H4N2 Pyridazine 1A1C2v
1856 C4H4N2 Succinonitrile 1AgC2h
1857 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1858 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1859 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1860 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1861 C5H5N Pyridine 1A1C2v
1862 B3N3H6 borazine 1A1'D3h
1863 C6H6 Fulvene 1A1C2v
1864 C5H6N+ Pyridinium 1A1C2v
1865 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1866 C5H7N (E)-2-Pentenenitrile 1A'Cs
1867 C5H7N (E)-3-Pentenenitrile 1AC1
1868 C5H7N (Z)-2-Pentenenitrile 1AC1
1869 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1870 C5H7N Cyclobutanecarbonitrile 1A'Cs
1871 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1872 C5H9N Butanenitrile, 2-methyl- 1AC1
1873 C5H9N Pentanenitrile 1A'Cs
1874 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1875 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1876 C5H11N Cyclopentanamine 1A'Cs
1877 C5H11N Piperidine 1A'NH equatorial
1878 C5H11N Piperidine 1A'NH axial
1879 C4H12N2 1,2-Butanediamine 1AC1
1880 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1881 Na2CO3 Sodium Carbonate 1A1C2v
1882 C2O4-- oxalate anion 1AgD2h
1883 C2O4-- oxalate anion 1A1D2d
1884 MgSO4 Magnesium Sulfate 1A1C2v
1885 N2O4 Dinitrogen tetroxide 1AgD2d
1886 C3H2O3 vinylene carbonate   
1887 C2H2O4 Oxalic Acid 1AgC2h
1888 C2H3NO3 Oxamic acid 1A'H out
1889 C2H3NO3 Oxamic acid 1A'H in
1890 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1891 C2H4N2O2 Oxalamide 1AgC2h
1892 C2H4N2S2 Ethanedithioamide 1AGC2h
1893 C2H4CO3 Ethylene carbonate 1A1C2v
1894 C2H4CO3 Ethylene carbonate 1AC2
1895 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1896 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1897 C4H5NO 3-Methylisoxazole 1AC1
1898 C4H5NO Isoxazole, 5-methyl- 1AC1
1899 C4H5NS 4-Methylthiazole 1AC1
1900 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1901 C5H6O 2H-Pyran   
1902 C5H6O 2-methylfuran 1AC1
1903 C5H6O 2-methylfuran 1A'Cs
1904 C5H6O 3-Methylfuran 1A'Cs
1905 C5H6O Pentadienal   
1906 C5H6S Thiophene, 2-methyl- 1A'Cs
1907 C5H6S Thiophene, 3-methyl- 1A'Cs
1908 C4H6O2 γ–Butyrolactone 1AC1
1909 C4H6O2 2,3-Butanedione 1AgC2h
1910 C4H6O2 2,3-Butanedione 1AC2
1911 C4H6O2 2,3-Butanedione 1AgCi
1912 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1913 C4H6O2 Crotonic Acid 1A'Cs
1914 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1915 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1916 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1917 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1918 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1919 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1920 C4H6OS Vinyl sulfoxide 1A'Cs
1921 CH6N4S Carbonothioic dihydrazide 1AC2
1922 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1923 C2H6N2O2 Dimethylnitroamine 1AC1
1924 C3H6O3 1,3,5-Trioxane 1A1C1
1925 C3H6S3 1,3,5-Trithiane 1A1C3v
1926 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1927 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1928 C4H7NO 2-Pyrrolidinone 1AC1
1929 C4H7NO Ethoxyacetonitrile 1A'Cs
1930 C4H7NO Methacrylamide 1AC1
1931 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1932 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1933 C3H7ONO Propyl nitrite 1A'Cs
1934 C3H7ONO Propyl nitrite 1AC1
1935 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1936 CH3CH(NH2)COOH Alanine 1AC1
1937 CH3NHCH2COOH Sarcosine 1AC1
1938 NH2CH2CH2COOH β–alanine 1AC1
1939 NH2COOC2H5 Urethane 1AC1
1940 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1941 C5H8O Cyclopentanone 1AC2
1942 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1943 C5H8O Methyl cyclopropyl ketone 1A'Cs
1944 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1945 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1946 NH2CONHC2H5 Urea, ethyl- 1AC1
1947 C4H8O2 1,3-Dioxane 1A'Cs
1948 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1949 C4H8O2 1,4-Dioxane 1AgC2h
1950 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1951 C4H8O2 Ethyl acetate 1A'Cs
1952 C4H8OS s-Ethyl thioacetate 1AC1
1953 C3H8O3 1,2,3-Propanetriol 1AC1
1954 C3H8O2S (Methylsulfonyl)ethane 1AC1
1955 C4H9NO Butanamide 1AC1
1956 C4H9NO Propanamide, 2-methyl- 1AC1
1957 C5H10O 2-Butanone, 3-methyl- 1AC1
1958 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1959 C5H10O 2-methylbutyraldehyde 1AC1
1960 C5H10O 2-Pentanone 1A'Cs
1961 C5H10O 3-Pentanone 1A1C2v
1962 C5H10O Cyclopentanol 1AC1
1963 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1964 C5H10O Pentanal 1A'C1
1965 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1966 C5H10S 3-Ethylthio-1-propene 1A'C1
1967 C5H10S Cyclopentanethiol 1AC1
1968 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1969 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1970 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1971 C4H10O2 1,3-Butanediol 1AC1
1972 C4H10O2 1,4-Butanediol 1AgC2h
1973 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1974 C4H10OS Diethyl sulfoxide 1AC1
1975 C4H10S2 1,4-Butanedithiol 1AgC2h
1976 C4H11NO Diethylhydroxylamine 1A'Cs
1977 C5H12O 1-Butanol, 2-methyl- 1AC1
1978 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1979 C5H12O 1-Pentanol 1A'Cs
1980 C5H12O 2-Butanol, 3-methyl- 1AC1
1981 C5H12O 2-Pentanol 1AC1
1982 C5H12O 3-Pentanol 1AC1
1983 C5H12O Butane, 1-methoxy- 1A'Cs
1984 C5H12O Propane, 1-ethoxy- 1A'Cs
1985 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1986 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1987 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1988 C5H12S 1-Pentanethiol 1A'C1
1989 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1990 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1991 C5H12S Butane, 1-(methylthio)- 1A'Cs
1992 C5H12S Ethyl propyl sulfide 1A'Cs
1993 C5H12S Propane, 2-(ethylthio)- 1A'C1
1994 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1995 C4F2 difluorobutadiyne   
1996 ClCOClCO Oxalyl chloride 1AGC2h
1997 CF3CN Acetonitrile, trifluoro- 1A1C3v
1998 B2Cl4 Diboron tetrachloride 1A1D2
1999 C2F4 Tetrafluoroethylene 1AgD2h
2000 C2ClF3 Ethene, chlorotrifluoro-   
2001 CF2CCl2 difluorodichloroethylene 1A1C2v
2002 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2003 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2004 C2Cl4 Tetrachloroethylene 1AgD2h
2005 C2Br4 tetrabromoethene   
2006 CF3OF Trifluoromethylhypofluorite 1A'Cs
2007 SiF5- silicon pentafluoride anion   
2008 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2009 PF5 Phosphorus pentafluoride 1A1'D3h
2010 AsF5 Arsenic pentafluoride 1A1'D3h
2011 PCl5 Phosphorus pentachloride 1A1'C4v
2012 SF5 Sulfur pentafluoride 2A1C4v
2013 SF5+ pentafluoro sulfur cation 1A1'D3h
2014 BrF5 bromine pentafluoride 1A1C4v
2015 ClF5 chlorinepentafluoride 1A1C4v
2016 CF3CHO trifluoroacetaldehyde 1A'Cs
2017 CCl3CHO trichloroacetaldehyde 1A'Cs
2018 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2019 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2020 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2021 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2022 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2023 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2024 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2025 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2026 C4H3ClO Furan, 2-chloro 1A'Cs
2027 C4H3ClO Furan,3-chloro 1A'Cs
2028 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2029 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2030 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2031 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2032 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2033 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2034 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2035 C5H11Cl Pentane, 1-chloro- 1A'Cs
2036 C4H8O2 Butanoic acid 1AC1
2037 C6H5CH2 benzyl radical 2B1Cs
2038 C7H7 cycloheptatrienyl radical 2A2C2v
2039 C7H7+ cycloheptatrienyl cation 1A1'D7h
2040 C6H5CH3 toluene 1A'Cs
2041 C7H8 Norbornadiene 1A1C2v
2042 C7H12 Norbornane 1A1C2v
2043 C7H16 2-methylhexane 1AC1
2044 C7H16 3-methylhexane 1AC1
2045 C7H16 3-methylhexane   
2046 C7H16 heptane 1A1C2v
2047 CH(CN)3 tricyanomethane   
2048 HN=C=C(CN)2 Dicyanoketenimine   
2049 C6H5NH2 aniline 1A'Cs
2050 N2O5 Dinitrogen pentoxide 1A'Cs
2051 N2O5 Dinitrogen pentoxide  C2
2052 C4H2O3 Maleic Anhydride 1A1C2v
2053 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2054 C5H4O2 furfural 1A'OCCO cis
2055 C5H4O2 furfural 1A'OCCO trans
2056 C6H5O phenoxy radical 2B1C2v
2057 C5H5NO 2(1H)-Pyridinone 1A'Cs
2058 C5H5NO 2(3H)-Pyridinone 1ACs
2059 C5H5NO 2(5H)-Pyridinone 1A'Cs
2060 C5H5NO 2-Pyridinol 1A'Cs
2061 C5H5NO 3(2H)-Pyridinone 1A'Cs
2062 C5H5NO 3(4H)-Pyridinone 1A'C1
2063 C5H5NO 3(6H)-Pyridinone 1A'Cs
2064 C5H5NO 3-Pyridinol 1A'Cs
2065 C5H5NO 4(1H)-Pryidinone 1A'Cs
2066 C5H5NO 4(3H)-Pryidinone 1A'Cs
2067 C5H5NO 4-Pyridinol 1A'Cs
2068 C6H5OH phenol 1A'Cs
2069 C6H6O 2,4-Cyclohexadienone 1ACs
2070 C6H6O 2,5-Cyclohexadienone 1A1C2v
2071 HO2CCHNH2CH2OH Serine 1AC1
2072 C5H8O2 Acetylacetone 1AC2
2073 C7H10 Norbornene   
2074 C6H10O cyclohexanone 1A'Cs
2075 C6H12O Oxepane   
2076 C3H7OC3H7 di-n-propyl ether 1A1C2v
2077 C3H7OC3H7 di-n-propyl ether 1AC2
2078 F2CCCF2 tetrafluoroallene   
2079 CF3COO- trifluoro acetate anion 1A'Cs
2080 CF3COF trifluoroacetyl fluoride 1A'Cs
2081 CF3COCl trifluoroacetyl chloride 1A'Cs
2082 PF6 Hexafluorophosphate neutral 2B2C2v
2083 PF6- Hexafluorophosphate ion 1A1GOh
2084 SF6 Sulfur Hexafluoride 1A1GOh
2085 SeF6 Selenium hexafluoride 1A1GOh
2086 SF5Cl sulfur chloropentafluoride 1A1C4v
2087 CF3CHF2 pentafluoroethane 1A'Cs
2088 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2089 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2090 C6H5F Fluorobenzene 1A1C2v
2091 C6H5Cl chlorobenzene 1A1C2v
2092 C6H5Br bromobenzene 1A1C2v
2093 C8H6 Calicene 1A1C2v
2094 C6H5CCH phenylacetylene 1A1C2v
2095 C8H6 benzocyclobutadiene 1A1C2v
2096 C8H6 Pentalene 1AgC2h
2097 C6H5CHCH2 Styrene 1A'Cs
2098 C8H8 cubane 1A1GOh
2099 C8H8 cyclooctatetraene 1A1D2d
2100 C6H5CH2CH3 Ethylbenzene 1A'Cs
2101 CH3C6H4CH3 meta-xylene 1A'Cs
2102 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2103 C8H14 Bicyclo[2.2.2]octane 1A1D3
2104 C8H16 cyclooctane 1A1D4d
2105 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2106 C8H18 Octane 1AGC2h
2107 C6H12N2 Triethylenediamine 1A1'D3h
2108 S4N4 Tetrasulfur tetranitride   
2109 S8 Octasulfur 1A1D4d
2110 C6H4O2 parabenzoquinone 1AgD2h
2111 C4H4N2O2 Uracil 1A'Cs
2112 C6H5CHO benzaldehyde 1A'Cs
2113 C6H5OCH3 Anisole 1A'Cs
2114 C5H9NO2 Proline 1AC1
2115 C6H12O2 Hexanoic acid 1A1Cs
2116 C6H12O2 Hexanoic acid   
2117 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2118 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2119 CF3CF2Cl pentafluorochloroethane 1A'Cs
2120 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2121 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2122 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2123 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro-   
2124 C2F6 hexafluoroethane 1A1gD3d
2125 C2Cl6 hexachloroethane 1A1gD3d
2126 C6H4F2 orthodifluorobenzene 1A1C2v
2127 C6H4F2 1,4-difluorobenzene 1AgD2h
2128 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2129 C6H4Cl2 1,4-dichlorobenzene   
2130 C6H5NO nitrosobenzene 1A'Cs
2131 C9H8 Indene 1A'Cs
2132 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2133 C9H12 n-propyl benzene 1A'Cs
2134 C9H20 Nonane 1A1C2v
2135 C(CN)4 tetracyanomethane 1A1Td
2136 C5H4N4 purine 1ACs
2137 C8H7N Indole 1A'Cs
2138 C6H5NO2 Nitrobenzene 1A1C2v
2139 C6H5COOH benzoic acid 1A'Cs
2140 CH3COC6H5 acetophenone 1AC1
2141 CH3COC6H5 acetophenone 1A'Cs
2142 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2143 C3F6 hexafluoropropene   
2144 C8H18O 1-Octanol   
2145 C10H8 Azulene 1A1C2v
2146 C10H8 naphthalene 1AgD2h
2147 C10H10 bullvalene   
2148 C10H16 adamantane 1A1Td
2149 C6N4 Tetracyanoethylene 1AGD2h
2150 C6N4- tetracyanoethylene anion 2B2GD2h
2151 C4F6 perfluorobutadiene 1AgC2h
2152 C4F6 perfluorobutadiene 1AC2
2153 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2154 C3F8 perfluoropropane 1A1C2v
2155 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2156 Fe(C5H5)2 ferrocene 1A1'D5h
2157 C12H8 Acenaphthylene 1A1C2v
2158 C12H8 biphenylene 1AgD2h
2159 C12H10 biphenyl 1AD2
2160 C6F6 hexafluorobenzene 1A1GD6h
2161 S2F10 disulphur decafluoride   
2162 C14H10 Anthracene 1AgD2h
2163 C14H10 Phenanthrene 1A1C2v
2164 C12H10N2 azobenzene 1AGC2h
2165 C16H10 Pyrene 1AgD2h

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 H+ Hydrogen atom cation h+  
4 Li+ Lithium atom cation li+  
5 Na+ Sodium atom cation na+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Ge- Germanium anion ge-  
9 Sn Tin atom sn  
10 Sn+ Tin cation sn+  
11 SnH4 Stannane snh4  
12 Sb Antimony atom sb  
13 SbH Antimony monohydride sbh  
14 SbH3 Stibine sbh3  
15 AsH4+ Arsonium ash4+  
16 Cr Chromium atom cr  
17 Te Tellurium atom te  
18 Te+ Tellurium atom cation te+  
19 TeH Telluryl radical teh  
20 H2Te Hydrogen Telluride h2te  
21 Mn Manganese atom mn  
22 I Iodine atom iodine  
23 I- Iodine atom anion iodine-  
24 I+ Iodine atom cation iodine+  
25 HI Hydrogen iodide hi  
26 HI+ Hydrogen iodide cation hi+  
27 H2I+ Iodonium h2i+  
28 Fe Iron atom fe  
29 Xe Xenon atom xe  
30 XeH+ Xenon, protonated xeh+  
31 Co Cobalt atom cobalt  
32 Ni Nickel atom ni  
33 Li2+ lithium diatomic cation li2+  
34 NaLi+ lithium sodium cation lina+  
35 BGa Boron Gallium bga  
36 Si2H2 disilyne si2h2  
37 C2H5- Ethyl anion c2h5-  
38 TiN Titanium mononitride tin  
39 AsP Arsenic monophosphide asp  
40 SbN Antimony nitride sbn  
41 HCP+ Phosphaethyne cation hcp+  
42 H2NN Isodiazene h2nn  
43 LiSe Lithium monoselenide lise  
44 GaS Gallium monosulfide gas  
45 GeSe Germanium monoselenide gese  
46 O2-- dioxygen dianion o2--  
47 TeO Tellurium monoxide teo  
48 Te2 Tellurium diatomic te2  
49 HNS- Sulfur imide anion hns-  
50 H2CSe Selenoformaldehyde h2cse  
51 H2Se2 hydrogen diselenide h2se2  
52 LiI Lithium Iodide lii  
53 NaI Sodium Iodide nai  
54 KI Potassium Iodide ki  
55 ZnF+ Zinc monofluoride cation znf+  
56 AlI Aluminum monoiodide ali  
57 GaBr Gallium monobromide gabr  
58 NBr nitrogen monobromide nbr  
59 SbF Antimony monofluoride sbf  
60 SbCl Antimony monochloride sbcl  
61 BrO+ Bromine monoxide cation bro+  
62 SBr Sulfur monobromide radical sbr  
63 SBr+ Sulfur monobromide cation sbr+  
64 IO Iodine monoxide io  
65 SeBr Selenium monobromide sebr  
66 IF Iodine monofluoride if  
67 ICl Iodine monochloride icl  
68 IBr Iodine monobromide ibr  
69 I2 Iodine diatomic i2  
70 I2+ Iodine diatomic cation i2+  
71 HSiF fluorosilylene hsif  
72 HSiCl Chlorosilylene hsicl  
73 HSiBr monobromosilylene hsibr  
74 HOI Hypoiodous acid hoi  
75 FHF Hydrogen difluoride fhf  
76 CD3F methylfluoride-d3 cd3f  
77 GeH3F monofluorogermane geh3f  
78 GeH3Cl monochlorogermane geh3cl  
79 CH3I methyl iodide ch3i  
80 SiH3I Silyl Iodide sih3i  
81 SiC2 Silicon dicarbide sic2  
82 CH3CHCH 1-propenyl radical ch3chch  
83 CuCN Copper cyanide cucn  
84 AlCN Aluminum monocyanide alcn  
85 AlNC Aluminum isocyanide alnc  
86 CNN Diazocarbene cnn  
87 HCNN diazomethyl radical hcnn  
88 CH3CHN methylmethaniminyl radical ch3chn  
89 NH2BHNH2 diaminoborane nh2bhnh2  
90 NH2CH2NH2 diaminomethane nh2ch2nh2  
91 NH2CH2NH3+ diaminoethane, protonated pdam  
92 LiO2 Lithium dioxide lio2  
93 SCTe Carbon sulfide Telluride scte  
94 TeO2 Tellurium Dioxide teo2  
95 CS2H+ Carbon disulfide, protonated cs2h+  
96 HNNO nitrosoazane hnno  
97 NH3CHO+ Formamide, N-Protonated nh3cho+  
98 ICN Cyanogen iodide icn  
99 FBO Boron monofluoride monoxide fbo  
100 BeBr2 Beryllium bromide bebr2  
101 INO Nitrosyl iodide ino  
102 FOO+ Fluorine dioxide cation foo+  
103 PF2+ Phosphorus difluoride cation pf2+  
104 SeF2 Selenium difluoride sef2  
105 SeCl2 Selenium Dichloride secl2  
106 SBr2 Sulfur dibromide sbr2  
107 SeBr2 Selenium dibromide sebr2  
108 Br3- tribromide anion br3-  
109 I3- triiodide i3-  
110 CH2FI fluoroiodomethane ch2fi  
111 CH2ClI chloroiodomethane ch2cli  
112 CH2BrI bromoiodomethane ch2bri  
113 CH2I2 Diiodomethane ch2i2  
114 C2H3I Vinyl iodide c2h3i  
115 CH3SiFH2 fluoromethylsilane ch3sifh2  
116 C2H5I Ethyl iodide c2h5i  
117 XeF2 Xenon difluoride xef2  
118 CH3CHCHCH2 methylallyl radical c4h7  
119 B(CH3)3 trimethylborane bme3  
120 C3H7N Azetidine azet  
121 Li2O2 dilithium dioxide li2o2  
122 Na2O2 disodium dioxide na2o2  
123 K2O2 dipotassium dioxide k2o2  
124 SO3-- Sulfate dianion so3--  
125 TeO3 Tellurium trioxide teo3  
126 C2H2CO cyclopropenone c2h2co  
127 HCCCHO 2-propynal hcccho  
128 C2H2O2+ Ethanedial cation c2h2o2+  
129 H2CS3 thiocarbonic acid h2cs3  
130 C2H3NO Nitrosoethylene c2h3no  
131 CH3COCH3- acetone anion ch3coch3-  
132 CH3SOCH3 Dimethyl sulfoxide dmso  
133 CH3COHCH3+ acetone, protonated acetoneh+  
134 Na2F2 Sodium Fluoride Dimer na2f2  
135 BClF2 Chlorodifluoroborane bclf2  
136 AlBr3 Aluminum Bromide albr3  
137 ClO3 Chlorine trioxide clo3  
138 BrO3- Bromate anion bro3-  
139 SbF3 Antimony Trifluoride sbf3  
140 SbCl3 Antimony Trichloride sbcl3  
141 AsBr3 Arsenic tribromide asbr3  
142 NI3 Nitrogen triiodide ni3  
143 PI3 Phosphorus triiodide pi3  
144 IF3 iodone trifluoride if3  
145 CHF2I difluoroiodomethane chf2i  
146 CHFClI fluorochloroiodomethane chfcli  
147 CHCl2I dichloroiodomethane chcl2i  
148 CHI3 Iodoform chi3  
149 C2H2Br2 1,1-dibromoethene c2h2br2  
150 CH2FCHO Fluoroacetaldehyde ch2fcho  
151 CH3CHF2 Ethane, 1,1-difluoro- ch3chf2  
152 CH2CFCH3 2-fluoropropene 2fpro  
153 C3H9O+ trimethyl oxonium cation c3h9o+  
154 C5H8 Cyclopentene c142290  
155 CH3CCCH2CH3 2-Pentyne 2pentyne  
156 C2H3N3 1H-1,2,4-Triazole c288880  
157 CH2CHCH2CN Allylcyanide ch2chch2cn  
158 B2O3 diboron trioxide b2o3  
159 HSO4- bisulfate anion hso4-  
160 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
161 C4H4O+ Furan cation furan+  
162 C3H4O2 Methyl glyoxal megly  
163 HOCHCCHOH allenediol aldiol  
164 CH3CH2COOH Propanoic Acid propanoic  
165 C4H8O Furan, tetrahydro- thf  
166 C4H10O+ 1-Butanol cation butanol1+  
167 CCl4+ Carbon tetrachloride cation ccl4+  
168 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
169 CF3I trifluoroiodomethane cf3i  
170 CCl3I trichloroiodomethane ccl3i  
171 CFClBrI fluorochlorobromoiodomethane cfclbri  
172 CF2I2 difluorodiiodomethane cf2i2  
173 CCl2I2 dichlorodiiodomethane ccl2i2  
174 CBr3I tribromoiododmethane cbr3i  
175 GeBr4 Germanium tetrabromide gebr4  
176 CI4 tetraiodomethane ci4  
177 SiI4 silicon tetraiodide sii4  
178 SCl4 Sulfur tetrachloride scl4  
179 CHClCCHCl 1,3-dichloroallene chclcchcl  
180 SiCl3CH3 methyltrichlorosilane sicl3ch3  
181 NH3BCl3 Amminetrichloroboron nh3bcl3  
182 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
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 C6H5- phenyl anion phenyl-  
191 C6H6 3,4-Dimethylenecyclobutene cb34m  
192 C6H6+ Benzene cation c6h6+  
193 C6H8 1,3-Cyclohexadiene cyhexadiene13  
194 C6H12 (E)-hex-3-ene e3hexene  
195 C6H12 (Z)-hex-3-ene z3hexene  
196 C6H12 2,3-dimethyl-but-2-ene tmeet  
197 C5H5N E-2,4-pentadienenitrile bdcn  
198 Li2CO3 Lithium Carbonate li2co3  
199 C4H4O2 2(5H)-Furanone furanone  
200 C2H4O4 Formic acid dimer fadimer  
201 C5H12S 2-Butanethiol, 2-methyl- c1679090  
202 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
203 B2F4 Diboron tetrafluoride b2f4  
204 C2F4+ Tetrafluoroethylene cation c2f4+  
205 C2FCl3 fluorotrichloroethene c2fcl3  
206 SbCl5 Antimony pentachloride sbcl5  
207 IF5 pentafluoroiodine if5  
208 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
209 CF3COOH trifluoroacetic acid cf3cooh  
210 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
211 C7H8 cycloheptatriene cht  
212 C7H8 Quadricyclane qucy  
213 C7H14 cycloheptane c7h14  
214 C6H7N 2-Methylpyridine mp  
215 C6H13N 2-Methylpiperidine pip2m  
216 C6H13N cyclohexanamine cham  
217 C6H15N triethylamine tea  
218 C6H5SH Benzenethiol phsh  
219 C4H8O2S Sulfolane sulfolane  
220 CH(C2H3)3 trivinyl methane tvm  
221 C6H12O hexanal c6h12o  
222 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
223 CCl3CHCl2 pentachloroethane ccl3chcl2  
224 CH3C6H4CH3 paraxylene pxylene  
225 C6H5CN phenyl cyanide phcn  
226 C4O4-- squarate dianion c4o4--  
227 C6H12O2 Methyl pivalate c598981  
228 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
229 IF7 Iodine heptafluoride if7  
230 C6H4F2 metadifluorobenzene mdfb  
231 C6H4Cl2 1,2-dichlorobenzene dcb12  
232 C3H3N3O3 cyanuric acid cyanuric  
233 C6H3F3 Benzene trifluoride 123 bzf3a  
234 C10H22 Decane decane  
235 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
236 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
237 C12H10 Heptalene heptalene  
238 C6H12O6 Inositol inositol  
239 C13H10 Fluorene fluorene  
240 C14H14 Bibenzyl bibenzyl  
241 C6H5COC6H5 benzophenone benzophenone  
242 C18H12 Tetracene tetracene  
243 C19H16 Triphenylmethane tpm  
244 C24H12 Coronene coronene  
245 C60 Buckminsterfullerene c60