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List of which calculations are completed at QCISD /6-311G*

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
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 Li+ Lithium atom cation 1SKh
20 Na Sodium atom 2SKh
21 Na- Sodium atom anion 1SKh
22 Na+ Sodium atom cation 1SKh
23 K Potassium atom 2SKh
24 K- Potassium atom anion 1SKh
25 K+ Potassium atom cation 1SKh
26 Cu Copper atom 2SKh
27 Cu- Copper atom anion 1SKh
28 Cu+ Copper atom cation 1SKh
29 LiH Lithium Hydride 1ΣC∞v
30 LiH- lithium hydride anion 2ΣC∞v
31 LiH+ lithium hydride cation 2ΣC∞v
32 NaH sodium hydride 1ΣC∞v
33 NaH- sodium hydride anion 2ΣC∞v
34 NaH+ sodium hydride cation 2ΣC∞v
35 KH Potassium hydride 1ΣC∞v
36 KH+ Potassium hydrogen cation 2ΣC∞v
37 CuH Copper monohydride 1ΣC∞v
38 Be Beryllium atom 1SKh
39 Be- Beryllium atom anion 2PKh
40 Be+ Beryllium atom cation 2SKh
41 Mg Magnesium atom 1SKh
42 Mg- Magnesium atom anion 2PKh
43 Mg+ Magnesium atom cation 2SKh
44 Ca Calcium atom 1SKh
45 Ca- Calcium atom anion 2DKh
46 Ca+ Calcium atom cation 2SKh
47 Zn Zinc atom 1SKh
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 cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH aluminum monohydride 1ΣC∞v
84 AlH- aluminum monohydride anion 2ΠC∞v
85 AlH+ aluminum monohydride cation 2ΣC∞v
86 ScH Scandium monohydride 1ΣC∞v
87 ScH+ Scandium monohydride cation 2ΣC∞v
88 GaH Gallium monohydride 1ΣC∞v
89 GaH+ Gallium monohydride cation 2ΣC∞v
90 BH2 boron dihydride 2A1C2v
91 BH2- boron dihydride anion 3B1C2v
92 BH2- boron dihydride anion 1A1C2v
93 BH2+ Boron dihydride cation 1ΣgD∞h
94 AlH2 aluminum dihydride 2A1C2v
95 AlH2- aluminum dihydride anion 1A1C2v
96 AlH2+ aluminum dihydride cation 1ΣgD∞h
97 BH3 boron trihydride 1A1'D3h
98 BH3- boron trihydride anion 2A2"D3h
99 BH3+ boron trihydride cation 2E'D3h
100 BH3+ boron trihydride cation 2B2C2v
101 BH3+ boron trihydride cation  C2v
102 AlH3 aluminum trihydride 1A1'D3h
103 AlH3- aluminum trihydride anion  C3v
104 AlH3+ aluminum trihydride cation 2ED3h
105 AlH3+ aluminum trihydride cation 2A1C2v
106 ScH3 Scandium trihydride 1A1'D3h
107 ScH3 Scandium trihydride 1A1C3v
108 GaH3 Gallium trihydride 1A1'D3h
109 BH4 borohydride 2B2C2v
110 BH4- borohydride anion 1A1Td
111 AlH4- Aluminum tetrahydride anion 1A1Td
112 C Carbon atom 3P0Kh
113 C Carbon atom 3P1Kh
114 C- Carbon atom anion 4SKh
115 C- Carbon atom anion 2DKh
116 C+ Carbon atom cation 2PKh
117 Si Silicon atom 3PKh
118 Si Silicon atom 1SKh
119 Si- Silicon atom anion 4SKh
120 Si+ Silicon atom cation 2PKh
121 Ti Titanium atom 3FKh
122 Ge Germanium atom 3PKh
123 Ge- Germanium anion 4SKh
124 Ge+ Germanium cation 2PKh
125 CH Methylidyne 2Π1/2C∞v
126 CH Methylidyne 4Σ-C∞v
127 CH- methylidyne anion 3ΣC∞v
128 CH+ Methylidyne cation 1ΣC∞v
129 SiH Silylidyne 2ΠC∞v
130 SiH- silicon monohydride anion 3ΣC∞v
131 SiH+ silicon monohydride cation 1ΣC∞v
132 GeH germylidene 2ΠC∞v
133 GeH+ Germaniun monohyrdide cation 1ΣC∞v
134 CH2 Methylene 3B1C2v
135 CH2 Methylene 3ΣGD∞h
136 CH2 Methylene 1A1C2v
137 CH2- methylene anion 2B1C2v
138 CH2+ methylene cation 2A1C2v
139 CH2+ methylene cation 2ΠD∞h
140 SiH2 silicon dihydride 1A1C2v
141 SiH2 silicon dihydride 3B1C2v
142 SiH2- silicon dihydride anion 2B1C2v
143 SiH2+ silicon dihydride cation 2A1C2v
144 GeH2 germylene 1A1C2v
145 GeH2- germylene anion 2B1C2v
146 CH3 Methyl radical 2A1D3h
147 CH3- methyl anion 1A1C3v
148 CH3+ methyl cation 1A1'D3h
149 SiH3 Silyl radical 2A1C3v
150 SiH3- Silyl anion 1A1C3v
151 SiH3+ Silyl cation 1A1'D3h
152 GeH3 Germyl radical 2A1C3v
153 GeH3+ germyl cation 1A1'D3h
154 CD4 methane-d4 1A1Td
155 CH2D2 methane-d2 1A1C2v
156 CH3D methane-d 1A1C3v
157 CH4 Methane 1A1Td
158 CH4- Methane anion 2A1Td
159 CH4- Methane anion 2A1C3v
160 CH4+ Methane cation 2B1C2v
161 CH4+ Methane cation 2T2Td
162 CH4+ Methane cation 2B2D2d
163 CHD3 methane-d3 1A1C3v
164 SiH2D2 silane-d2   
165 SiH4 Silane 1A1Td
166 GeH4 Germane 1A1Td
167 SiH5+ Silane, protonated   
168 N Nitrogen atom 4SKh
169 N- Nitrogen atom anion 3SKh
170 N+ Nitrogen atom cation 3PKh
171 P Phosphorus atom 4SKh
172 P- Phosphorus atom anion 3PKh
173 P+ Phosphorus atom cation 3PKh
174 V Vanadium atom 4FKh
175 V+ Vanadium atom cation 5DKh
176 As Arsenic atomic 4SKh
177 As- Arsenic anion 3PKh
178 As+ Arsenic cation 3PKh
179 NH Imidogen 3Σ-C∞v
180 NH Imidogen 1Σ+C∞v
181 NH- Imidogen anion 2ΠC∞v
182 NH+ imidogen cation 2ΠC∞v
183 PH phosphorus monohydride 3Σ-C∞v
184 PH phosphorus monohydride 1ΔC∞v
185 PH- phosphorus monohydride anion 2ΠC∞v
186 PH+ phosphorus monohydride cation 2ΠC∞v
187 AsH Arsenic monohydride 3ΣC∞v
188 AsH Arsenic monohydride 1ΣC∞v
189 AsH+ Arsenic monohydride cation 2ΠC∞v
190 ND2 Amidogen-d2 2B1C2v
191 NH2 Amino radical 2B1C2v
192 NH2- amino anion 1A1C2v
193 NH2+ Amino cation 3B1C2v
194 NH2+ Amino cation 1A1C2v
195 PH2 Phosphino radical 2B1C2v
196 PH2- Phosphino anion 1A1C2v
197 PH2+ Phosphino cation 1A1C2v
198 AsH2 Arsenic dihydride 2A1C2v
199 AsH2+ Arsenic dihydride cation 1A1C2v
200 ND3 Ammonia-d3 1A1C3v
201 NH3 Ammonia 1A1C3v
202 NH3- Ammonia anion 2A1C3v
203 NH3+ ammonia cation 2A2"D3h
204 PH3 Phosphine 1A1C3v
205 PH3+ Phosphine cation 2A1C3v
206 AsH3 Arsine 1A1C3v
207 AsH3+ Arsine cation 2A1C3v
208 AsH4+ Arsonium   
209 NH4 Ammonium radical   
210 NH4+ ammonium cation 1A1Td
211 PH4 Phosphoranyl radical   
212 PH4+ phosphonium cation   
213 O Oxygen atom 3SKh
214 O- Oxygen atom anion 2PKh
215 O+ Oxygen atom cation 4SKh
216 S Sulfur atom 3PKh
217 S Sulfur atom   
218 S- Sulfur atom anion 2PKh
219 S+ Sulfur atom cation 4SKh
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 1ΣC∞v
228 DS Mercapto-d 2ΠC∞v
229 HS Mercapto radical 2ΠC∞v
230 HS- mercapto anion 1ΣC∞v
231 HS+ sulfur monohydride cation 3ΣC∞v
232 CrH Chromium hydride 6ΣC∞v
233 CrH+ Chromium hydride cation 5ΣC∞v
234 HSe Selenium monohydride 2ΠC∞v
235 HSe- selenium monohydride anion 1ΣC∞v
236 HSe+ selenium monohydride cation 3ΣC∞v
237 HSe+ selenium monohydride cation 1ΣC∞v
238 D2O Deuterium oxide 1A1C2v
239 H2O Water 1A1C2v
240 H2O- water anion 2A1C2v
241 H2O- water anion 2A'Cs
242 H2O+ water cation 2B1C2v
243 HDO Water-d1 1A1C2v
244 D2S Hydrogen sulfide-d2 1A1C2v
245 H2S Hydrogen sulfide 1A1C2v
246 H2S- Hydrogen sulfide anion 2A'Cs
247 H2S+ Hydrogen sulfide cation 2B1C2v
248 H2Se Hydrogen selenide 1A1C2v
249 H2Se+ Hydrogen selenide cation 2B1C2v
250 H3O+ hydronium cation 1A1C3v
251 H3S+ Sulfonium cation 1A1C3v
252 H3Se+ Hydrogen Selenide, protonated 1A1C3v
253 F Fluorine atom 2PKh
254 F- Fluorine atom anion 1SKh
255 F+ Fluorine atom cation 3SKh
256 F+ Fluorine atom cation 1DKh
257 Cl Chlorine atom 2PKh
258 Cl- Chlorine atom anion 1SKh
259 Cl+ Chlorine atom cation 3PKh
260 Cl+ Chlorine atom cation 1DKh
261 Br Bromine atom 2PKh
262 Br- Bromine atom anion 1SKh
263 Br+ Bromine atom cation 3PKh
264 I Iodine atom 2PKh
265 DF Hydrofluoric acid-d 1ΣC∞v
266 HF Hydrogen fluoride 1ΣC∞v
267 HF- hydrogen fluoride anion 2ΣC∞v
268 HF+ hydrogen fluoride cation 2ΠC∞v
269 DCl Hydrochloric acid-d 1ΣC∞v
270 HCl Hydrogen chloride 1ΣC∞v
271 HCl- hydrogen chloride anion 2ΣC∞v
272 HCl+ hydrogen chloride cation 2ΠC∞v
273 HBr hydrogen bromide 1ΣC∞v
274 HBr- hydrogen bromide anion 2ΣC∞v
275 HBr+ hydrogen bromide cation 2ΠC∞v
276 HI Hydrogen iodide 1ΣC∞v
277 HI+ Hydrogen iodide cation   
278 H2F+ dihydrogen fluoride cation 1A1C2v
279 H2Cl+ dihydrogen monochloride cation 1A1C2v
280 H2Br+ protonated hydrogen bromide 2A1C2v
281 H2I+ Iodonium   
282 Ne Neon atom 1SKh
283 Ne Neon atom   
284 Ne- Neon atom anion 2SKh
285 Ne+ Neon atom cation 2PKh
286 Ar Argon atom 1SKh
287 Ar- Argon atom anion 2SKh
288 Ar+ Argon atom cation 2PKh
289 Kr Krypton atom 1SKh
290 Kr+ Krypton cation 2PKh
291 HeLi+ Helium Lithium cation   
292 NeH neon hydrogen 2ΣC∞v
293 NeH+ neon hydrogen cation 1ΣC∞v
294 ArH+ Argon hydride cation 1ΣC∞v
295 KrH+ Protonated Krypton 1ΣC∞v
296 H2Ar H2 Ar dimer 1ΣC∞v
297 Li2 Lithium diatomic 1ΣgD∞v
298 Li2- lithium diatomic anion 2ΣuD∞h
299 Li2+ lithium diatomic cation 2ΣgD∞h
300 NaLi lithium sodium 1ΣC∞v
301 NaLi- lithium sodium anion 2ΣC∞v
302 NaLi+ lithium sodium cation 2ΣC∞v
303 LiK Lithium Potassium 1ΣC∞v
304 Na2 Sodium diatomic 1ΣgD∞h
305 Na2- sodium diatomic anion 2ΣuD∞h
306 Na2+ sodium diatomic cation 2ΣgD∞h
307 NaK Sodium Potassium 1ΣC∞v
308 NaK+ Sodium Potassium diatomic cation 1
309 K2 Potassium diatomic 1ΣgD∞h
310 Cu2 Copper diatomic 1ΣgD∞h
311 LiBe Lithium Beryllium 2ΣC∞v
312 LiMg Lithium magnesium 2ΣC∞v
313 NaBe Sodium Beryllium 2ΣC∞v
314 NaMg Sodium Magnesium 2ΣC∞v
315 Be2 Beryllium diatomic 1ΣgD∞h
316 Be2 Beryllium diatomic 3ΠgD∞h
317 Be2- Beryllium diatomic anion 2ΠuD∞h
318 Be2+ Beryllium diatomic cation 2ΣuD∞h
319 BeMg Beryllium Magnesium 1ΣC∞v
320 Mg2 Magnesium diatomic 1ΣgD∞h
321 Mg2- magnesium diatomic anion 2ΠUD∞h
322 Mg2+ magnesium diatomic cation 2ΣuD∞h
323 Ca2 Calcium diatomic 1ΣGD∞h
324 LiB Lithium boride 3ΠC∞v
325 LiAl Lithium Aluminum   
326 NaAl Sodium aluminum 1ΣC∞v
327 BeB Beryllium monoboride 2ΠC∞v
328 B2 Boron diatomic 3ΣgD∞h
329 B2 Boron diatomic 1ΣgD∞h
330 B2 Boron diatomic 5ΣuD∞h
331 B2- Boron diatomic anion 4ΣgD∞h
332 B2+ Boron diatomic cation 2ΠD∞h
333 BAl Boron Aluminum 3ΣC∞v
334 Al2 Aluminum diatomic 3ΣgD∞h
335 Al2 Aluminum diatomic 1ΣgD∞h
336 Al2- aluminum diatomic anion 4ΣgD∞h
337 Al2+ aluminum diatomic cation 2ΣgD∞h
338 BGa Boron Gallium 3ΣC∞v
339 AlGa Aluminum Gallium 3ΣC∞v
340 AlGa Aluminum Gallium 1ΣC∞v
341 Ga2 Gallium diatomic 3Piu 
342 HBBH Diborane(2) 3ΣGD∞h
343 LiBH4 Lithium borohydride 1A1C3v
344 B2H4 Diborane(4) D2d 1A1D2d
345 HBHHBH Diborane(4) C2V 1A1C2v
346 B2H6 Diborane 1AgD2h
347 B2H6+ Diborane cation   
348 Al2H6 dialane 1AGD2h
349 Ga2H6 digallane 1AGD2h
350 LiC Lithium Carbide 4ΣC∞v
351 BeC Beryllium Carbide 3Σ-C∞v
352 BeC Beryllium Carbide   
353 CaC Calcium monocarbide   
354 BC boron monocarbide 4Σ-C∞v
355 BC boron monocarbide 2ΠC∞v
356 BC- boron monocarbide anion 3ΠuC∞v
357 BC- boron monocarbide anion 1Σg+C∞v
358 BC+ boron monocarbide cation 3ΣC∞v
359 BC+ boron monocarbide cation 1ΣC∞v
360 AlC Aluminum carbide 4ΣC∞v
361 BSi Boron silicide 4ΣC∞v
362 BSi Boron silicide 2ΣC∞v
363 C2 Carbon diatomic 1Σg+D∞h
364 C2 Carbon diatomic 3ΠuD∞h
365 C2- carbon diatomic anion 2ΣgD∞h
366 C2+ carbon diatomic cation 4ΣgD∞h
367 C2+ carbon diatomic cation 2ΠD∞h
368 SiC silicon monocarbide 3ΣC∞v
369 SiC silicon monocarbide 1ΣC∞v
370 SiC- silicon monocarbide anion 2ΣgC∞v
371 SiC+ silicon monocarbide cation 2ΠC∞v
372 Si2 Silicon diatomic 3ΣgD∞h
373 Si2 Silicon diatomic 1ΣgD∞h
374 Si2- silcon diatomic anion 2ΣgD∞h
375 Si2+ silcon diatomic cation 2ΠD∞h
376 GeC Germanium monocarbide 1ΣC∞v
377 GeC Germanium monocarbide   
378 SiGe Silicon Germanium   
379 Ge2 Germanium diatomic 3ΣgD∞h
380 Ge2 Germanium diatomic 1ΣGD∞h
381 C2H Ethynyl radical 2ΣC∞v
382 C2H- Ethynyl anion 1ΣC∞v
383 C2H+ Ethynyl cation 3ΠC∞v
384 C2H+ Ethynyl cation 1ΣC∞v
385 ZnCH2 Zinc methylene 3B1C2v
386 ZnCH2 Zinc methylene 1A1C2v
387 ZnCH2 Zinc methylene 1A'Cs
388 C2H2 Acetylene 1ΣgD∞h
389 C2H2+ acetylene cation 2ΠuD∞h
390 C2H2+ acetylene cation   
391 CCH2 vinylidene 1A1C2v
392 CCH2 vinylidene 3B2C2v
393 H2CC- vinylidene anion   
394 HCCH- acetylene anion   
395 HCCH- acetylene anion   
396 Si2H2 disilyne   
397 Si2H2 disilyne   
398 Si2H2 disilyne   
399 Si2H2 disilyne   
400 CH3Li methyl lithium 1A1C3v
401 CuCH3 monomethyl copper 1A1C3v
402 ZnCH3 Zinc monomethyl 2A1C3v
403 CH2BH methyleneborane 1A1C2v
404 C2H3 vinyl 2A'Cs
405 C2H3- vinyl anion 1A'Cs
406 C2H3+ vinyl cation 1A1C2V bridging H
407 C2H3+ vinyl cation 1A1C2V HCCH2
408 C2H4 Ethylene 1AgD2h
409 C2H4- Ethylene anion 2B2gD2h
410 C2H4- Ethylene anion 2AgC2h
411 C2H4+ Ethylene cation 2B3uD2h
412 C2H4+ Ethylene cation 2B3D2
413 CH3CH methylmethylene 3A"Cs
414 CH2SiH2 silaethylene 1A1C2v
415 Si2H4 Disilene   
416 Si2H4 Disilene   
417 Si2H4 Disilene   
418 CH3BH2 methylborane 1A'Cs
419 C2H5 Ethyl radical 2A'Cs
420 C2H5- Ethyl anion 1A'Cs
421 C2H5+ Ethyl cation 1A1C2v
422 C2H6 Ethane 1A1gD3d
423 C2H6 Ethane 1A1'D3h
424 C2H6+ ethane cation 2BgC2h
425 C2H6+ ethane cation 2AgCi
426 CH3SiH3 methyl silane 1A1C3
427 Si2H6 disilane 1EuD3d
428 GeH3CH3 methyl germane 1A1C3v
429 C2H7+ Ethane, protonated 1AC2
430 LiN Lithium Nitride 3ΣC∞v
431 LiN Lithium Nitride 1ΣC∞v
432 LiN+ Lithium Nitride cation 4ΣC∞v
433 LiP Lithium monophosphide   
434 LiP Lithium monophosphide   
435 BeN Beryllium mononitride 4ΣC∞v
436 BeN Beryllium mononitride 2ΠC∞v
437 BeN- Beryllium mononitride anion 1ΣC∞v
438 BeN+ Beryllium mononitride cation 3ΣC∞v
439 BeN+ Beryllium mononitride cation 1ΣC∞v
440 MgN Magnesium Nitride   
441 MgN Magnesium Nitride   
442 BN- boron nitride anion 2ΣC∞v
443 AlN- aluminum mononitride anion 2ΣC∞v
444 AlN+ aluminum mononitride cation 2ΠC∞v
445 BP Boron monophosphide 3ΠC∞v
446 BP Boron monophosphide 1ΣC∞v
447 AlP Aluminum monophosphide 3ΣC∞v
448 AlP Aluminum monophosphide 3ΠC∞v
449 AlP Aluminum monophosphide 1ΣC∞v
450 GaN Gallium mononitride 3ΠC∞v
451 GaN Gallium mononitride 1ΣC∞v
452 GaP Gallium monophosphide 3ΣC∞v
453 GaP Gallium monophosphide 1ΣC∞v
454 GaAs Gallium arsenide 3Π 
455 GaAs Gallium arsenide 1Σ 
456 BN boron nitride 3ΠC∞v
457 BN boron nitride 1ΣC∞v
458 AlN Aluminum nitride 3ΠiC∞v
459 AlN Aluminum nitride 1ΣC∞v
460 CN Cyano radical 2ΣC∞v
461 CN- cyanide anion 1ΣC∞v
462 CN+ Cyano cation 1ΣC∞v
463 CP Carbon monophosphide 2ΣC∞v
464 CP- carbon monophosphide anion 1ΣC∞v
465 CP+ carbon monophosphide cation 3ΣC∞v
466 CP+ carbon monophosphide cation 1ΣC∞v
467 SiN Silicon nitride 2ΣC∞v
468 SiN- silicon mononitride anion 1ΣC∞v
469 SiN+ silicon mononitride cation 3ΠC∞v
470 SiP Silicon monophosphide 2ΠC∞v
471 SiP- Silicon monophosphide anion 1ΣC∞v
472 SiP+ Silicon monophosphide cation 3ΣC∞v
473 SiP+ Silicon monophosphide cation 1ΣC∞v
474 N2 Nitrogen diatomic 1ΣgD∞h
475 N2 Nitrogen diatomic   
476 N2- nitrogen diatomic anion 2ΠgD∞h
477 N2+ diatomic nitrogen cation 2ΣgD∞h
478 PN Phosphorus mononitride 1ΣC∞v
479 PN- phosphorus nitride anion 2ΠC∞v
480 PN+ phosphorus nitride cation 2ΠC∞v
481 P2 Phosphorus diatomic 1ΣgD∞h
482 P2- phosphorus diatomic anion 2ΠgD∞h
483 P2+ phosphorus diatomic cation 2ΠUD∞h
484 AsN Arsenic mononitride 1ΣC∞v
485 AsP Arsenic monophosphide 1ΣC∞v
486 As2 Arsenic diatomic 1ΣgD∞h
487 HNB hydrogen nitrogen boron 2ΣC∞v
488 HNC hydrogen isocyanide 1ΣC∞v
489 HCN Hydrogen cyanide 1ΣC∞v
490 HCN- Hydrogen cyanide anion 2A'Cs
491 HCN+ hydrogen cyanide cation 2ΠC∞v
492 HNC+ hydrogen isocyanide cation   
493 HCP Phosphaethyne 1ΣC∞v
494 HCP+ Phosphaethyne cation   
495 NNH Dinitrogen monohydride 2A'Cs
496 NNH+ Dinitrogen monohydride cation 1ΣC∞v
497 HPO Hydrogen phosphorus oxide 1A'Cs
498 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
499 LiNH2 lithium amide   
500 HBNH Boranimine 1ΣC∞v
501 CNH2 Aminomethylidyne radical 2B2C2v
502 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
503 H2CN Dihydrogen cyanide radical 2B2C2v
504 H2CN+ hydrocyanonium cation 1A1C2v
505 HCNH methyleneazane 2A'CS cis
506 HCNH methyleneazane 2A'CS trans
507 HCNH+ N-protonated HCN 1ΣC∞v
508 H2NN Isodiazene   
509 N2H2 (E)-diazene 1AgC2h
510 N2H2 (Z)-Diazene 1A1C2v
511 N2H2+ trans-diazene cation 2AGC2h
512 CH2NH Methanimine 1A'Cs
513 CH2NH+ Methanimine cation   
514 CHNH2 aminomethylene   
515 CHNH2+ Aminocarbene cation   
516 CH2PH Phosphaethene 1A'Cs
517 BH2NH2 Boranamine   
518 CH2NH2+ methyleneamine cation 1A1C2v
519 N2H4 Hydrazine 1AC2
520 N2H4+ hydrazine cation 2AGC2h
521 P2H4 Diphosphine 1AC2
522 CH3NH2 methyl amine 1A'Cs
523 CH3NH2+ methyl amine cation 2A'Cs
524 CH3PH2 Methyl phosphine 1A'Cs
525 SiH3NH2 Silane, amino   
526 N2H5+ protonated hydrazine 1A'Cs
527 BH3PH3 borane phosphine   
528 BH3NH3 borane ammonia 1A1C3v
529 CH3NH3 methyl ammonium radical 2A1C3v
530 CH3NH3+ protonated methylamine 1A1C3v
531 CH3PH3+ methyl phosphine, protonated 1A1C3v
532 NH3NH3 Ammonia Dimer 1AgC2h
533 NH3NH3 Ammonia Dimer 1A'Cs
534 N2H7+ ammonia ammonium dimer   
535 LiO lithium oxide 2ΣC∞v
536 LiO- lithium oxide anion 3ΣC∞v
537 LiO+ lithium oxide cation 3ΣC∞v
538 LiO+ lithium oxide cation 1ΣC∞v
539 LiS Lithium monosulfide 2ΠC∞v
540 LiS+ Lithium sulfide cation 3ΣC∞v
541 NaO sodium monoxide 2ΣC∞v
542 NaO+ sodium oxide cation 3ΣC∞v
543 KO Potassium monoxide 2ΣC∞v
544 KO+ Potassium monoxide cation 3ΣC∞v
545 NaS Sodium sulfide 2ΠC∞v
546 LiSe Lithium monoselenide   
547 BeO beryllium oxide 1ΣC∞v
548 BeO- Beryllium monoxide anion 2ΣC∞v
549 BeO+ Beryllium monoxide cation 2ΠC∞v
550 BeS beryllium sulfide 1ΣC∞v
551 MgO magnesium oxide 1Σ+C∞v
552 MgO+ magnesium oxide cation 2ΠC∞v
553 CaO Calcium monoxide 1ΣC∞v
554 MgS magnesium sulfide 1ΣC∞v
555 MgS- magnesium sulfide anion 2ΣC∞v
556 MgS+ magnesium sulfide cation 2ΠC∞v
557 CaS Calcium sulfide 1ΣC∞v
558 ZnO zinc monoxide 1ΣC∞v
559 ZnS Zinc sulfide 1Σ+C∞v
560 BeS- Beryllium monosulfide anion 2ΣC∞v
561 BeS+ Beryllium monosulfide cation 2ΠC∞v
562 BO boron monoxide 2ΣC∞v
563 BO- boron monoxide anion 1ΣC∞v
564 AlO Aluminum monoxide 2ΣC∞v
565 AlO- Aluminum monoxide anion 1ΣC∞v
566 AlO+ aluminum monoxide cation 1ΣC∞v
567 BS boron sulfide 2ΣC∞v
568 BS- boron monosulfide anion 1ΣC∞v
569 BS+ boron monosulfide cation 1ΣC∞v
570 AlS Aluminum sulfide 2ΣC∞v
571 AlS- aluminum monosulfide anion 1ΣC∞v
572 AlS+ aluminum monosulfide cation 1ΣC∞v
573 ScO Scandium monoxide 2ΣC∞v
574 GaO Gallium monoxide 2ΣC∞v
575 GaS Gallium monosulfide   
576 BO+ boron monoxide cation 1ΣC∞v
577 CO Carbon monoxide 1ΣC∞v
578 CO Carbon monoxide 3ΠC∞v
579 CO- carbon monoxide anion 2ΠC∞v
580 CO+ carbon monoxide cation 2ΣC∞v
581 CS carbon monosulfide 1ΣC∞v
582 CS- carbon monosulfide anion 2ΠC∞v
583 CS+ carbon monosulfide cation 2ΣC∞v
584 SiO Silicon monoxide 1ΣC∞v
585 SiO- silicon monoxide anion 2ΠC∞v
586 SiO+ silicon monoxide cation 2ΣC∞v
587 SiS silicon monosulfide 1ΣC∞v
588 SiS- silicon monosulfide anion 2ΠC∞v
589 SiS+ silicon monosulfide cation 2ΣC∞v
590 TiO Titanium monoxide 3ΔC∞v
591 CSe Carbon monoselenide 1ΣC∞v
592 CSe- Carbon monoselenide anion 2ΠC∞v
593 CSe+ Carbon monoselenide cation 2ΣC∞v
594 GeO Germanium monoxide 1ΣC∞v
595 GeO+ Germanium monoxide cation 2ΣC∞v
596 GeS Germanium monosulfide 1ΣC∞v
597 SiSe Silicon Monoselenide   
598 SiSe+ Silicon Monoselenide cation   
599 GeSe Germanium monoselenide   
600 NO Nitric oxide 2ΠC∞v
601 NO- nitric oxide anion 3ΣC∞v
602 NO- nitric oxide anion 1ΔC∞v
603 NO+ nitric oxide cation 1ΣC∞v
604 NS Mononitrogen monosulfide 2ΠC∞v
605 NS- nitrogen sulfide anion 3ΣC∞v
606 NS- nitrogen sulfide anion 1ΣC∞v
607 NS+ nitrogen sulfide cation 1ΣC∞v
608 PO Phosphorus monoxide 2ΠC∞v
609 PO- phosphorus monoxide anion 3ΣC∞v
610 PO+ phosphorus monoxide cation 1ΣC∞v
611 PS phosphorus sulfide 2ΣC∞v
612 PS- phosphorus monosulfide anion 3ΣC∞v
613 PS- phosphorus monosulfide anion 1ΣC∞v
614 PS+ phosphorus monosulfide cation 1ΣC∞v
615 VO Vanadium monoxide 4Σ- 
616 AsO Arsenic monoxide 2ΠC∞v
617 NSe Nitrogen monoselenide 2ΠC∞v
618 AsS Arsenic monosulfide 2ΠC∞v
619 PSe Phosphorus monoselenide 2ΠC∞v
620 AsSe Arsenic monoselenide 2ΠC∞v
621 O2 Oxygen diatomic 3ΣgD∞h
622 O2 Oxygen diatomic 1ΔgD∞h
623 O2- oxygen diatomic anion 2ΠD∞h
624 O2-- dioxygen dianion   
625 O2+ diatomic oxygen cation 2ΠgD∞h
626 SO Sulfur monoxide 3ΣC∞v
627 SO Sulfur monoxide 1ΣC∞v
628 SO- sulfur monoxide anion 2ΠC∞v
629 SO+ sulfur monoxide cation 2ΠC∞v
630 S2 Sulfur diatomic 3ΣgD∞h
631 S2 Sulfur diatomic 1ΣD∞h
632 S2- sulfur diatomic anion 2ΠD∞h
633 S2+ sulfur diatomic cation 2ΠD∞h
634 SeO Selenium monoxide 3ΣC∞v
635 SeO Selenium monoxide 1?C∞v
636 SeO- selenium monoxide anion 2ΠC∞v
637 SeO+ selenium monoxide cation 2ΠC∞v
638 SeS Selenium monosulfide 3ΣC∞v
639 SeS- selenium monosulfide anion 2ΠC∞v
640 Se2 Selenium diatomic 3ΣgD∞h
641 Se2 Selenium diatomic 1Σg+D∞h
642 Se2- selenium diatomic anion 2ΠD∞h
643 Se2+ selenium diatomic cation 2ΠgD∞h
644 LiOH lithium hydroxide 1ΣC∞v
645 NaOH sodium hydroxide 1ΣC∞v
646 KOH Potassium hydroxide 1ΣC∞v
647 BeOH beryllium monohydroxide 2A'Cs
648 BeOH beryllium monohydroxide 2ΣC∞v
649 MgOH magnesium hydroxide 2A'Cs
650 CaOH Calcium monohydroxide 2Σ+C∞v
651 HBO Boron hydride oxide 1ΣC∞v
652 HBS hydrogen boron sulfide 1ΣC∞v
653 COH Hydroxymethylidyne   
654 COH+ Carbon Monoxide, protonated 1ΣC∞v
655 HCO Formyl radical 2A'Cs
656 HCO- formyl anion 1A'Cs
657 HCO+ Formyl cation 1ΣC∞v
658 HCS Thioformyl radical 2A'Cs
659 HCS- Thioformyl anion 1A'Cs
660 HCS+ Thioformyl cation 1ΣC∞v
661 HNO Nitrosyl hydride 1A'Cs
662 HNO- Nitrosyl hydride anion 2A"Cs
663 HNO+ Nitrosyl hydride cation 2A'Cs
664 NOH Hydroxyimidogen 3A"Cs
665 NOH+ O-protonated nitric oxide 2A'Cs
666 HNS Sulfur imide 1A'Cs
667 HNS- Sulfur imide anion 2ACs
668 HO2 Hydroperoxy radical 2A"Cs
669 HO2- Hydroperoxy anion 1A'Cs
670 HO2+ Hydroperoxy cation 3A"Cs
671 HO2+ Hydroperoxy cation 1A'Cs
672 HSO+ Sulfur Monoxide, S-protonated   
673 SOH Sulfur Hydroxide   
674 SOH+ Sulfur Monoxide, protonated   
675 HS2 Thiosulfeno radical 2A"Cs
676 H2CO Formaldehyde 1A1C2v
677 H2CO- formaldehyde anion 2A'Cs
678 H2CO- formaldehyde anion   
679 H2CO+ formaldehyde cation 2B2C2v
680 HOCH hydroxycarbene 1A'CS trans
681 HOCH hydroxycarbene 1A'CS cis
682 H2CS Thioformaldehyde 1A1C2v
683 H2CS- thioformaldehyde anion   
684 H2CS- thioformaldehyde anion   
685 H2CS+ thioformaldehyde cation 2B2C2v
686 H2CSe Selenoformaldehyde   
687 H2NO nitroxide 2B1C2v
688 H2NO nitroxide 2A'Cs
689 H2O2 Hydrogen peroxide 1AC2
690 H2O2 Hydrogen peroxide 1AgC2h
691 H2O2+ Hydrogen peroxide cation 2BgC2h
692 H2O2+ Hydrogen peroxide cation 2A1C2v
693 H2OO water oxide   
694 HOSH hydrogen thioperoxide   
695 H2S2 Disulfane 1AC2
696 H2S2+ hydrogen disulfide cation 2BgC2h
697 H2Se2 hydrogen diselenide   
698 CH2OH Hydroxymethyl radical 2AC1
699 CH2OH+ hydroxymethyl cation 1A'Cs
700 CH3O Methoxy radical 2A'C1
701 CH3O- methoxy anion 1A1C3v
702 CH3O+ Methoxy cation 3A1C3v
703 CH3S thiomethoxy 2A'C3v
704 H2CSH+ Thioformaldehyde, protonated 1A'Cs
705 NH2OH hydroxylamine 1A'Cs
706 NH2OH+ Hydroxylamine cation   
707 NH3O Ammonia Oxide 1A1C3v
708 H2POH Phosphinous acid 1A1'CS trans
709 H2POH Phosphinous acid 1A1'CS cis
710 H3PO Phosphine oxide 1A1C3v
711 NH2SH Thiohydroxylamine   
712 NH2SH Thiohydroxylamine   
713 NH3S sulfidoazane   
714 H3O2+ hydrogen peroxide, protonated 1A'Cs
715 CH3OH Methyl alcohol 1A'Cs
716 CH3OH- Methyl alcohol anion 2A'Cs
717 CH3OH- Methyl alcohol anion 2A'CS eclipsed
718 CH3OH+ Methyl alcohol cation 2A"Cs
719 CH3OH+ Methyl alcohol cation 2AC1
720 CH3SH Methanethiol 1A'Cs
721 CH3SH+ Methanethiol cation 2A"Cs
722 SiH3OH silanol   
723 CH3SeH Methane selenol 1A'Cs
724 NH2OH2+ protonated hydroxylamine   
725 NH3OH+ N-protonated hydroxylamine   
726 H2OH2O water dimer 1A'Cs
727 CH3OH2+ Methanol, protonated 1A'Cs
728 CH3SH2+ protonated methylsulfide 1A'Cs
729 H5O2+ Dihydroxonium ion 1AC2
730 LiF lithium fluoride 1ΣC∞v
731 LiCl lithium chloride 1ΣC∞v
732 LiCl- lithium chloride anion 2ΣC∞v
733 LiCl+ lithium chloride cation 2ΠC∞v
734 NaF sodium fluoride 1ΣC∞v
735 NaF- sodium fluoride anion 2ΣC∞v
736 NaF+ sodium fluoride cation 2ΣC∞v
737 KF Potassium Fluoride 1ΣC∞v
738 NaCl Sodium Chloride 1ΣC∞v
739 NaCl- sodium chloride anion 2ΣC∞v
740 NaCl+ sodium chloride cation 2ΠC∞v
741 KCl Potassium Chloride 1ΣC∞v
742 CuF Copper monofluoride 1ΣC∞v
743 LiBr Lithium Bromide 1ΣC∞v
744 LiBr- lithium bromide anion 2ΣC∞v
745 LiBr+ lithium bromide cation 2ΠC∞v
746 CuCl Copper monochloride 1ΣC∞v
747 NaBr Sodium Bromide 1ΣC∞v
748 NaBr- sodium bromide anion 2ΣC∞v
749 NaBr+ sodium bromide cation 2ΠC∞v
750 KBr Potassium Bromide 1ΣC∞v
751 LiI Lithium Iodide   
752 NaI Sodium Iodide   
753 LiF- lithium fluoride anion 2ΣC∞v
754 LiF+ lithium fluoride cation 2ΠC∞v
755 BeF Beryllium monofluoride 2ΣC∞v
756 BeF- Beryllium monofluoride anion 1ΣC∞v
757 BeF+ Beryllium monofluoride cation 1ΣC∞v
758 BeCl beryllium monochloride 2ΣC∞v
759 MgF Magnesium monofluoride 2ΣC∞v
760 MgF- magnesium fluoride anion 1ΣC∞v
761 MgF+ magnesium fluoride cation 1ΣC∞v
762 CaF Calcium monofluoride 2ΣC∞v
763 MgCl magnesium monochloride 2ΣC∞v
764 MgCl- magnesium monochloride anion 1ΣC∞v
765 MgCl+ magnesium monochloride cation 1ΣC∞v
766 CaCl calcium monochloride 2ΣC∞v
767 TiCl Titanium Monochloride 4ΣC∞v
768 ZnF Zinc monofluoride 2ΣC∞v
769 ZnCl Zinc monochloride 2ΣC∞v
770 CaBr Calcium monobromide   
771 BeCl- beryllium monochloride anion 1ΣC∞v
772 BeCl+ beryllium monochloride cation 1ΣC∞v
773 BF Boron monofluoride 1ΣC∞v
774 BF- Boron monofluoride anion 2ΠC∞v
775 BF+ Boron monofluoride cation 2ΣC∞v
776 AlF Aluminum monofluoride 1Σ+C∞v
777 AlF- Aluminum monofluoride anion 2ΠC∞v
778 AlF+ Aluminum monofluoride cation 2ΣC∞v
779 BCl boron monochloride 1ΣC∞v
780 BCl- boron monochloride anion 2ΠC∞v
781 BCl+ boron monochloride cation 2ΣC∞v
782 AlCl Aluminum monochloride 1ΣC∞v
783 AlCl- aluminum monochloride anion 2ΠC∞v
784 AlCl+ aluminum monochloride cation 2ΣC∞v
785 ScF Scandium monofluoride 1ΣC∞v
786 BBr Boron monobromide 1ΣC∞v
787 GaF Gallium monofluoride 1ΣC∞v
788 GaF+ Gallium monofluoride cation 2ΣC∞v
789 AlBr Aluminum monobromide   
790 GaCl Gallium monochloride 1ΣGC∞v
791 GaCl+ Gallium monochloride cation 2ΣC∞v
792 GaBr Gallium monobromide   
793 CF Fluoromethylidyne 2ΠC∞v
794 CF- carbon monofluoride anion 3ΣC∞v
795 CF- carbon monofluoride anion 1ΣC∞v
796 CF+ carbon monofluoride cation 1ΣC∞v
797 CCl carbon monochloride 2ΠC∞v
798 CCl- carbon monochloride anion 3ΣC∞v
799 CCl+ carbon monochloride cation 1ΣC∞v
800 SiF silicon monofluoride 2ΠC∞v
801 SiF- silicon monofluoride anion 3ΣC∞v
802 SiF+ silicon monofluoride cation 1ΣC∞v
803 SiCl Clorosilylidyne 2ΠC∞v
804 SiCl- silicon monochloride anion 3ΣC∞v
805 SiCl+ silicon monochloride cation 1ΣC∞v
806 CBr Carbon monobromide 2ΠC∞v
807 GeF Germanium monofluoride 2ΠC∞v
808 GeF+ Germanium monofluoride cation 1ΣC∞v
809 GeCl Germanium monochloride 2ΠC∞v
810 GeCl+ Germanium monochloride cation   
811 SiBr Silicon monobromide 2ΠC∞v
812 SiBr+ Silicon monobromide cation   
813 NF nitrogen fluoride 3ΣC∞v
814 NF nitrogen fluoride 1ΣC∞v
815 NF- nitrogen monofluorine anion 2ΠC∞v
816 NF+ nitrogen monofluoirde cation 2ΠC∞v
817 NCl nitrogen monochloride 3ΣC∞v
818 NCl nitrogen monochloride 1ΣC∞v
819 NCl- nitrogen monochloride anion 2ΠC∞v
820 NCl+ nitrogen monochloride cation 2ΠC∞v
821 PF phosphorus monofluoride 3ΣC∞v
822 PF phosphorus monofluoride 1ΔC∞v
823 PF- phosphorus monofluoride anion 2ΠC∞v
824 PF+ phosphorus monofluoride cation 2ΠC∞v
825 PCl phosphorus chloride 3ΣC∞v
826 PCl phosphorus chloride 1ΣC∞v
827 PCl- phosphorus monochloride anion 2ΠC∞v
828 PCl+ phosphorus monochloride cation 2ΠC∞v
829 AsF Arsenic monofluoride 3ΣC∞v
830 AsF Arsenic monofluoride 1ΔC∞v
831 NBr nitrogen monobromide 3Σ-C∞v
832 AsCl Arsenic monochloride 3ΣC∞v
833 PBr Phosphorus monobromide   
834 FO Oxygen monofluoride 2ΠC∞v
835 FO- flourine oxide anion 1ΣC∞v
836 FO+ fluorine monoxide cation 3ΣC∞v
837 ClO Monochlorine monoxide 2ΠC∞v
838 ClO- chlorine monoxide anion 1ΣC∞v
839 ClO+ chlorine monoxide cation 3ΣC∞v
840 ClO+ chlorine monoxide cation 1ΣC∞v
841 SF Monosulfur monofluoride 2ΠC∞v
842 SF- sulfur monofluoride anion 1ΣC∞v
843 SF+ sulfur monofluoride cation 3ΣC∞v
844 SF+ sulfur monofluoride cation 1ΣC∞v
845 SCl sulfur monochloride 2ΠC∞v
846 SCl- sulfur monochloride anion 1ΣC∞v
847 SCl+ sulfur monochloride cation 3ΣgC∞v
848 SCl+ sulfur monochloride cation 1ΣC∞v
849 BrO Bromine monoxide 2ΠC∞v
850 BrO- Bromine monoxide anion 1ΣC∞v
851 BrO+ Bromine monoxide cation   
852 SeF Selenium monofluoride 2ΠC∞v
853 SBr Sulfur monobromide radical   
854 SBr+ Sulfur monobromide cation   
855 SeCl Selenium monochloride 2ΠC∞v
856 SeBr Selenium monobromide   
857 BrCl Bromine monochloride 1ΣC∞v
858 F2 Fluorine diatomic 1ΣgD∞h
859 F2- flourine diatomic anion 2ΣuD∞h
860 F2+ flourine diatomic cation 2ΠgD∞h
861 ClF Chlorine monofluoride 1Σ+C∞v
862 ClF- clorine monofluoride anion 2ΣC∞v
863 ClF+ clorine monofluoride cation 2ΠC∞v
864 Cl2 Chlorine diatomic 1ΣgD∞h
865 Cl2- chlorine diatomic anion 2ΣuD∞h
866 Cl2+ chlorine diatomic cation 2ΠgD∞h
867 BrF Bromine monofluoride 1ΣC∞v
868 BrF- bromine fluoride anion 2ΣC∞v
869 BrF+ bromine fluoride cation 2ΠC∞v
870 BrCl- bromine chloride anion 2ΣC∞v
871 BrCl+ bromine chloride cation 2ΠC∞v
872 IF Iodine monofluoride 1ΣC∞v
873 Br2 Bromine diatomic 1ΣgD∞h
874 Br2- bromine diatomic anion 2ΣuD∞h
875 Br2+ bromine diatomic cation 2ΠgD∞h
876 ICl Iodine monochloride 1ΣC∞v
877 IBr Iodine monobromide 1ΣC∞v
878 I2 Iodine diatomic 1ΣgD∞h
879 I2+ Iodine diatomic cation 2ΠgD∞v
880 HCF Fluoromethylene 1A'Cs
881 HCF Fluoromethylene 3A"Cs
882 HCCl Chloromethylene 1A'Cs
883 HCCl Chloromethylene 3A"Cs
884 HSiF fluorosilylene   
885 HSiCl Chlorosilylene   
886 HSiBr monobromosilylene   
887 CHBr bromomethylene 1A'Cs
888 CHBr bromomethylene 3A"Cs
889 HOF Hypofluorous acid 1A'Cs
890 DOCl Hypochlorous acid-d 1A'Cs
891 HOCl hypochlorous acid 1A'Cs
892 HOCl+ hypochlorous acid cation   
893 HOBr Hypobromous acid 1A'Cs
894 HOBr+ Hypobromous acid cation 2A"Cs
895 F2H+ Fluorine, protonated 1A'Cs
896 FHF- Hydrogen difluoride anion 1ΣgD∞h
897 ClFH+ Chlorine fluoride, F-protonated   
898 FClH+ Chlorine fluoride, Cl-protonated   
899 Cl2H+ Chlorine, protonated 1A'Cs
900 CH2Br bromomethyl radical 2A'Cs
901 CH2Br bromomethyl radical   
902 CH2F fluoromethyl radical 2ACs
903 CH2F+ fluoromethyl cation   
904 CH2Cl+ chloromethyl cation   
905 CH2Cl chloromethyl radical 2A'Cs
906 CH2Cl chloromethyl radical 2B1C2v
907 NH2F monofluoroamine 1A'Cs
908 NH2Cl chloramine 1A'Cs
909 H2F2 Hydrogen fluoride dimer 1AgCs
910 CH3F+ methyl fluoride cation   
911 CD3F methylfluoride-d3 1A1C3v
912 CH3F Methyl fluoride 1A1C3v
913 CD3Cl methyl chloride d3 1A1C3v
914 CH3Cl Methyl chloride 1A1C3v
915 CH3Cl+ Methyl chloride cation   
916 SiH3F monofluorosilane 1A1C3v
917 SiH3Cl chlorosilane 1A1C1
918 CH3Br methyl bromide 1A1C3v
919 GeH3F monofluorogermane   
920 GeH3Cl monochlorogermane   
921 SiH3Br bromosilane 1A1C3v
922 CH3I methyl iodide 1A1C3v
923 NH3Cl+ protonated monochloroammonia   
924 CH3ClH+ methyl chloride, protonated   
925 NH4Cl Ammonium chloride   
926 LiNe+ Lithium Neon cation   
927 Ne2 Neon diatomic 1ΣgD∞h
928 Ne2+ Neon diatomic cation 2ΣuD∞h
929 Ar2 Argon diatomic 1SgD∞h
930 Ar2+ Argon diatomic cation 2ΣuD∞h
931 Li3 Lithium trimer 2B2C2v
932 Li3+ Lithium trimer cation 1A1'D3h
933 C3 carbon trimer 1ΣgD∞h
934 C3 carbon trimer 1A1C2v
935 C3+ carbon trimer cation 2ΣuD∞h
936 SiC2 Silicon dicarbide   
937 C3H3 cyclopropenyl radical 2A'Cs
938 C3H3 Propargyl radical 2B1Cs
939 C3H3- Propargyl anion 1A'Cs
940 C3H3+ cyclopropenyl cation 1A1D3h
941 C3H3+ Propargyl cation 1A1C2v
942 C3H4 cyclopropene 1A1C2v
943 CH2CCH2 allene 1A1D2d
944 CH3CCH propyne 1A'C3v
945 C3H5 Allyl radical 2A2C2v
946 C3H5+ Allyl cation 1A1C2v
947 CH3CHCH 1-propenyl radical 2A'Cs
948 Zn(CH3)2 dimethyl zinc 1A1'D3h
949 C3H6 Cyclopropane 1A1'D3h
950 CH2CHCH3 Propene 1A'Cs
951 C3H7 n-Propyl radical 2A"C1
952 C3H7+ cyclopropane, protonated   
953 CH3CHCH3 Isopropyl radical 2AC2
954 CH3CHCH3+ Isopropyl cation 1AC2
955 C3H8 Propane 1A1C2v
956 SiH2(CH3)2 dimethylsilane 1A1C2v
957 Si3H8 trisilane   
958 LiCN lithium cyanide 1ΣC*V LiCN
959 LiCN lithium cyanide 1A'Cs
960 LiCN lithium cyanide 1ΣC*V LiNC
961 NaCN Sodium Cyanide 1ΣC∞v
962 NaCN Sodium Cyanide 1ACs
963 NaCN Sodium Cyanide 1ΣC∞v
964 KCN Potassium cyanide 1ΣC∞v
965 KCN Potassium cyanide 1ΣC∞v
966 KCN Potassium cyanide 1A'Cs
967 ZnCN Zinc monocyanide 2ΣC∞v
968 ZnNC Zinc isocyanide 2ΣC∞v
969 AlCN Aluminum monocyanide   
970 AlNC Aluminum isocyanide   
971 CN2 3H-Diazirin-3-ylidene 1A1C2v
972 CNN Diazocarbene   
973 NCN Cyanoimidogen 3ΣgD∞h
974 NCN Cyanoimidogen 1ΣgD∞h
975 N3 azide radical 2ΠgD∞h
976 N3- azide anion 1ΣGD∞h
977 N3+ azide cation 3ΣgD∞h
978 N3+ azide cation 3ΣC∞v
979 HCCN cyanomethylene 3A"Cs
980 HCCN cyanomethylene 3ΣC∞v
981 HCCN cyanomethylene   
982 HN3 hydrogen azide 1A'Cs
983 HN3+ Hydrazoic acid cation   
984 HNCNH diiminomethane 1AC2
985 CH2N2 diazirine 1A1C2v
986 CH2NN diazomethane 1A1C2v
987 NH2CN cyanamide 1A'Cs
988 NH2CN cyanamide 1A1C2v
989 HNNNH+ 1,2-Triazadienium   
990 NH2NN+ hydrazoic acid, protonated   
991 CH3CN Acetonitrile 1A1C3v
992 CH3CN- acetonitrile anion 2EC3v
993 CH3CN- acetonitrile anion 2A'Cs
994 CH3CN+ Acetonitrile cation 2A"Cs
995 CH3NC methyl isocyanide 1A1C3v
996 CHNCH2 2H-Azirine   
997 CHNHCH 1H-Azirine   
998 H2CCNH Ethenimine   
999 H2CNCH methyleneaminomethylene   
1000 HCCNH2 Ethynamine   
1001 HCNCH2+ 2H-Azirine cation   
1002 HNCNH2+ diiminomethane, protonated 1A'Cs
1003 NCNH3+ Cyanamide, protonated 1A1C3v
1004 NH2CNH+ cyanamide, cn protonated   
1005 NH3CN+ cyanamide, amine protonated   
1006 CH2CHNH vinylazine 2A"CS cis
1007 CH2CHNH vinylazine 2A"CS trans
1008 CH3CHN methylmethaniminyl radical 2A'Cs
1009 NHCHNH2 aminomethanimine 1AC1
1010 C2H5N Aziridine 1A'C1
1011 CH2CHNH2 aminoethene 1AC1
1012 CH2NCH3 N-methylmethanimine 1A'Cs
1013 CH3CHNH ethanimine 1A'CS NH up
1014 CH3CHNH ethanimine 1A'CS NH down
1015 C2H5NH+ Protonated Aziridine 1A1C2v
1016 C2H6N+ aziridine, protonated 1A1C2v
1017 NH2CH2NH2 diaminomethane 1A1C2v
1018 CH3CH2NH2 Ethylamine 1A'Cs
1019 CH3CH2NH2 Ethylamine   
1020 CH3NHCH3 Dimethylamine 1A'Cs
1021 CH3PHCH3 dimethylphosphine 1A'Cs
1022 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1023 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1024 Li2O dilithium oxide 1ΣgD∞h
1025 Li2O+ dilithium oxide cation 2ΠD∞h
1026 Li2S dilithium sulfide 1ΣGD∞h
1027 Li2S dilithium sulfide 1A1C2v
1028 Na2O disodium monoxide 1ΣgLinear
1029 Na2O disodium monoxide 1A1C2v
1030 Na2S Sodium sulfide   
1031 Na2S Sodium sulfide   
1032 LiO2 Lithium dioxide   
1033 NaO2 Sodium superoxide   
1034 CCO Dicarbon monoxide 3ΣC∞v
1035 CCO Dicarbon monoxide 1ΠC∞v
1036 CNO- fulminate 1ΣC∞v
1037 NCO isocyanato radical 2ΠC∞v
1038 NCO- cyanate 1ΣC∞v
1039 SCN thiocyanato radical 2ΠC∞v
1040 SCN- thiocyanide anion 1ΣC∞v
1041 BO2 Boron dioxide 2A'D∞h
1042 BO2- Boron dioxide anion 1ΣgD∞h
1043 BO2+ Boron dioxide cation 3ΣgD∞h
1044 N2O Nitrous oxide 1ΣC∞v
1045 N2O- Nitrous oxide anion 2A'Cs
1046 N2O+ Nitrous oxide cation 2ΠC∞v
1047 NNS Nitrogen sulfide 1ΣC∞v
1048 PPO Phosphorus oxide phosphide 1ΣC∞v
1049 CO2 Carbon dioxide 1ΣgD∞h
1050 CO2- Carbon dioxide anion 2A1C2v
1051 CO2+ Carbon dioxide cation 2ΠgD∞h
1052 CO2+ Carbon dioxide cation 2ΠC∞v
1053 OCS Carbonyl sulfide 1ΣC∞v
1054 OCS+ Carbonyl sulfide cation 2ΠC∞v
1055 SiO2 silicon dioxide 1ΣgD∞h
1056 CS2 Carbon disulfide 1ΣgD∞h
1057 CS2- Carbon disulfide anion 2A1C2v
1058 CS2+ Carbon disulfide cation 2ΠD∞h
1059 TiO2 Titanium dioxide 1A1C2v
1060 SiS2 Silicon disulfide 1ΣGD∞h
1061 GeO2 Germanium dioxide 1ΣgD∞h
1062 OCSe Carbonyl selenide 1ΣC∞v
1063 SCSe Carbon sulfide selenide   
1064 GeS2 Germanium disulfide 1ΣGD∞h
1065 CSe2 Carbon diselenide 1A1D∞h
1066 NO2 Nitrogen dioxide 2A1C2v
1067 NO2- Nitrogen dioxide anion 1A1C2v
1068 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1069 NSO sulfinyl amidogen   
1070 PO2 Phosphorus dioxide 2A1C2v
1071 PO2- Phosphorus dioxide anion 1A1C2v
1072 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1073 SNO Nitrogen oxide sulfide   
1074 AsO2 Aresenic dioxide 2A1C2v
1075 O3 Ozone 1A1Cs
1076 O3- Ozone anion 2B1C2v
1077 O3+ Ozone cation 2A1C2v
1078 SO2 Sulfur dioxide 1A1C2v
1079 SO2- Sulfur dioxide anion 2B1C2v
1080 SO2+ Sulfur dioxide cation 2A1C2v
1081 SSO Disulfur monoxide 1A'Cs
1082 S3 Sulfur trimer 1A1C2v
1083 S3 Sulfur trimer   
1084 S3- Sulfur trimer anion 2B1C2v
1085 S3+ Sulfur trimer cation 2B2C2v
1086 SeO2 Selenium dioxide 1A1C2v
1087 SeO2+ Selenium dioxide cation 2A1C2v
1088 HCCO ketenyl radical 2ΠC∞v
1089 HCCO ketenyl radical 2A"Cs
1090 HCNO fulminic acid 1ΣC∞v
1091 HCNO fulminic acid 1A'Cs
1092 HNCO Isocyanic acid 1A'Cs
1093 HOCN cyanic acid 1A'Cs
1094 HNCS Isothiocyanic acid   
1095 HSCN thiocyanic acid 1A'Cs
1096 HCO2- formate anion 1A1C2v
1097 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1098 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1099 HCOO formate neutral radical 2A'Cs
1100 HOCO Hydrocarboxyl radical 1A'cis
1101 HOCO Hydrocarboxyl radical 1A'trans
1102 HOCO+ Hydrocarboxyl cation 1A'Cs
1103 HNO2 Nitrous acid 1A'Cs
1104 HNO2+ nitrous acid cation 2A'Cs
1105 O3H+ protonated ozone 1A'Cs
1106 O3H+ protonated ozone   
1107 SO2H+ protonated sulfur dioxide 1A'Cs
1108 C2H2O Oxirene 1A1C2v
1109 CH2CO Ketene 1A1C2v
1110 CH2CO+ Ketene cation 2B1C2v
1111 HCCOH ethynol 1A'Cs
1112 CH2CS Thioketene   
1113 Be(OH)2 Beryllium hydroxide   
1114 Be(OH)2 Beryllium hydroxide   
1115 Mg(OH)2 Magnesium dihydroxide 1AC2
1116 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1117 NH2NO Nitrosamide 1AC1
1118 CH2O2 Dioxirane 1A1C2v
1119 H2COO Dioxymethyl radical 2A'Cs
1120 H2COO+ dioxymethyl cation 2A'Cs
1121 HCOOH Formic acid 1A'Cs
1122 HCOOH Formic acid   
1123 H2O3 Hydrogen trioxide 1AC2
1124 HSSSH trisulfane 1AC2
1125 HSSSH trisulfane 1A'Cs
1126 NaOCH3 Sodium methoxide 1A1C3v
1127 CH2BOH hydroxy(methylene)borane 1A'Cs
1128 BH3CO Borane carbonyl 1A1C3v
1129 CH3BO Borane, methyloxo- 1A1C3v
1130 CH2CHO Vinyloxy radical 2A"Cs
1131 CH2COH+ ketene, protonated   
1132 CH3CO Acetyl radical 2A'Cs
1133 CH3CO+ acetyl cation 1A1C3v
1134 CH2NOH formaldoxime 1A'Cs
1135 CH3NO nitrosomethane 1A'Cs
1136 CHONH2 formamide 1A'Planar
1137 CHONH2 formamide 1ANon-Planar
1138 CNOH3 1,2-oxaziridine 1AC1
1139 HOCHNH hydroxymethylimine 1A'CS H all up
1140 HOCHNH hydroxymethylimine 1A'CS OH down
1141 HOCHNH hydroxymethylimine 1A'CS CH up
1142 CHSNH2 thioformamide   
1143 NHCHSH Methanimidothioic acid   
1144 CH2OOH CH2OOH radical 2AC1
1145 CH3OO methylperoxy radical 2A"Cs
1146 CH3OO- methylperoxy anion 1A'Cs
1147 CH3OO+ methylperoxy cation 1A'Cs
1148 C2H4O Ethylene oxide 1A1C2v
1149 C2H4O+ ethylene oxide cation   
1150 CH2CHOH ethenol 1A'Cs
1151 CH3CHO Acetaldehyde 1A'Cs
1152 CH3CHO+ acetaldehyde cation   
1153 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1154 C2H4S Thiirane 1A1C2v
1155 CH2CHSH Ethenethiol   
1156 CH3CHS Thioacetaldehyde 1A'C1
1157 H2CONH2+ protonated formamide 1A'Cs
1158 NH2CHOH+ Formamide, O-protonated   
1159 CH2(OH)2 methanediol 1AC2
1160 CH3OOH Methyl peroxide 1AC1
1161 CH3SSH Hydrogen methyl disulfide   
1162 HSCH2SH Methanedithiol   
1163 C2H4OH+ ethylene oxide, protonated 1A'Cs
1164 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1165 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1166 CH3CH2O Ethoxy radical 2A'Cs
1167 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1168 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1169 CH3OCH2 methoxymethyl radical 2AC1
1170 NH2CH2OH aminomethanol   
1171 CH3CH2OH Ethanol 1A'Cs
1172 CH3OCH3 Dimethyl ether 1A1C2v
1173 CH3CH2SH ethanethiol 1A'Cs
1174 CH3CH2SH ethanethiol 1AC1
1175 CH3SCH3 Dimethyl sulfide 1A1C2v
1176 CH3SCH3+ dimethyl sulfide cation   
1177 CH3SeCH3 dimethylselenide 1A1C2v
1178 CuF2 Copper difluoride 2ΠgD∞h
1179 ZnF2 Zinc difluoride 1ΣGD∞h
1180 CNF iso cyanogen fluoride 1ΣC∞v
1181 FCN Cyanogen fluoride 1ΣC∞v
1182 ClCN chlorocyanogen 1ΣC∞v
1183 BrCN Cyanogen bromide 1ΣC∞v
1184 ICN Cyanogen iodide 1ΣC∞v
1185 FBO Boron monofluoride monoxide   
1186 BeF2 Beryllium fluoride 1ΣgD∞h
1187 MgF2 Magnesium fluoride 1ΣgD∞h
1188 BeCl2 Beryllium chloride 1ΣgD∞h
1189 MgCl2 Magnesium dichloride 1ΣgC2v
1190 CaCl2 Calcium Chloride 1ΣgD∞h
1191 ZnCl2 Zinc dichloride 1ΣGD∞h
1192 BeBr2 Beryllium bromide   
1193 CaBr2 Calcium dibromide   
1194 CaF2 Calcium difluoride 1ΣgC2v
1195 FCO Carbonyl fluoride 2A'Cs
1196 FCO+ Carbonyl fluoride cation 1ΣC∞v
1197 ClCO carbonyl monochloride 2A'Cs
1198 BF2 Boron difluoride radical 2A1C2v
1199 FNO Nitrosyl fluoride 1A'Cs
1200 ClNO Nitrosyl chloride 1A'Cs
1201 FNS Thionitrosyl fluoride 1A'Cs
1202 FSN Thiazyl fluoride 1A'Cs
1203 OPCl Phosphorus oxychloride   
1204 BrNO Nitrosyl bromide 1A'Cs
1205 CF2 Difluoromethylene 1A1D∞h
1206 CF2 Difluoromethylene 3B1C2v
1207 CF2- Difluoromethylene anion 2B1C2v
1208 CF2+ Difluoromethylene cation 2A1C2v
1209 CFCl chlorofluoromethylene 1A'Cs
1210 SiF2 Silicon difluoride 1A1C2v
1211 SiF2 Silicon difluoride 3B1C2v
1212 SiF2+ Silicon difluoride cation 2A1C2v
1213 CCl2 dichloromethylene 1A1C2v
1214 CCl2- dichloromethylene anion 2B1C2v
1215 CCl2+ dichloromethylene cation 2A1C2v
1216 SiCl2 Dichlorosilylene 1A1C2v
1217 GeF2 Germanium difluoride 1A1C2v
1218 GeCl2 Germanium dichloride 1A1C2v
1219 CBr2 dibromomethylene 1A1C2v
1220 CBr2 dibromomethylene 3B1C2v
1221 FOO Dioxygen monofluoride radical 2A"Cs
1222 FOO+ Fluorine dioxide cation   
1223 ClOO chloroperoxy radical 2A"Cs
1224 ClOO+ chloroperoxy cation 1A'Cs
1225 OClO Chlorine dioxide 2B1D∞h
1226 OClO- Chlorine dioxide anion 1A'Cs
1227 OClO+ Chlorine dioxide cation 1A1C2v
1228 ClSO Sulfur chloride oxide 2A"Cs
1229 ClS2 Sulfur chloride 2A"Cs
1230 BrOO Bromine dioxide   
1231 OBrO Bromine dioxide radical 2B1C2v
1232 NF2 Difluoroamino radical 2B1C2v
1233 NF2+ Difluoroamino cation 1A1C2v
1234 PF2 Phosphorus difluoride   
1235 PF2+ Phosphorus difluoride cation   
1236 FClO chlorosyl fluoride 1A'Cs
1237 F2O Difluorine monoxide 1A1C2v
1238 ClOF Chlorine hypofluorite 1A'Cs
1239 SF2 sulfur difluoride 1A1C2v
1240 SF2- sulfur difluoride anion 2A'Cs
1241 SF2- sulfur difluoride anion 2ΠD∞h
1242 SF2+ sulfur difluoride cation 2B1C2v
1243 Cl2O Dichlorine monoxide 1A1C2v
1244 SCl2 Sulfur dichloride 1A1C2v
1245 SeF2 Selenium difluoride   
1246 BrOCl Bromine hypochlorite 1A'Cs
1247 SeCl2 Selenium Dichloride   
1248 SBr2 Sulfur dibromide   
1249 SeBr2 Selenium dibromide   
1250 BrOBr Bromine oxide 1A1C2v
1251 F3- trifluoride anion 1ΣgD∞h
1252 Cl3- trichloride anion 1ΣgD∞h
1253 Br3- tribromide anion   
1254 SFCl Sulfur chloride fluoride   
1255 HCCF Fluoroacetylene 1ΣC∞v
1256 HCCF+ fluoroacetylene cation 2ΠC∞v
1257 HCCCl Chloroacetylene 1ΣC∞v
1258 HCCBr bromoacetylene 1ΣC∞v
1259 HFCO formyl fluoride 1A'Cs
1260 HFCO+ formyl fluoride cation 2A'Cs
1261 COHCl Formyl chloride 1A'Cs
1262 COHBr Formyl bromide 1A'Cs
1263 BHF2 Difluoroborane 1A1C2v
1264 BHCl2 Borane, dichloro- 1A1C2v
1265 CHCl2 dichloromethyl radical 2B1C2v
1266 CHCl2 dichloromethyl radical 2A'Cs
1267 CHF2 difluoromethyl radical 2ACs
1268 CHF2+ difluoromethyl cation   
1269 CHFCl Chlorofluoromethyl radical   
1270 CHFCl+ Chlorofluoromethyl cation   
1271 CHCl2+ dichloromethyl cation   
1272 CHBr2 dibromomethyl radical   
1273 HOClO Chlorous acid 1AC1
1274 NHF2 difluoramine   
1275 NHCl2 dichloroamine   
1276 CH2F2 Methane, difluoro- 1A1C2v
1277 CH2FCl fluorochloromethane 1A'Cs
1278 SiH2F2 difluorosilane   
1279 CH2Cl2 Methylene chloride 1A1C2v
1280 CH2BrF Methane, bromofluoro- 1A'Cs
1281 CH2BrCl Methane, bromochloro- 1A'Cs
1282 CH2FI fluoroiodomethane   
1283 CH2Br2 dibromomethane 1A1C2v
1284 CH2I2 Diiodomethane   
1285 SiH2Cl2 dichlorosilane 1A1C2v
1286 CH3MgBr Methyl Magnesium Bromide   
1287 CH2CHF Ethene, fluoro- 1A'Cs
1288 C2H3Cl Ethene, chloro- 1A'Cs
1289 C2H3Br vinyl bromide 1A'Cs
1290 CH2FOH fluoromethanol   
1291 CH3OCl methyl hypochlorite 1A'Cs
1292 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1293 CHClCH3 1-chloroethyl radical 2AC1
1294 C2H5F fluoroethane 1A'Cs
1295 CH3CH2Cl Ethyl chloride 1A'Cs
1296 C2H5Br Ethyl bromide 1A'Cs
1297 C2H5I Ethyl iodide   
1298 KrF2 Krypton difluoride 1ΣGD∞h
1299 B4H10 Tetraborane(10) 1A1C2v
1300 C4 Carbon tetramer 3ΣgD∞h
1301 C4 Carbon tetramer   
1302 C4+ Carbon tetramer cation 2ΠgD∞h
1303 C4H2 Diacetylene 1ΣgD∞h
1304 C4H2 Diacetylene 1AGC∞v
1305 C4H2+ diacetlyene cation 2ΠgD∞h
1306 C2H3CCH 1-Buten-3-yne 1A'C1
1307 C4H4 cyclobutadiene 1AgD2h
1308 C4H4 Tetrahedrane   
1309 H2CCCCH2 Butatriene 1AgD2h
1310 C4H6 1-Methylcyclopropene 1AC1
1311 C4H6 Cyclobutene 1A1C2v
1312 C4H6 Methylenecyclopropane 1A1C2v
1313 CH2CCHCH3 1,2-Butadiene 1A'C1
1314 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1315 CH2CHCHCH2 1,3-Butadiene 1AC2
1316 CH3CCCH3 2-Butyne 1A1'D3h
1317 CHCCH2CH3 1-Butyne 1A'Cs
1318 CH3CHCHCH2 methylallyl radical 2A"Cs
1319 C4H8 methylcyclopropane 1A'Cs
1320 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1321 CH2CHCH2CH3 1-Butene 1AC1
1322 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1323 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1324 C(CH3)3 Tert-butyl radical 2A"C3v
1325 CH2CH(CH3)2 Isobutyl radical 2A'C1
1326 CH3CHCH2CH3 2-Butyl radical 1AC1
1327 CH3CH(CH3)CH3 Isobutane 1A1C3v
1328 CH3CH2CH2CH3 Butane 1AgAnti
1329 CH3CH2CH2CH3 Butane 1AGauche
1330 Li3N trilithium nitride 1A'D3h
1331 Li3N trilithium nitride 1A1C3v
1332 C2N2 Cyanogen 1ΣgD∞h
1333 C2N2+ Cyanogen cation 2ΠgD∞h
1334 P4 Phosphorus tetramer 1A1Td
1335 As4 Arsenic tetramer 1A1Td
1336 HCCCN Cyanoacetylene 1ΣC∞v
1337 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1338 H2CNCN cyanamide, methylene   
1339 HNCCNH Ethenediimine   
1340 C3H3N acrylonitrile 1A'Cs
1341 C3H3N+ acrylonitrile cation 2A"Cs
1342 CH3N3 methyl azide 1A'Cs
1343 NH2CCNH2 Diaminoacetylene 1AC2
1344 NH2CH2CN Aminoacetonitrile 1A'Cs
1345 CH3NHN2+ methyl azide, protonated 1AC1
1346 C2H5CN ethyl cyanide 1A'Cs
1347 CH5N3 Guanidine 1AC1
1348 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1349 H2NCHCHNH2 diaminoethylene   
1350 CH6N3+ guanidinium 1A1'D3h
1351 CH6N3+ guanidinium 1A1D3
1352 C3H7N Cyclopropylamine 1A'C1
1353 CH7N3 triaminomethane   
1354 C4H8 cyclobutane 1A1D2d
1355 C2H8N2 Ethylenediamine 1AgC2h
1356 CH3NHNHCH3 dimethyl hydrazine 1AC2
1357 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1358 N(CH3)3 Trimethylamine 1A1C3v
1359 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1360 P(CH3)3 trimethylphosphine 1A1C3v
1361 N(SiH3)3 trisilylamine   
1362 As(CH3)3 trimethyl arsine 1A1C3v
1363 (CH3)3NH+ protonated trimethyl amine   
1364 K2O2 dipotassium dioxide   
1365 C3O Tricarbon monoxide 1ΣC∞v
1366 B2O2 Diboron dioxide 1ΣgD∞h
1367 ONNO NO dimer 1Agtrans C2H
1368 ONNO NO dimer 1A1cis C2V
1369 S2N2 Disulfur dinitride 1AGD2h
1370 CO3-- carbonate 1A1'D3h
1371 CS3-- Carbonotrithioate   
1372 NO3 Nitrogen trioxide 2B2one long, two short
1373 NO3- nitrate anion 1A1'D3h
1374 NO3+ nitrogen trioxide cation 1A1C2v
1375 NO3+ nitrogen trioxide cation 1A1'D3h
1376 SO3 Sulfur trioxide 1A1'D3h
1377 SO3- Sulfur trioxide anion 2A1pyramidal
1378 SO3- Sulfur trioxide anion 2A2"planar
1379 SO3-- Sulfate dianion   
1380 SO3+ Sulfur trioxide cation 2A2'D3h
1381 SeO3 selenium trioxide 1A1'D3h
1382 S4 Sulfur tetramer   
1383 S4 Sulfur tetramer   
1384 S4 Sulfur tetramer   
1385 HCO3- bicarbonate anion   
1386 HNO3 Nitric acid 1A'Cs
1387 HSO3 Hydroxysulfonyl radical 2AC1
1388 NH2NO2 nitramide 1A'Cs
1389 C3H2O Propadienal   
1390 C3H2O Propadienal   
1391 C2H2O2 Ethanedial 1AgC2h
1392 H2CO3 Carbonic acid 1A1C2v
1393 H2NO3+ Nitric Acid, Protonated 1A1C2v
1394 H2SO3 Sulfurous acid 1A'Cs
1395 CH3NCO methylisocyante   
1396 HOCH2CN cyanomethanol   
1397 CH3COO- acetate anion 1A'eclipsed
1398 CH3NO2 Methane, nitro- 1A'Cs
1399 CH3ONO Methyl nitrite 1A'C1
1400 NH2COOH Carbamic acid 1A'Cs
1401 NH2COOH Carbamic acid 1AC1
1402 H3BO3 Boric acid 1A'C3h
1403 H3AlO3 Aluminum hydroxide   
1404 H3CO3+ carbonic acid, protonated 1A'C3h
1405 C3H4O allenol 1A'Cs
1406 C3H4O Cyclopropanone 1A1C2v
1407 CH2CHCHO Acrolein 1A'Cs
1408 CH2CHCHO Acrolein   
1409 NH2CONH2 Urea 1AC2
1410 NH2CONH2 Urea 1A1C2v
1411 NH2CSNH2 Thiourea 1AC2
1412 C2H4O2 1,3-dioxetane 1AgD2h
1413 CH3COOH Acetic acid 1A'Cs
1414 CH3OCHO methyl formate 1A'Cs
1415 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1416 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1417 NH3COOH+ protonated Carbamic acid 1A'Cs
1418 CH3COCH2 Acetonyl radical 2A"Cs
1419 CH2C(OH)NH2 1-amino vinyl alchohol   
1420 CH3C(OH)=NH Ethaninidic acid   
1421 CH3CHNOH Acetaldoxime 1A'CS trans
1422 CH3CHNOH Acetaldoxime 1A'CS cis
1423 CH3CONH2 Acetamide 1A'C1
1424 HCONHCH3 N-methylformamide 1A'CS cis
1425 HCONHCH3 N-methylformamide 1A'CS trans
1426 CH3CSNH2 Ethanethioamide   
1427 CH5N2O+ urea, N-protonated 1A'Cs
1428 H2NCOHNH2+ urea, protonated 1A'Cs
1429 C2H5OO ethylperoxy radical 2A'Cs
1430 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1431 C3H5OH Cyclopropanol 1AC1
1432 C3H6O 2-Propen-1-ol 1AC1
1433 C3H6O Acetone enol 1A'Cs
1434 C3H6O Oxetane 1A1C2v
1435 C3H6O Oxetane 1A'Cs
1436 CH3CH2CHO Propanal 1A'Cs
1437 CH3COCH3 Acetone 1A1C2v
1438 CH3COCH3- acetone anion 2A'Cs
1439 C3H6S Thietane 1A'Cs
1440 C3H6S Thiirane, methyl- 1AC1
1441 CH3CSCH3 Thioacetone 1A1C2v
1442 C2H6O2 1,2-Ethanediol 1AgC2h
1443 CH3OOCH3 dimethylperoxide 1AgC2h
1444 CH3OOCH3 dimethylperoxide 1AC2
1445 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1446 CH3SSCH3 Disulfide, dimethyl 1AC2
1447 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1448 C3H7OH 1-Propanol 1A'Cs
1449 C3H7OH 1-Propanol   
1450 CH3OC2H5 Ethane, methoxy- 1A'Cs
1451 C3H7SH 1-Propanethiol 1A'Cs
1452 CH3CHSHCH3 2-Propanethiol 1A'Cs
1453 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1454 Li2F2 Lithium fluoride dimer   
1455 Na2Cl2 Disodium dichloride 1AgC2h
1456 C2F2 difluoroacetylene 1ΣgD∞h
1457 C2Cl2 dichloroacetylene 1ΣgC2h
1458 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1459 FNO2 Nitryl fluoride 1A1C2v
1460 FONO Nitrosyl hypofluorite 1A'CS cis
1461 ClNO2 Nitryl chloride 1A1C2v
1462 ClONO chlorine nitrite 1A'CS cis
1463 BrONO Bromine nitrite 1A'CS trans
1464 N2F2 (Z)-Difluorodiazene 1A1C2v
1465 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1466 CF2O Carbonic difluoride 1A1C2v
1467 CF2O+ Carbonic difluoride cation   
1468 COFCl Carbonic chloride fluoride 1A'Cs
1469 CCl2O Phosgene 1A1C2v
1470 Cl2CS Thiophosgene 1A1C2v
1471 COBr2 Carbonic dibromide 1A1C2v
1472 BF3 Borane, trifluoro- 1A'D3h
1473 BF3- Borane, trifluoro- anion 2A1D3h
1474 BF3- Borane, trifluoro- anion 2A1C3v
1475 BF3+ boron trifluoride cation 2A2'D3h
1476 BF3+ boron trifluoride cation 2B2C2v
1477 BF3+ boron trifluoride cation   
1478 AlF3 Aluminum trifluoride 1A1'D3h
1479 BClF2 Chlorodifluoroborane   
1480 AlF2Cl Aluminum chloride difluoride 1A1C2v
1481 ScF3 Scandium trifluoride 1A1'D3h
1482 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1483 BCl3 Borane, trichloro- 1A1'D3h
1484 BCl3+ Boron Trichloride cation   
1485 GaF3 Gallium trifluoride 1A1'D3h
1486 AlCl3 Aluminum trichloride 1A1'D3h
1487 GaCl3 Gallium trichloride 1A1'D3h
1488 BBr3 Boron tribromide 1A1'D3h
1489 ClO3- chlorate anion 1A1C3v
1490 CF3 Trifluoromethyl radical 2A1C3v
1491 CF3- Trifluoromethyl anion 1A1C3v
1492 CF3+ Trifluoromethyl cation 1A1'D3h
1493 CF2Cl difluorochloromethyl radical   
1494 SiF3 Silicon trifluoride radical 2A1C3v
1495 SiF3+ Silicon trifluoride cation 1A1'D3h
1496 CFCl2 dichlorofluoromethyl radical   
1497 CCl3- Trichloromethyl anion 1A1C3v
1498 CCl3+ Trichloromethyl cation 1A1'D3h
1499 SiCl3 trichlorosilyl radical 2A1C3v
1500 SiCl3+ trichlorosilyl cation 1A1'D3h
1501 CBr3 tribromomethyl radical   
1502 FOOF Perfluoroperoxide 1AC2
1503 ClO2F Chloryl fluoride 1A'Cs
1504 F2SO Thionyl Fluoride 1A'Cs
1505 ClOOCl Dichlorine dioxide 1AC2
1506 FSSF Difluorodisulfane 1AC2
1507 S2F2 Thio-thionyl fluoride 1A'Cs
1508 SOCl2 thionyl chloride 1A'Cs
1509 SSCl2 Thiothionyl chloride   
1510 SeOCl2 selenium oxychloride 1A'Cs
1511 NF3 Nitrogen trifluoride 1A1C3v
1512 NF3- Nitrogen trifluoride anion 2A1C3v
1513 NF3- Nitrogen trifluoride anion 2ACs
1514 NF3+ Nitrogen trifluoride cation 2A1C3v
1515 PF3 Phosphorus trifluoride 1A1C3v
1516 NCl3 nitrogen trichloride 1A1C3v
1517 AsF3 Arsenic trifluoride 1A1C3v
1518 PCl3 Phosphorus trichloride 1A1C3v
1519 AsCl3 Arsenous trichloride 1A1C3v
1520 NBr3 Nitrogen Tribromide 1A1C3v
1521 PBr3 Phosphorus tribromide 1A1C3v
1522 NI3 Nitrogen triiodide   
1523 PI3 Phosphorus triiodide   
1524 ClSSCl Disulfur dichloride 1AC2
1525 SF3 Sulfur trifluoride 2A'Cs
1526 ClF3 Chlorine trifluoride 1A1'D3h
1527 ClF3 Chlorine trifluoride 1A1C2v
1528 BrF3 Bromine trifluoride 1A1C2v
1529 HClO3 Chloric Acid 1A'Cs
1530 HClO3 Chloric Acid 1AC1
1531 CHF3 Methane, trifluoro- 1A1C3v
1532 CHF2Cl difluorochloromethane 1A'Cs
1533 SiHF3 trifluorosilane   
1534 CHFCl2 fluorodichloromethane 1A'Cs
1535 CDCl3 trichloromethane-d 1A1C3v
1536 CHCl3 Chloroform 1A1C3v
1537 CHBrF2 Methane, bromodifluoro- 1A'Cs
1538 SiHCl3 Trichlorosilane 1A1C3v
1539 CHFClBr fluorochlorobromomethane 1AC1
1540 CHBrCl2 Methane, bromodichloro- 1A'Cs
1541 CHBr2F dibromofluoromethane   
1542 CHClBr2 Methane, dibromochloro- 1A'Cs
1543 CHBr3 bromoform 1A1C3v
1544 NF3H+ protonated nitrogen trifluoride 1A1C3v
1545 AsF3H+ Arsenic trifluoride, protonated   
1546 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1547 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1548 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1549 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1550 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1551 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1552 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1553 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1554 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1555 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1556 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1557 CH3COF Acetyl fluoride 1A'NULL
1558 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1559 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1560 CH3COCl Acetyl Chloride 1A'Cs
1561 C2H4F2 1,2-difluoroethane 1AgC2H anti
1562 C2H4F2 1,2-difluoroethane 1AC2 gauche
1563 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1564 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1565 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1566 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1567 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1568 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1569 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1570 CH2BrCH2Cl 1-bromo-2-chloroethane   
1571 CH2BrCH2Cl 1-bromo-2-chloroethane   
1572 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1573 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1574 CH2CHCH2F Allyl Fluoride   
1575 CH2CHCH2F Allyl Fluoride   
1576 CH3CHCHF trans-1-Fluoro-1-propene   
1577 C3H5Cl 1-Propene, 3-chloro- 1AC1
1578 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1579 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1580 CH2FCH2OH 2-fluoroethanol   
1581 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1582 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1583 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1584 CH2FCH2CH3 1-Fluoropropane   
1585 CH3CHFCH3 2-Fluoropropane 1A'Cs
1586 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1587 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1588 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1589 CH3CH2CH2Br n-propyl bromide 1A'Cs
1590 CH3CHBrCH3 i-propyl bromide 1A'Cs
1591 B5H9 pentaborane9   
1592 C5H4 pentatetraene   
1593 C5H5 cyclopentadienyl radical 2B1C2v
1594 C5H5- cylopentadienyl anion 1A1'D5h
1595 C5H6 1,3-Cyclopentadiene 1A1C2v
1596 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1597 C5H6 Cyclopropylacetylene 1A'C1
1598 C5H6 Propellane 1A1D3h
1599 C5H7 cyclopentenyl radical 2A2C2v
1600 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1601 C5H8 1,4-Pentadiene 1AC2
1602 C5H8 1-pentyne 1A'Cs
1603 C5H8 Bicyclo[1.1.1]pentane   
1604 C5H8 Cyclobutane, methylene- 1A'Cs
1605 C5H8 Cyclopentene 1A'Cs
1606 C5H8 Ethenylcyclopropane 1A'Cs
1607 C5H10 2-Butene, 2-methyl- 1A'Cs
1608 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1609 CH2CHCH2CH2CH3 1-pentene 1AC1
1610 CH2CHCH2CH2CH3 1-pentene 1AC1
1611 Si(CH3)4 tetramethylsilane 1A1Td
1612 N2O3 Dinitrogen trioxide 1A'Cs
1613 C3H2N2 Malononitrile 1A1Cs
1614 CH2N4 1H-Tetrazole 1A'Cs
1615 C3H3N2 imidazolyl radical 2B1C2v
1616 C3H3N2- imidizolyl anion 1A1C2v
1617 C4H4N pyrrolide radical 2A2C2v
1618 C4H4N- pyrrolide anion 1A1C2v
1619 C3H4N2 1H-Imidazole 1A'Cs
1620 C3H4N2 2H-Imidazole 1A1C2v
1621 C3H4N2 4H-Imidazole 1A'Cs
1622 C4H5N Pyrrole 1A1C2v
1623 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1624 C4H6N+ pyrrole, beta-protonated 1A'Cs
1625 C4H6N+ pyrrole, protonated 1A1C2v
1626 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1627 CH3CH2CH2CN Butanenitrile 1A'Cs
1628 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1629 C4H9N Pyrrolidine 1A'Cs
1630 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1631 NH(C2H5)2 diethylamine 1A'Cs
1632 NC4H12+ tetramethyl ammonium cation 1A1Td
1633 C3O2 Carbon suboxide 1ΣGD∞h
1634 C3O2+ Carbon suboxide cation 2ΠUD∞h
1635 B2O3 diboron trioxide   
1636 B2O3 diboron trioxide   
1637 MgCO3 Magnesium Carbonate 1A1C2v
1638 BeCO3 Beryllium Carbonate 1A1C2v
1639 CaCO3 Calcium Carbonate 1A1C2v
1640 ONONO Nitrosyl nitrite 1A1C2v
1641 PO4--- phosphate 1A1Td
1642 SO4-- sulfate 1A1Td
1643 HOONO2 peroxy nitric acid 1AC1
1644 HSO4- bisulfate anion 1A'Cs
1645 C3H2O2 Propiolic acid 1A'Cs
1646 CHOCOOH oxo acetic acid 1A'Cs
1647 CHOOCHO diformyl ether   
1648 H2SeO4 Selenic acid 1AC2
1649 C3H3NO Isoxazole 1A'Cs
1650 C3H3NO Oxazole 1A'Cs
1651 C3H3NS Thiazole   
1652 H3PO4 Phosphoric Acid 1AC3
1653 CH3COCCH 3-butyn-2-one 1A'Cs
1654 C4H4Se selenophene   
1655 C3H4O2 Methyl glyoxal 1A'Cs
1656 C3H4O2 propanedial 1AC1
1657 C3H4O2 propenalol 1A'Cs
1658 HOCHCCHOH allenediol 1AC2
1659 C2H4O3 1,2,3-trioxolane 1A'Cs
1660 C2H4O3 trioxolane124 1AC2
1661 HOCH2COOH Hydroxyacetic acid 1ACs
1662 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1663 CH3OCH2CN Methoxyacetonitrile 1AC1
1664 H2NCH2COOH Glycine 1A'Cs
1665 CH3SO2NH2 methanesulfonamide 1A'Cs
1666 C4H6O cis-2-butenal 1ACs
1667 C4H6O Furan, 2,5-dihydro- 1A1Cs
1668 CH2CHOCHCH2 Vinyl ether 1AC1
1669 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1670 CH2CHSCHCH2 Divinyl sulfide   
1671 C3H6O2 1,3-Dioxolane 1AC1
1672 CH3CH2COOH Propanoic Acid 1A'Cs
1673 CH3COOCH3 methyl acetate 1A'Cs
1674 HCOOC2H5 Ethyl formate 1A'Cs
1675 C2H6O2S Dimethyl sulfone 1A1C2v
1676 CH3SSSCH3 dimethyl trisulfide 1AC2
1677 C3H7NO dimethylformamide 1A'Cs
1678 C4H8O Cyclobutanol 1A'C1
1679 CH3COCH2CH3 2-Butanone 1AC1
1680 C4H8S Thiophene, tetrahydro- 1AC1
1681 C3H8O2 1,3-Propanediol 1A1C1
1682 C4H10O 1-Butanol 1A'Cs
1683 C4H10O 1-Propanol, 2-methyl- 1AC1
1684 C4H10O Methyl propyl ether 1AC1
1685 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1686 C4H9SH 1-Butanethiol   
1687 ClONO2 Chlorine nitrate 1A'Cs
1688 BrONO2 Bromine nitrate 1A'Cs
1689 TiCl4 Titanium tetrachloride 1A1Td
1690 ClO4- perchlorate anion 1A1Td
1691 BF4- tetrafluoroboron anion 1A1Td
1692 SO2F2 Sulfuryl fluoride 1A1C2v
1693 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1694 CF2Cl2 difluorodichloromethane 1A1C2v
1695 TiF4 Titanium tetrafluoride 1A1Td
1696 CF3Br Bromotrifluoromethane 1A1C3v
1697 GeF4 Germanium tetrafluoride 1A1Td
1698 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1699 CBrCl2F bromodichlorofluoromethane   
1700 CF3I trifluoroiodomethane 1A1C3v
1701 CBrCl3 Methane, bromotrichloro- 1A1C3v
1702 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1703 GeCl4 Germanium Tetrachloride 1A1Td
1704 CBr2ClF dibromochlorofluoromethane   
1705 CBr2Cl2 dibromodichloromethane 1A1C2v
1706 CCl3I trichloroiodomethane   
1707 CFBr3 fluorotribromomethane 1A1C3v
1708 CBr3Cl tribromochloromethane 1A1C3v
1709 CBr4 Carbon tetrabromide 1A1Td
1710 SiBr4 Silicon tetrabromide 1A1Td
1711 ClOF3 Chlorine trifluoride oxide 1A'Cs
1712 SF4 Sulfur tetrafluoride 1A1C2v
1713 SeF4 Selenium tetrafluoride   
1714 SCl4 Sulfur tetrachloride   
1715 C2HF3 Trifluoroethylene 1A'Cs
1716 C2HF3+ Trifluoroethylene cation 2A"Cs
1717 HClO4 perchloric acid 1ACs
1718 CF3OH trifluoromethanol 1A'Cs
1719 CH2ClCCCl 1,3-dichloropropyne   
1720 CHCl2CCH 3,3-dichloropropyne   
1721 CHCl2CHO dichloroacetaldehyde 1AC1
1722 CHCl2CHO dichloroacetaldehyde   
1723 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1724 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1725 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1726 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1727 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1728 SiCl3CH3 methyltrichlorosilane 1A1C3v
1729 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1730 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1731 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1732 CH2FCH2CH2F 1,3-difluoropropane   
1733 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1734 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1735 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1736 C2H2N2O Furazan   
1737 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1738 NH3BF3 Amminetrifluoroboron 1A1C3v
1739 C6H2 hexatriyne 1ΣgD∞h
1740 C6H4 Benzyne 1A1C2v
1741 C6H5- phenyl anion 1A1C2v
1742 C6H6 Prismane   
1743 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1744 C6H6 Benzvalene 1A1C2v
1745 C6H6 Dewar Benzene   
1746 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1747 C6H6 Trimethylenecycopropane 1A'D3h
1748 C6H7+ benzene, protonated 1A1C2v
1749 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1750 C6H8 1,4-Cyclohexadiene 1AgC2v
1751 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1752 C6H10 1,5-Hexadiene 1AgC2
1753 C6H10 3-Hexyne 1A1C2v
1754 C6H10 cyclohexene 1AC2
1755 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1756 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1757 C6H12 (E)-2-Hexene 1AC1
1758 C6H12 (E)-hex-3-ene 1AGCi
1759 C6H12 (Z)-hex-2-ene 1AC1
1760 C6H12 (Z)-hex-3-ene 1AC2
1761 C6H12 2,3-dimethylbut-1-ene 1A'C2
1762 C6H12 Cyclohexane 1Atwist boat
1763 C6H12 hex-1-ene 1A'Cs
1764 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1765 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1766 C4H2N2 Fumaronitrile 1AgC2h
1767 C2H2N4 sym-tetrazine 1AgD2h
1768 C4H4N2 Pyrazine 1AgD2h
1769 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1770 B3N3H6 borazine 1A1'D3h
1771 C6H6 Fulvene 1A1C2v
1772 C5H6N+ Pyridinium 1A1C2v
1773 C5H7N Cyclobutanecarbonitrile 1A'Cs
1774 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1775 Na2CO3 Sodium Carbonate 1A1C2v
1776 C2O4-- oxalate anion 1A1D2d
1777 MgSO4 Magnesium Sulfate 1A1C2v
1778 N2O4 Dinitrogen tetroxide 1AgD2d
1779 C3H2O3 vinylene carbonate   
1780 C2H2O4 Oxalic Acid 1AgC2h
1781 C2H3NO3 Oxamic acid 1A'H out
1782 C2H3NO3 Oxamic acid 1A'H in
1783 C2H4N2O2 Oxalamide 1AgC2h
1784 C2H4N2S2 Ethanedithioamide 1AGC2h
1785 C2H4CO3 Ethylene carbonate 1A1C2v
1786 C2H4CO3 Ethylene carbonate 1AC2
1787 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1788 C5H6O 2H-Pyran   
1789 C5H6O 2-methylfuran 1A'Cs
1790 C5H6O 3-Methylfuran 1A'Cs
1791 C5H6O Pentadienal   
1792 C4H6O2 γ–Butyrolactone 1AC1
1793 C4H6O2 2,3-Butanedione 1AgC2h
1794 C4H6O2 Crotonic Acid 1A'Cs
1795 C4H6OS Vinyl sulfoxide 1A'Cs
1796 C3H6O3 1,3,5-Trioxane 1A1C1
1797 C3H6S3 1,3,5-Trithiane 1A1C3v
1798 C4H7NO 2-Pyrrolidinone 1AC1
1799 C4H7NO Ethoxyacetonitrile 1A'Cs
1800 C3H7ONO Propyl nitrite 1A'Cs
1801 C3H7ONO Propyl nitrite 1AC1
1802 C5H8O Cyclopentanone 1AC2
1803 C5H8O Methyl cyclopropyl ketone 1A'Cs
1804 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1805 C4H8O2 1,3-Dioxane 1A'Cs
1806 C4H8O2 Ethyl acetate 1A'Cs
1807 C5H10O 2-methylbutyraldehyde 1AC1
1808 C5H10O 3-Pentanone 1A1C2v
1809 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1810 C4F2 difluorobutadiyne   
1811 ClCOClCO Oxalyl chloride 1AGC2h
1812 B2F4 Diboron tetrafluoride 1AGD2h
1813 B2Cl4 Diboron tetrachloride 1A1D2
1814 C2ClF3 Ethene, chlorotrifluoro-   
1815 CF2CCl2 difluorodichloroethylene 1A1C2v
1816 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1817 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1818 C2Br4 tetrabromoethene   
1819 CF3OF Trifluoromethylhypofluorite 1A'Cs
1820 SiF5- silicon pentafluoride anion   
1821 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1822 AsF5 Arsenic pentafluoride 1A1'D3h
1823 SF5 Sulfur pentafluoride 2A1C4v
1824 SF5+ pentafluoro sulfur cation 1A1'D3h
1825 BrF5 bromine pentafluoride 1A1C4v
1826 ClF5 chlorinepentafluoride 1A1C4v
1827 IF5 pentafluoroiodine   
1828 CF3CHO trifluoroacetaldehyde 1A'Cs
1829 CCl3CHO trichloroacetaldehyde 1A'Cs
1830 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1831 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1832 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1833 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1834 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1835 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1836 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1837 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1838 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1839 CF3COOH trifluoroacetic acid 1A'Cs
1840 C4H3ClO Furan, 2-chloro 1A'Cs
1841 C4H3ClO Furan,3-chloro 1A'Cs
1842 C4H8O2 Butanoic acid 1AC1
1843 C6H5CH2 benzyl radical 2B1Cs
1844 C7H7 cycloheptatrienyl radical 2A2C2v
1845 C7H7+ cycloheptatrienyl cation 1A1'D7h
1846 C7H8 Norbornadiene 1A1C2v
1847 C7H14 cycloheptane 1AC2
1848 C7H16 heptane 1A1C2v
1849 CH(CN)3 tricyanomethane   
1850 HN=C=C(CN)2 Dicyanoketenimine   
1851 C6H13N cyclohexanamine 1AC1
1852 C6H15N triethylamine 1AC3
1853 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1854 C5H4O2 furfural 1A'OCCO cis
1855 C5H4O2 furfural 1A'OCCO trans
1856 C6H6O 2,5-Cyclohexadienone 1A1C2v
1857 HO2CCHNH2CH2OH Serine 1AC1
1858 C5H8O2 Acetylacetone 1AC2
1859 C7H10 Norbornene   
1860 C6H10O cyclohexanone 1A'Cs
1861 C6H12O Oxepane   
1862 C3H7OC3H7 di-n-propyl ether 1A1C2v
1863 C3H7OC3H7 di-n-propyl ether 1AC2
1864 F2CCCF2 tetrafluoroallene   
1865 CF3COO- trifluoro acetate anion 1A'Cs
1866 CF3COF trifluoroacetyl fluoride 1A'Cs
1867 PF6 Hexafluorophosphate neutral 2B2C2v
1868 PF6- Hexafluorophosphate ion 1A1GOh
1869 SF6 Sulfur Hexafluoride 1A1GOh
1870 SeF6 Selenium hexafluoride 1A1GOh
1871 SF5Cl sulfur chloropentafluoride 1A1C4v
1872 CF3CHF2 pentafluoroethane 1A'Cs
1873 C6H5F Fluorobenzene 1A1C2v
1874 C6H5Cl chlorobenzene 1A1C2v
1875 C8H6 Calicene 1A1C2v
1876 C8H6 benzocyclobutadiene 1A1C2v
1877 C8H6 Pentalene 1AgC2h
1878 C8H8 cubane 1A1GOh
1879 C6H5CH2CH3 Ethylbenzene 1A'Cs
1880 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1881 C8H14 Bicyclo[2.2.2]octane 1A1D3
1882 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1883 C6H5CN phenyl cyanide 1A1C2v
1884 C6H12N2 Triethylenediamine 1A1'D3h
1885 C6H12N2 Triethylenediamine 1A1D3
1886 S4N4 Tetrasulfur tetranitride   
1887 S8 Octasulfur 1A1D4d
1888 C6H4O2 parabenzoquinone 1AgD2h
1889 C6H5CHO benzaldehyde 1A'Cs
1890 C5H9NO2 Proline 1AC1
1891 C6H12O2 Methyl pivalate 1AC1
1892 C6H12O2 Hexanoic acid 1A1Cs
1893 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1894 C4F4 tetrafluorcyclobutadiene 1AGC2h
1895 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1896 CF3CF2Cl pentafluorochloroethane 1A'Cs
1897 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1898 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1899 C2Cl6 hexachloroethane 1A1gD3d
1900 C6H4F2 orthodifluorobenzene 1A1C2v
1901 C6H4F2 1,4-difluorobenzene 1AgD2h
1902 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1903 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1904 C6H4Cl2 1,4-dichlorobenzene   
1905 C6H5NO nitrosobenzene 1A'Cs
1906 C9H8 Indene 1A'Cs
1907 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1908 C9H20 Nonane 1A1C2v
1909 C(CN)4 tetracyanomethane 1A1Td
1910 C5H4N4 purine 1ACs
1911 C3H3N3O3 cyanuric acid 1A1'D3h
1912 CH3COC6H5 acetophenone 1AC1
1913 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1914 C3F6 hexafluoropropene   
1915 C6H3F3 Benzene trifluoride 123 1A1C2v
1916 C8H18O 1-Octanol   
1917 C10H8 Azulene 1A1C2v
1918 C10H8 naphthalene 1AgD2h
1919 C10H10 bullvalene   
1920 C10H16 adamantane 1A1Td
1921 C6N4 Tetracyanoethylene 1AGD2h
1922 C10H22 Decane 1AGC2h
1923 C4F6 perfluorobutadiene 1AgC2h
1924 C4F6 perfluorobutadiene 1AC2
1925 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1926 C3F8 perfluoropropane 1A1C2v
1927 B12H12-- Dodecahydrododecaborate(2-)   
1928 C12H8 biphenylene 1AgD2h
1929 C12H10 Heptalene 1AC2
1930 C6H12O6 Inositol 1A1GD3d
1931 S2F10 disulphur decafluoride   
1932 C6H5COC6H5 benzophenone 1AC2
1933 C16H10 Pyrene 1AgD2h
1934 C19H16 Triphenylmethane 1AC3

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Sn Tin atom sn  
9 Sn+ Tin cation sn+  
10 SnH4 Stannane snh4  
11 Sb Antimony atom sb  
12 SbH Antimony monohydride sbh  
13 SbH3 Stibine sbh3  
14 Cr Chromium atom cr  
15 Te Tellurium atom te  
16 Te+ Tellurium atom cation te+  
17 TeH Telluryl radical teh  
18 H2Te Hydrogen Telluride h2te  
19 Mn Manganese atom mn  
20 I- Iodine atom anion iodine-  
21 I+ Iodine atom cation iodine+  
22 Fe Iron atom fe  
23 Xe Xenon atom xe  
24 XeH+ Xenon, protonated xeh+  
25 Co Cobalt atom cobalt  
26 Ni Nickel atom ni  
27 BN+ boron nitride cation bn+  
28 TiN Titanium mononitride tin  
29 SbN Antimony nitride sbn  
30 LiO- lithium oxide anion lio-  
31 NaO- sodium oxide anion nao-  
32 CuO Copper Monoxide cuo  
33 MgO- magnesium oxide anion mgo-  
34 SeS+ selenium monosulfide cation ses+  
35 TeO Tellurium monoxide teo  
36 Te2 Tellurium diatomic te2  
37 H2ONH3 Water Ammonia Dimer h2onh3  
38 KI Potassium Iodide ki  
39 ZnF- Zinc monofluoride anion znf-  
40 ZnF+ Zinc monofluoride cation znf+  
41 AlI Aluminum monoiodide ali  
42 SbF Antimony monofluoride sbf  
43 SbCl Antimony monochloride sbcl  
44 IO Iodine monoxide io  
45 HOI Hypoiodous acid hoi  
46 FHF Hydrogen difluoride fhf  
47 SiH3I Silyl Iodide sih3i  
48 CuCN Copper cyanide cucn  
49 HCNN diazomethyl radical hcnn  
50 NH2BHNH2 diaminoborane nh2bhnh2  
51 NH2CH2NH3+ diaminoethane, protonated pdam  
52 SCTe Carbon sulfide Telluride scte  
53 TeO2 Tellurium Dioxide teo2  
54 CS2H+ Carbon disulfide, protonated cs2h+  
55 HNNO nitrosoazane hnno  
56 CH3CO- Acetyl anion ch3co-  
57 NH3CHO+ Formamide, N-Protonated nh3cho+  
58 H2OH2CO water formaldehyde dimer h2oh2co  
59 CH3OHH2O methanol water dimer ch3ohh2o  
60 H2OCH3OH water methanol dimer h2och3oh  
61 INO Nitrosyl iodide ino  
62 I3- triiodide i3-  
63 CH2ClI chloroiodomethane ch2cli  
64 CH2BrI bromoiodomethane ch2bri  
65 CH2CHF+ fluoroethene cation ch2chf+  
66 C2H3I Vinyl iodide c2h3i  
67 CH3SiFH2 fluoromethylsilane ch3sifh2  
68 XeF2 Xenon difluoride xef2  
69 B(CH3)3 trimethylborane bme3  
70 Al(CH3)3 trimethyl aluminum tma  
71 SiH(CH3)3 trimethylsilane trimsi  
72 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
73 C3H7N Azetidine azet  
74 C3H7NH3+ n-propylamine, protonated c3h7nh2  
75 Li2O2 dilithium dioxide li2o2  
76 TeO3 Tellurium trioxide teo3  
77 C2H2CO cyclopropenone c2h2co  
78 HCCCHO 2-propynal hcccho  
79 C2H2O2+ Ethanedial cation c2h2o2+  
80 H2CS3 thiocarbonic acid h2cs3  
81 C2H3NO Nitrosoethylene c2h3no  
82 C3H4O 2-Propyn-1-ol c107197  
83 C3H4O Methylketene c6004440  
84 NH2CONH2+ Urea cation urea+  
85 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
86 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
87 HCOOHH2O Formic acid water dimer hcoohh2o  
88 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
89 CH3SOCH3 Dimethyl sulfoxide dmso  
90 CH3COHCH3+ acetone, protonated acetoneh+  
91 H2OCH3OCH3 water dimethylether dimer h2och3och3  
92 Na2F2 Sodium Fluoride Dimer na2f2  
93 AlBr3 Aluminum Bromide albr3  
94 ClO3 Chlorine trioxide clo3  
95 BrO3- Bromate anion bro3-  
96 CCl3 Trichloromethyl radical ccl3  
97 SbF3 Antimony Trifluoride sbf3  
98 SbCl3 Antimony Trichloride sbcl3  
99 AsBr3 Arsenic tribromide asbr3  
100 IF3 iodone trifluoride if3  
101 CHF2I difluoroiodomethane chf2i  
102 CHFClI fluorochloroiodomethane chfcli  
103 CHCl2I dichloroiodomethane chcl2i  
104 CHI3 Iodoform chi3  
105 C2H2Br2 1,1-dibromoethene c2h2br2  
106 CH2FCHO Fluoroacetaldehyde ch2fcho  
107 CH2CFCH3 2-fluoropropene 2fpro  
108 C3H9O+ trimethyl oxonium cation c3h9o+  
109 C5H6 1-Buten-3-yne, 2-methyl- c78808  
110 C5H6 3-Penten-1-yne, (E)- c2004695  
111 C5H6 3-Penten-1-yne, (Z)- c1574409  
112 C5H7 1,3-pentadienyl radical pdyl  
113 C5H8 1,2-Butadiene, 3-methyl- c598254  
114 C5H8 1,2-Pentadiene c591957  
115 C5H8 1,3-Butadiene, 2-methyl- c78795  
116 C5H8 1,3-Pentadiene, (E)- c2004708  
117 C5H8 2,3-Pentadiene c591968  
118 CH3CCCH2CH3 2-Pentyne 2pentyne  
119 C5H10 1-Butene, 2-methyl- c563462  
120 C5H10 2-Pentene, (E)- c646048  
121 C5H10 2-Pentene, (Z)- c627203  
122 C5H10 Cyclopentane c287923  
123 C5H11 2-Methylbut-2-yl radical c4348350  
124 C5H12 Butane, 2-methyl- buta2  
125 C5H12 Pentane pentane  
126 C5H12 Propane, 2,2-dimethyl- neopentane  
127 C2H3N3 1H-1,2,4-Triazole c288880  
128 C3H4N2 1H-Pyrazole 1hpyraz  
129 C4H5N (E)-2-Butenenitrile c627269  
130 C4H5N (Z)-2-Butenenitrile c1190767  
131 C4H5N 2H-pyrrole pyrrole2  
132 C4H5N 3H-pyrrole pyrrole3  
133 C4H5N Cyclopropanecarbonitrile c5500210  
134 CH2CHCH2CN Allylcyanide ch2chch2cn  
135 C3H6N2 3-Aminopropionitrile c151188  
136 C5H8 Spiropentane c157404  
137 C4H9N Cyclobutylamine cbam  
138 C3H10N2 1,2-Diaminopropane diampr12  
139 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
140 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
141 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
142 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
143 H2SO4 Sulfuric acid h2so4  
144 CH3C(O)OO acetyl peroxy radical ch3coo2  
145 CH3NO3 Methyl nitrate ch3no3  
146 C4H4O Furan furan  
147 C4H4O+ Furan cation furan+  
148 C4H4S Thiophene furans  
149 C3H4O2 β–Propiolactone beta  
150 C3H4O2 2-Propenoic acid propenoic2  
151 CH2CHCONH2 Acrylamide c79061  
152 CH5N3S Hydrazinecarbothioamide c79196  
153 C4H6O Furan, 2,3-dihydro- furan23h  
154 CHOCHCHCH3 2-Butenal butenal2  
155 C4H6S Thiophene, 2,3-dihydro- thiop23h  
156 C2H6N2O Urea, methyl- c598505  
157 C3H7NO Propanamide propanam  
158 C2H3OC2H5 Ethene, ethoxy- c109922  
159 C4H8O Furan, tetrahydro- thf  
160 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
161 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
162 CHOCH2CH2CH3 Butanal butanal  
163 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
164 C3H8O2 Methane, dimethoxy- c109875  
165 C3H8O2 Propylene glycol c57556  
166 C3H8S2 1,3-Propanedithiol c109808  
167 C4H10O 2-Butanol, (.+/-.)- butanol2  
168 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
169 C4H10O Ethoxy ethane etoet  
170 C4H10O Propane, 2-methoxy- c598538  
171 C4H10O+ 1-Butanol cation butanol1+  
172 C2H5SC2H5 Diethyl sulfide etset  
173 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
174 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
175 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
176 FNO3 Fluorine nitrate fno3  
177 ClFO3 Perchloryl fluoride clfo3  
178 SO2Cl2 Sulfuryl chloride so2cl2  
179 F3NO Nitrogen trifluoride oxide f3no  
180 F3PO Phosphoryl fluoride pf3o  
181 Cl3PO Phosphoryl chloride pcl3o  
182 CF4 Carbon tetrafluoride cf4  
183 SiF4 Silicon tetrafluoride sif4  
184 CFCl3 Trichloromonofluoromethane cfcl3  
185 CCl4 Carbon tetrachloride ccl4  
186 CCl4+ Carbon tetrachloride cation ccl4+  
187 SiCl4 Silane, tetrachloro- sicl4  
188 CFClBrI fluorochlorobromoiodomethane cfclbri  
189 CF2I2 difluorodiiodomethane cf2i2  
190 CCl2I2 dichlorodiiodomethane ccl2i2  
191 CBr3I tribromoiododmethane cbr3i  
192 GeBr4 Germanium tetrabromide gebr4  
193 CI4 tetraiodomethane ci4  
194 SiI4 silicon tetraiodide sii4  
195 CHClCCl2 Trichloroethylene chclccl2  
196 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
197 HSO3F Fluorosulfonic acid hso3f  
198 CHClCCHCl 1,3-dichloroallene chclcchcl  
199 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
200 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
201 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
202 NH3BCl3 Amminetrichloroboron nh3bcl3  
203 C3H5ClO Oxirane, (chloromethyl)- c106898  
204 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
205 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
206 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
207 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
208 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
209 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
210 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
211 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
212 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
213 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
214 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
215 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
216 C4H9F 1-fluorobutane butaf1  
217 CH3CHFCH2CH3 2-fluorobutane butaf2  
218 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
219 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
220 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
221 XeF4 Xenon tetrafluoride xef4  
222 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
223 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
224 C6H5 phenyl phenyl  
225 C6H6 2,4-Hexadiyne hexadiyne  
226 C6H6 3,4-Dimethylenecyclobutene cb34m  
227 C6H6 Benzene benzene  
228 C6H6+ Benzene cation c6h6+  
229 C6H8 (E)-hexa-1,3,5-triene c821078  
230 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
231 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
232 C6H8 1,3-Cyclohexadiene cyhexadiene13  
233 C6H8 3-Methylenecyclopentene c930267  
234 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
235 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
236 C6H10 1,3-Hexadiene, (E)- hexdi13e  
237 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
238 C6H10 1,4-Hexadiene, (E)- hexdi14t  
239 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
240 C6H10 1-Butyne, 3,3-dimethyl- c917920  
241 C6H10 1-Hexyne hexyne1  
242 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
243 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
244 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
245 C6H10 2-Hexyne c764352  
246 C6H10 Cyclopentene, 1-methyl- c693890  
247 C6H10 Cyclopentene, 3-methyl- c1120623  
248 C6H10 Cyclopentene, 4-methyl- c1759815  
249 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
250 C6H12 (E)-3-methylpent-2-ene c616126  
251 C6H12 (Z)-3-methylpent-2-ene c922623  
252 C6H12 2,3-dimethyl-but-2-ene tmeet  
253 C6H12 3-methylenepentane c760214  
254 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
255 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
256 C6H12 Cyclopentane, methyl- c96377  
257 C6H12 Ethylcyclobutane c4806615  
258 C6H14 Butane, 2,2-dimethyl- buta22  
259 C6H14 Hexane hexane  
260 C6H14 Pentane, 2-methyl- penta2  
261 C6H14 Pentane, 3-methyl- penta3  
262 C4N2 2-Butynedinitrile c4n2  
263 C3H3N3 1,3,5-Triazine triazine135  
264 CH3N5 5-Aminotetrazole c4418615  
265 C4H4N2 1,3-Diazine diazine13  
266 C4H4N2 Pyridazine pyridazine  
267 C4H4N2 Succinonitrile c110612  
268 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
269 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
270 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
271 C5H5N E-2,4-pentadienenitrile bdcn  
272 C5H5N Pyridine pyridine  
273 C4H6N2 1H-Imidazole, 2-methyl- c693981  
274 C5H7N (E)-2-Pentenenitrile c26294984  
275 C5H7N (E)-3-Pentenenitrile c16529661  
276 C5H7N (Z)-2-Pentenenitrile c25899507  
277 C5H7N 1H-Pyrrole, 1-methyl- c96548  
278 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
279 C5H9N Butanenitrile, 2-methyl- c18936179  
280 C5H9N Pentanenitrile c110598  
281 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
282 C5H11N Cyclopentanamine cypentam  
283 C5H11N Piperidine piper  
284 C4H12N2 1,2-Butanediamine c4426486  
285 C4H12N2 2-Methyl-1,2-propanediamine c811938  
286 Li2CO3 Lithium Carbonate li2co3  
287 C4H4O2 2(5H)-Furanone furanone  
288 C4H4O2 2-Oxetanone, 4-methylene- c674828  
289 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
290 C3H4S3 1,3-Dithiolane-2-thione c822388  
291 C2H4O4 Formic acid dimer fadimer  
292 C4H5NO 3-Methylisoxazole isox3m  
293 C4H5NO Isoxazole, 5-methyl- c5765446  
294 C4H5NS 4-Methylthiazole c693958  
295 C5H6S Thiophene, 2-methyl- c554143  
296 C5H6S Thiophene, 3-methyl- c616444  
297 C4H6O2 2-Propenoic acid, methyl ester c96333  
298 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
299 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
300 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
301 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
302 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
303 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
304 CH6N4S Carbonothioic dihydrazide thiacarb  
305 C2H6N2O2 (E)-Azodioxymethane c37765154  
306 C2H6N2O2 Dimethylnitroamine c4164287  
307 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
308 C2H6O3S Sulfurous acid, dimethyl ester c616422  
309 C4H7NO Methacrylamide c79390  
310 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
311 HCONH2CN2H4 formamide aminomethanimine dimer d13  
312 CH3CH(CH3)ONO Isopropyl nitrite c541424  
313 CH3CH(NH2)COOH Alanine alanine  
314 CH3NHCH2COOH Sarcosine sarcosine  
315 NH2CH2CH2COOH β–alanine betaalanine  
316 NH2COOC2H5 Urethane urethane  
317 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
318 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
319 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
320 NH2CONHC2H5 Urea, ethyl- c625525  
321 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
322 C4H8O2 1,4-Dioxane dioxan14  
323 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
324 C4H8OS s-Ethyl thioacetate c625605  
325 C3H8O3 1,2,3-Propanetriol glycerin  
326 C3H8O2S (Methylsulfonyl)ethane c594434  
327 C4H9NO Butanamide c541355  
328 C4H9NO Propanamide, 2-methyl- c563837  
329 C5H10O 2-Butanone, 3-methyl- c563804  
330 C5H10O 2H-Pyran, tetrahydro- c142687  
331 C5H10O 2-Pentanone mpk  
332 C5H10O Cyclopentanol c96413  
333 C5H10O Oxetane, 3,3-dimethyl- c6921353  
334 C5H10O Pentanal pal  
335 C5H10S 3-Ethylthio-1-propene c5296628  
336 C5H10S Cyclopentanethiol c1679078  
337 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
338 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
339 C4H10O2 1,1-Dimethoxyethane c534156  
340 C4H10O2 1,3-Butanediol budiol13  
341 C4H10O2 1,4-Butanediol budiol14  
342 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
343 C4H10OS Diethyl sulfoxide c70291  
344 C4H10S2 1,4-Butanedithiol budisl14  
345 C4H11NO Diethylhydroxylamine c3710847  
346 C5H12O 1-Butanol, 2-methyl- c137326  
347 C5H12O 1-Butanol, 3-methyl- c123513  
348 C5H12O 1-Pentanol pentanol1  
349 C5H12O 2-Butanol, 3-methyl- c598754  
350 C5H12O 2-Pentanol peol2  
351 C5H12O 3-Pentanol pentan3ol  
352 C5H12O Butane, 1-methoxy- meobu  
353 C5H12O Propane, 1-ethoxy- proet  
354 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
355 C5H12S 1-Butanethiol, 2-methyl- c1878188  
356 C5H12S 1-Butanethiol, 3-methyl- c541311  
357 C5H12S 1-Pentanethiol c110667  
358 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
359 C5H12S 2-Butanethiol, 2-methyl- c1679090  
360 C5H12S 2-Butanethiol, 3-methyl- c2084186  
361 C5H12S Butane, 1-(methylthio)- c628295  
362 C5H12S Ethyl propyl sulfide c4110503  
363 C5H12S Propane, 2-(ethylthio)- c5145993  
364 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
365 CF3CN Acetonitrile, trifluoro- cf3cn  
366 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
367 C2F4 Tetrafluoroethylene c2f4  
368 C2F4+ Tetrafluoroethylene cation c2f4+  
369 C2FCl3 fluorotrichloroethene c2fcl3  
370 C2Cl4 Tetrachloroethylene c2cl4  
371 PF5 Phosphorus pentafluoride pf5  
372 PCl5 Phosphorus pentachloride pcl5  
373 SbCl5 Antimony pentachloride sbcl5  
374 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
375 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
376 C4H8Cl2 1,4-Dichlorobutane c110565  
377 C4H8Cl2 Butane, 1,2-dichloro- c616217  
378 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
379 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
380 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
381 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
382 C5H11Cl Pentane, 1-chloro- pencl1  
383 C6H5CH3 toluene toluene  
384 C7H8 cycloheptatriene cht  
385 C7H8 Quadricyclane qucy  
386 C7H12 Norbornane nor  
387 C7H16 2-methylhexane 2mhex  
388 C7H16 3-methylhexane hex3m  
389 C6H7N 2-Methylpyridine mp  
390 C6H5NH2 aniline aniline  
391 N2O5 Dinitrogen pentoxide n2o5  
392 C4H2O3 Maleic Anhydride malan  
393 C5H5NO 2(1H)-Pyridinone c72762006  
394 C5H5NO 2(3H)-Pyridinone c9000048  
395 C5H5NO 2(5H)-Pyridinone c9000037  
396 C5H5NO 2-Pyridinol c109104  
397 C5H5NO 3(2H)-Pyridinone c9000004  
398 C5H5NO 3(4H)-Pyridinone c9000026  
399 C5H5NO 3(6H)-Pyridinone c9000015  
400 C5H5NO 3-Pyridinol c109002  
401 C5H5NO 4(1H)-Pryidinone c9000060  
402 C5H5NO 4(3H)-Pryidinone c9000059  
403 C5H5NO 4-Pyridinol c626642  
404 C6H5OH phenol phenol  
405 C6H6O 2,4-Cyclohexadienone c24599573  
406 C6H5SH Benzenethiol phsh  
407 C4H8O2S Sulfolane sulfolane  
408 CH(C2H3)3 trivinyl methane tvm  
409 C6H12O hexanal c6h12o  
410 CF3COCl trifluoroacetyl chloride cf3cocl  
411 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
412 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
413 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
414 CCl3CHCl2 pentachloroethane ccl3chcl2  
415 C6H5Br bromobenzene bzbr  
416 C6H5CHCH2 Styrene styrene  
417 C8H8 cyclooctatetraene cot  
418 CH3C6H4CH3 meta-xylene mxylene  
419 CH3C6H4CH3 paraxylene pxylene  
420 C8H16 cyclooctane cyclooct  
421 C8H18 Octane c8h18  
422 C4O4-- squarate dianion c4o4--  
423 C4H4N2O2 Uracil uracil  
424 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
425 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
426 C2F6 hexafluoroethane c2f6  
427 IF7 Iodine heptafluoride if7  
428 C6H4F2 metadifluorobenzene mdfb  
429 C9H12 n-propyl benzene prbz  
430 C8H7N Indole indole  
431 C6H5COOH benzoic acid benzo  
432 Fe(CO)5 Iron pentacarbonyl ipc  
433 Fe(C5H5)2 ferrocene fecp2  
434 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
435 C12H8 Acenaphthylene acenaph  
436 C12H10 biphenyl biphenyl  
437 C6F6 hexafluorobenzene c6f6  
438 C13H10 Fluorene fluorene  
439 C14H10 Anthracene anth  
440 C14H10 Phenanthrene phenanthrene  
441 C14H14 Bibenzyl bibenzyl  
442 C12H10N2 azobenzene azobenzene  
443 C18H12 Tetracene tetracene  
444 C24H12 Coronene coronene