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List of which calculations are completed at LSDA /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 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 anion 2SKh
13 He+ Helium atom cation 2SKh
14 HeH+ Helium hydride cation 1ΣC∞v
15 He2+ helium diatomic cation 2ΣuD∞h
16 Li Lithium atom 2SKh
17 Li- Lithium atom anion 1SKh
18 Li+ Lithium atom cation 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 Na+ Sodium atom cation 1SKh
22 K Potassium atom 2SKh
23 K- Potassium atom anion 1SKh
24 K+ Potassium atom cation 1SKh
25 Cu Copper atom 2SKh
26 Cu- Copper atom anion 1SKh
27 Cu+ Copper atom cation 1SKh
28 LiH Lithium Hydride 1ΣC∞v
29 LiH- lithium hydride anion 2ΣC∞v
30 LiH+ lithium hydride cation 2ΣC∞v
31 NaH sodium hydride 1ΣC∞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 BeH beryllium monohydride 2ΣC∞v
47 BeH- berylium monohydride anion 1ΣC∞v
48 BeH+ beryllium monohydride cation 1ΣC∞v
49 MgH magnesium monohydride 2ΣC∞v
50 MgH- magnesium monohydride anion 1ΣC∞v
51 MgH+ magnesium monohydride cation 1ΣC∞v
52 CaH Calcium monohydride 2ΣC∞v
53 CaH+ Calcium monohydride cation 2ΣC∞v
54 TiH Titanium monohydride 4ΦC∞v
55 ZnH Zinc monohydride 2ΣC∞v
56 BeH2 beryllium dihydride 1ΣgD∞h
57 BeH2+ Beryllium dihydride cation 2ΣC∞v
58 BeH2+ Beryllium dihydride cation 2ΣuD∞h
59 MgH2 magnesium dihydride 1ΣgD∞h
60 CaH2 Calcium Hydride 1ΣgD∞h
61 ZnH2 Zinc hydride 1ΣgD∞h
62 B Boron atom 2PKh
63 B Boron atom 4PKh
64 B- Boron atom anion 3PKh
65 B+ Boron atom cation 1SKh
66 Al Aluminum atom 2PKh
67 Al- Aluminum atom anion 3PKh
68 Al+ Aluminum atom cation 1SKh
69 Sc Scandium atom 2DKh
70 Sc+ Scandium cation 3DKh
71 Ga Gallium atom 2P 
72 Ga- Gallium atom anion 3POh
73 Ga+ Gallium atom cation 1S 
74 BH Boron monohydride 1ΣC∞v
75 BH Boron monohydride 3ΠC∞v
76 BH- boron monohydride anion 2ΠC∞v
77 BH- boron monohydride anion 4ΣC∞v
78 AlH aluminum monohydride 1ΣC∞v
79 AlH- aluminum monohydride anion 2ΠC∞v
80 AlH+ aluminum monohydride cation 2ΣC∞v
81 ScH Scandium monohydride 1ΣC∞v
82 ScH+ Scandium monohydride cation 2ΣC∞v
83 GaH Gallium monohydride 1ΣC∞v
84 GaH+ Gallium monohydride cation 2ΣC∞v
85 BH2 boron dihydride 2A1C2v
86 BH2- boron dihydride anion 3B1C2v
87 BH2- boron dihydride anion 1A1C2v
88 BH2+ Boron dihydride cation 1ΣgD∞h
89 AlH2 aluminum dihydride 2A1C2v
90 AlH2- aluminum dihydride anion 1A1C2v
91 AlH2+ aluminum dihydride cation 1ΣgD∞h
92 BH3 boron trihydride 1A1'D3h
93 BH3- boron trihydride anion 2A2"D3h
94 BH3+ boron trihydride cation 2E'D3h
95 BH3+ boron trihydride cation 2B2C2v
96 AlH3 aluminum trihydride 1A1'D3h
97 AlH3- aluminum trihydride anion 2A2"D3h
98 AlH3+ aluminum trihydride cation 2ED3h
99 AlH3+ aluminum trihydride cation 2A1C2v
100 ScH3 Scandium trihydride 1A1'D3h
101 ScH3 Scandium trihydride 1A1C3v
102 GaH3 Gallium trihydride 1A1'D3h
103 BH4 borohydride 2B2C2v
104 BH4- borohydride anion 1A1Td
105 AlH4- Aluminum tetrahydride anion 1A1Td
106 C Carbon atom 3P0Kh
107 C Carbon atom 3P1Kh
108 C- Carbon atom anion 4SKh
109 C- Carbon atom anion 2DKh
110 C+ Carbon atom cation 2PKh
111 Si Silicon atom 3PKh
112 Si Silicon atom 1SKh
113 Si- Silicon atom anion 4SKh
114 Si+ Silicon atom cation 2PKh
115 Ti Titanium atom 3FKh
116 Ge Germanium atom 3PKh
117 Ge- Germanium anion 4SKh
118 Ge+ Germanium cation 2PKh
119 CH Methylidyne 2Π1/2C∞v
120 CH Methylidyne 4Σ-C∞v
121 CH- methylidyne anion 3ΣC∞v
122 CH+ Methylidyne cation 1ΣC∞v
123 SiH Silylidyne 2ΠC∞v
124 SiH- silicon monohydride anion 3ΣC∞v
125 SiH+ silicon monohydride cation 1ΣC∞v
126 GeH germylidene 2ΠC∞v
127 GeH+ Germaniun monohyrdide cation 1ΣC∞v
128 CH2 Methylene 3B1C2v
129 CH2 Methylene 3ΣGD∞h
130 CH2 Methylene 1A1C2v
131 CH2+ methylene cation 2A1C2v
132 CH2+ methylene cation 2ΠD∞h
133 SiH2 silicon dihydride 1A1C2v
134 SiH2 silicon dihydride 3B1C2v
135 SiH2- silicon dihydride anion 2B1C2v
136 SiH2+ silicon dihydride cation 2A1C2v
137 GeH2 germylene 1A1C2v
138 GeH2- germylene anion 2B1C2v
139 CH3 Methyl radical 2A1D3h
140 CH3- methyl anion 1A1C3v
141 CH3+ methyl cation 1A1'D3h
142 SiH3 Silyl radical 2A1C3v
143 SiH3- Silyl anion 1A1C3v
144 SiH3+ Silyl cation 1A1'D3h
145 GeH3 Germyl radical 2A1C3v
146 GeH3+ germyl cation 1A1'D3h
147 CD4 methane-d4 1A1Td
148 CH2D2 methane-d2 1A1C2v
149 CH3D methane-d 1A1C3v
150 CH4- Methane anion 2A1Td
151 CH4- Methane anion 2A1C3v
152 CHD3 methane-d3 1A1C3v
153 SiH4 Silane 1A1Td
154 GeH4 Germane 1A1Td
155 N Nitrogen atom 4SKh
156 N- Nitrogen atom anion 3SKh
157 N+ Nitrogen atom cation 3PKh
158 P Phosphorus atom 4SKh
159 P- Phosphorus atom anion 3PKh
160 P+ Phosphorus atom cation 3PKh
161 V Vanadium atom 4FKh
162 V+ Vanadium atom cation 5DKh
163 As- Arsenic anion 3PKh
164 As+ Arsenic cation 3PKh
165 NH Imidogen 3Σ-C∞v
166 NH Imidogen 1Σ+C∞v
167 NH- Imidogen anion 2ΠC∞v
168 NH+ imidogen cation 2ΠC∞v
169 PH phosphorus monohydride 3Σ-C∞v
170 PH phosphorus monohydride 1ΔC∞v
171 PH- phosphorus monohydride anion 2ΠC∞v
172 PH+ phosphorus monohydride cation 2ΠC∞v
173 AsH Arsenic monohydride 3ΣC∞v
174 AsH Arsenic monohydride 1ΣC∞v
175 AsH+ Arsenic monohydride cation 2ΠC∞v
176 ND2 Amidogen-d2 2B1C2v
177 NH2 Amino radical 2B1C2v
178 NH2- amino anion 1A1C2v
179 NH2+ Amino cation 3B1C2v
180 NH2+ Amino cation 1A1C2v
181 PH2 Phosphino radical 2B1C2v
182 PH2- Phosphino anion 1A1C2v
183 PH2+ Phosphino cation 1A1C2v
184 AsH2 Arsenic dihydride 2A1C2v
185 AsH2+ Arsenic dihydride cation 1A1C2v
186 ND3 Ammonia-d3 1A1C3v
187 NH3 Ammonia 1A1C3v
188 NH3- Ammonia anion 2A1C3v
189 NH3+ ammonia cation 2A2"D3h
190 PH3 Phosphine 1A1C3v
191 PH3+ Phosphine cation 2A1C3v
192 AsH3 Arsine 1A1C3v
193 NH4+ ammonium cation 1A1Td
194 PH4+ phosphonium cation   
195 O Oxygen atom 3SKh
196 O- Oxygen atom anion 2PKh
197 O+ Oxygen atom cation 4SKh
198 S Sulfur atom 3PKh
199 S- Sulfur atom anion 2PKh
200 S+ Sulfur atom cation 4SKh
201 Se Selenium atom 3PKh
202 Se- Selenium atom anion 2PKh
203 Se+ Selenium atom cation 4SKh
204 DO Hydroxyl-d 2ΠC∞v
205 OH Hydroxyl radical 2ΠC∞v
206 OH- hydroxide anion 1ΣC∞v
207 OH+ hydoxyl cation 3ΣC∞v
208 OH+ hydoxyl cation 1ΣC∞v
209 DS Mercapto-d 2ΠC∞v
210 HS Mercapto radical 2ΠC∞v
211 HS- mercapto anion 1ΣC∞v
212 HS+ sulfur monohydride cation 3ΣC∞v
213 CrH Chromium hydride 6ΣC∞v
214 CrH+ Chromium hydride cation 5ΣC∞v
215 HSe Selenium monohydride 2ΠC∞v
216 HSe- selenium monohydride anion 1ΣC∞v
217 HSe+ selenium monohydride cation 3ΣC∞v
218 HSe+ selenium monohydride cation 1ΣC∞v
219 D2O Deuterium oxide 1A1C2v
220 H2O Water 1A1C2v
221 HDO Water-d1 1A1C2v
222 D2S Hydrogen sulfide-d2 1A1C2v
223 H2S Hydrogen sulfide 1A1C2v
224 H2S- Hydrogen sulfide anion 2A'Cs
225 H2S+ Hydrogen sulfide cation 2B1C2v
226 H2Se Hydrogen selenide 1A1C2v
227 H2Se+ Hydrogen selenide cation 2B1C2v
228 H3O+ hydronium cation 1A1C3v
229 H3S+ Sulfonium cation 1A1C3v
230 H3Se+ Hydrogen Selenide, protonated 1A1C3v
231 F Fluorine atom 2PKh
232 F- Fluorine atom anion 1SKh
233 F+ Fluorine atom cation 3SKh
234 F+ Fluorine atom cation 1DKh
235 Cl Chlorine atom 2PKh
236 Cl- Chlorine atom anion 1SKh
237 Cl+ Chlorine atom cation 3PKh
238 Cl+ Chlorine atom cation 1DKh
239 Br Bromine atom 2PKh
240 Br- Bromine atom anion 1SKh
241 Br+ Bromine atom cation 3PKh
242 DF Hydrofluoric acid-d 1ΣC∞v
243 HF Hydrogen fluoride 1ΣC∞v
244 HF- hydrogen fluoride anion 2ΣC∞v
245 HF+ hydrogen fluoride cation 2ΠC∞v
246 DCl Hydrochloric acid-d 1ΣC∞v
247 HCl Hydrogen chloride 1ΣC∞v
248 HCl- hydrogen chloride anion 2ΣC∞v
249 HCl+ hydrogen chloride cation 2ΠC∞v
250 HBr hydrogen bromide 1ΣC∞v
251 HBr- hydrogen bromide anion 2ΣC∞v
252 HBr+ hydrogen bromide cation 2ΠC∞v
253 H2F+ dihydrogen fluoride cation 1A1C2v
254 H2Cl+ dihydrogen monochloride cation 1A1C2v
255 H2Br+ protonated hydrogen bromide 2A1C2v
256 Ne Neon atom 1SKh
257 Ne- Neon atom anion 2SKh
258 Ne+ Neon atom cation 2PKh
259 Ar Argon atom 1SKh
260 Ar- Argon atom anion 2SKh
261 Ar+ Argon atom cation 2PKh
262 Kr Krypton atom 1SKh
263 Kr+ Krypton cation 2PKh
264 NeH neon hydrogen 2ΣC∞v
265 NeH+ neon hydrogen cation 1ΣC∞v
266 ArH+ Argon hydride cation 1ΣC∞v
267 KrH+ Protonated Krypton 1ΣC∞v
268 H2Ar H2 Ar dimer 1ΣC∞v
269 Li2 Lithium diatomic 1ΣgD∞v
270 Li2- lithium diatomic anion 2ΣuD∞h
271 NaLi lithium sodium 1ΣC∞v
272 NaLi- lithium sodium anion 2ΣC∞v
273 NaLi+ lithium sodium cation 2ΣC∞v
274 LiK Lithium Potassium 1ΣC∞v
275 Na2 Sodium diatomic 1ΣgD∞h
276 Na2- sodium diatomic anion 2ΣuD∞h
277 Na2+ sodium diatomic cation 2ΣgD∞h
278 NaK Sodium Potassium 1ΣC∞v
279 NaK+ Sodium Potassium diatomic cation 1
280 K2 Potassium diatomic 1ΣgD∞h
281 LiBe Lithium Beryllium 2ΣC∞v
282 LiMg Lithium magnesium 2ΣC∞v
283 NaBe Sodium Beryllium 2ΣC∞v
284 NaMg Sodium Magnesium 2ΣC∞v
285 Be2 Beryllium diatomic 1ΣgD∞h
286 Be2 Beryllium diatomic 3ΠgD∞h
287 Be2- Beryllium diatomic anion 2ΠuD∞h
288 Be2+ Beryllium diatomic cation 2ΣuD∞h
289 BeMg Beryllium Magnesium 1ΣC∞v
290 Mg2 Magnesium diatomic 1ΣgD∞h
291 Mg2- magnesium diatomic anion 2ΠUD∞h
292 Mg2+ magnesium diatomic cation 2ΣuD∞h
293 Ca2 Calcium diatomic 1ΣGD∞h
294 LiB Lithium boride 3ΠC∞v
295 NaAl Sodium aluminum 1ΣC∞v
296 BeB Beryllium monoboride 2ΠC∞v
297 B2 Boron diatomic 3ΣgD∞h
298 B2 Boron diatomic 1ΣgD∞h
299 B2 Boron diatomic 5ΣuD∞h
300 B2+ Boron diatomic cation 2ΠD∞h
301 BAl Boron Aluminum 3ΣC∞v
302 Al2 Aluminum diatomic 3ΣgD∞h
303 Al2 Aluminum diatomic 1ΣgD∞h
304 Al2- aluminum diatomic anion 4ΣgD∞h
305 Al2+ aluminum diatomic cation 2ΣgD∞h
306 BGa Boron Gallium 3ΣC∞v
307 AlGa Aluminum Gallium 3ΣC∞v
308 AlGa Aluminum Gallium 1ΣC∞v
309 Ga2 Gallium diatomic 3Piu 
310 LiBH4 Lithium borohydride 1A1C3v
311 B2H4 Diborane(4) D2d 1A1D2d
312 HBHHBH Diborane(4) C2V 1A1C2v
313 B2H6 Diborane 1AgD2h
314 Al2H6 dialane 1AGD2h
315 Ga2H6 digallane 1AGD2h
316 LiC Lithium Carbide 4ΣC∞v
317 BeC Beryllium Carbide 3Σ-C∞v
318 BeC Beryllium Carbide   
319 BC boron monocarbide 4Σ-C∞v
320 BC- boron monocarbide anion 3ΠuC∞v
321 BC- boron monocarbide anion 1Σg+C∞v
322 BC+ boron monocarbide cation 3ΣC∞v
323 BC+ boron monocarbide cation 1ΣC∞v
324 AlC Aluminum carbide 4ΣC∞v
325 BSi Boron silicide 4ΣC∞v
326 BSi Boron silicide 2ΣC∞v
327 C2 Carbon diatomic 1Σg+D∞h
328 C2 Carbon diatomic 3ΠuD∞h
329 C2- carbon diatomic anion 2ΣgD∞h
330 C2+ carbon diatomic cation 4ΣgD∞h
331 SiC silicon monocarbide 3ΣC∞v
332 SiC silicon monocarbide 1ΣC∞v
333 SiC- silicon monocarbide anion 2ΣgC∞v
334 SiC+ silicon monocarbide cation 2ΠC∞v
335 Si2 Silicon diatomic 3ΣgD∞h
336 Si2 Silicon diatomic 1ΣgD∞h
337 Si2- silcon diatomic anion 2ΣgD∞h
338 Si2+ silcon diatomic cation 2ΠD∞h
339 GeC Germanium monocarbide 1ΣC∞v
340 GeC Germanium monocarbide   
341 Ge2 Germanium diatomic 3ΣgD∞h
342 C2H Ethynyl radical 2ΣC∞v
343 C2H Ethynyl radical   
344 C2H- Ethynyl anion 1ΣC∞v
345 C2H+ Ethynyl cation 3ΠC∞v
346 C2H+ Ethynyl cation 1ΣC∞v
347 ZnCH2 Zinc methylene 3B1C2v
348 ZnCH2 Zinc methylene 1A1C2v
349 ZnCH2 Zinc methylene 1A'Cs
350 C2H2+ acetylene cation 2ΠuD∞h
351 CCH2 vinylidene 1A1C2v
352 CCH2 vinylidene 3B2C2v
353 CH3Li methyl lithium 1A1C3v
354 ZnCH3 Zinc monomethyl 2A1C3v
355 CH2BH methyleneborane 1A1C2v
356 C2H3 vinyl 2A'Cs
357 C2H3- vinyl anion 1A'Cs
358 C2H3+ vinyl cation 1A1C2V bridging H
359 C2H4- Ethylene anion 2AgC2h
360 C2H4+ Ethylene cation 2B3D2
361 CH3CH methylmethylene 3A"Cs
362 CH2SiH2 silaethylene 1A1C2v
363 CH3BH2 methylborane 1A'Cs
364 C2H5 Ethyl radical 2A'Cs
365 C2H5- Ethyl anion 1A'Cs
366 C2H5+ Ethyl cation 1A1C2v
367 C2H6 Ethane 1A1gD3d
368 C2H6 Ethane 1A1'D3h
369 C2H6+ ethane cation 2BgC2h
370 C2H6+ ethane cation 2AgCi
371 CH3SiH3 methyl silane 1A1C3
372 Si2H6 disilane 1EuD3d
373 GeH3CH3 methyl germane 1A1C3v
374 C2H7+ Ethane, protonated 1AC2
375 LiN Lithium Nitride 3ΣC∞v
376 LiN Lithium Nitride 1ΣC∞v
377 LiN+ Lithium Nitride cation 4ΣC∞v
378 BeN Beryllium mononitride 4ΣC∞v
379 BeN Beryllium mononitride 2ΠC∞v
380 BeN- Beryllium mononitride anion 1ΣC∞v
381 BeN+ Beryllium mononitride cation 3ΣC∞v
382 BeN+ Beryllium mononitride cation 1ΣC∞v
383 AlN- aluminum mononitride anion 2ΣC∞v
384 AlN+ aluminum mononitride cation 2ΠC∞v
385 BP Boron monophosphide 3ΠC∞v
386 BP Boron monophosphide 1ΣC∞v
387 AlP Aluminum monophosphide 3ΣC∞v
388 AlP Aluminum monophosphide 3ΠC∞v
389 AlP Aluminum monophosphide 1ΣC∞v
390 GaN Gallium mononitride 3ΠC∞v
391 GaN Gallium mononitride 1ΣC∞v
392 GaP Gallium monophosphide 3ΣC∞v
393 GaP Gallium monophosphide 1ΣC∞v
394 GaAs Gallium arsenide 3Π 
395 GaAs Gallium arsenide 1Σ 
396 BN boron nitride 3ΠC∞v
397 BN boron nitride 1ΣC∞v
398 AlN Aluminum nitride 3ΠiC∞v
399 AlN Aluminum nitride 1ΣC∞v
400 CN Cyano radical 2ΣC∞v
401 CN- cyanide anion 1ΣC∞v
402 CN+ Cyano cation 1ΣC∞v
403 CP Carbon monophosphide 2ΣC∞v
404 CP- carbon monophosphide anion 1ΣC∞v
405 CP+ carbon monophosphide cation 3ΣC∞v
406 CP+ carbon monophosphide cation 1ΣC∞v
407 SiN Silicon nitride 2ΣC∞v
408 SiN- silicon mononitride anion 1ΣC∞v
409 SiN+ silicon mononitride cation 3ΠC∞v
410 SiP Silicon monophosphide 2ΠC∞v
411 SiP- Silicon monophosphide anion 1ΣC∞v
412 SiP+ Silicon monophosphide cation 3ΣC∞v
413 SiP+ Silicon monophosphide cation 1ΣC∞v
414 N2 Nitrogen diatomic 1ΣgD∞h
415 N2- nitrogen diatomic anion 2ΠgD∞h
416 N2+ diatomic nitrogen cation 2ΣgD∞h
417 PN Phosphorus mononitride 1ΣC∞v
418 PN- phosphorus nitride anion 2ΠC∞v
419 PN+ phosphorus nitride cation 2ΠC∞v
420 P2 Phosphorus diatomic 1ΣgD∞h
421 P2- phosphorus diatomic anion 2ΠgD∞h
422 P2+ phosphorus diatomic cation 2ΠUD∞h
423 AsN Arsenic mononitride 1ΣC∞v
424 AsP Arsenic monophosphide 1ΣC∞v
425 As2 Arsenic diatomic 1ΣgD∞h
426 HNB hydrogen nitrogen boron 2ΣC∞v
427 HNC hydrogen isocyanide 1ΣC∞v
428 HCN Hydrogen cyanide 1ΣC∞v
429 HCN+ hydrogen cyanide cation 2ΠC∞v
430 HCP Phosphaethyne 1ΣC∞v
431 NNH Dinitrogen monohydride 2A'Cs
432 NNH+ Dinitrogen monohydride cation 1ΣC∞v
433 HPO Hydrogen phosphorus oxide 1A'Cs
434 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
435 HBNH Boranimine 1ΣC∞v
436 CNH2 Aminomethylidyne radical 2B2C2v
437 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
438 H2CN Dihydrogen cyanide radical 2B2C2v
439 H2CN+ hydrocyanonium cation 1A1C2v
440 HCNH methyleneazane 2A'CS cis
441 HCNH methyleneazane 2A'CS trans
442 HCNH+ N-protonated HCN 1ΣC∞v
443 N2H2 (E)-diazene 1AgC2h
444 N2H2 (Z)-Diazene 1A1C2v
445 N2H2+ trans-diazene cation 2AGC2h
446 CH2NH Methanimine 1A'Cs
447 CH2PH Phosphaethene 1A'Cs
448 CH2NH2+ methyleneamine cation 1A1C2v
449 N2H4+ hydrazine cation 2AGC2h
450 P2H4 Diphosphine 1AC2
451 CH3NH2+ methyl amine cation 2A'Cs
452 CH3PH2 Methyl phosphine 1A'Cs
453 N2H5+ protonated hydrazine 1A'Cs
454 BH3NH3 borane ammonia 1A1C3v
455 CH3NH3 methyl ammonium radical 2A1C3v
456 CH3NH3+ protonated methylamine 1A1C3v
457 CH3PH3+ methyl phosphine, protonated 1A1C3v
458 NH3NH3 Ammonia Dimer 1AgC2h
459 NH3NH3 Ammonia Dimer 1A'Cs
460 LiO lithium oxide 2ΣC∞v
461 LiO- lithium oxide anion 1ΣC∞v
462 LiO- lithium oxide anion 3ΣC∞v
463 LiO+ lithium oxide cation 3ΣC∞v
464 LiO+ lithium oxide cation 1ΣC∞v
465 LiS Lithium monosulfide 2ΠC∞v
466 LiS+ Lithium sulfide cation 3ΣC∞v
467 NaO sodium monoxide 2ΣC∞v
468 NaO+ sodium oxide cation 3ΣC∞v
469 KO Potassium monoxide 2ΣC∞v
470 KO+ Potassium monoxide cation 3ΣC∞v
471 NaS Sodium sulfide 2ΠC∞v
472 CuO Copper Monoxide 2ΠC∞v
473 BeO beryllium oxide 1ΣC∞v
474 BeO- Beryllium monoxide anion 2ΣC∞v
475 BeO+ Beryllium monoxide cation 2ΠC∞v
476 BeS beryllium sulfide 1ΣC∞v
477 MgO magnesium oxide 1Σ+C∞v
478 MgO- magnesium oxide anion 2ΣC∞v
479 MgO+ magnesium oxide cation 2ΠC∞v
480 CaO Calcium monoxide 1ΣC∞v
481 MgS magnesium sulfide 1ΣC∞v
482 MgS- magnesium sulfide anion 2ΣC∞v
483 MgS+ magnesium sulfide cation 2ΠC∞v
484 CaS Calcium sulfide 1ΣC∞v
485 ZnO zinc monoxide 1ΣC∞v
486 ZnS Zinc sulfide 1Σ+C∞v
487 BeS- Beryllium monosulfide anion 2ΣC∞v
488 BeS+ Beryllium monosulfide cation 2ΠC∞v
489 BO boron monoxide 2ΣC∞v
490 BO- boron monoxide anion 1ΣC∞v
491 AlO Aluminum monoxide 2ΣC∞v
492 AlO- Aluminum monoxide anion 1ΣC∞v
493 AlO+ aluminum monoxide cation 1ΣC∞v
494 BS boron sulfide 2ΣC∞v
495 BS- boron monosulfide anion 1ΣC∞v
496 BS+ boron monosulfide cation 1ΣC∞v
497 AlS Aluminum sulfide 2ΣC∞v
498 AlS- aluminum monosulfide anion 1ΣC∞v
499 AlS+ aluminum monosulfide cation 1ΣC∞v
500 ScO Scandium monoxide 2ΣC∞v
501 GaO Gallium monoxide 2ΣC∞v
502 CO Carbon monoxide 1ΣC∞v
503 CO Carbon monoxide 3ΠC∞v
504 CO- carbon monoxide anion 2ΠC∞v
505 CO+ carbon monoxide cation 2ΣC∞v
506 CS carbon monosulfide 1ΣC∞v
507 CS- carbon monosulfide anion 2ΠC∞v
508 CS+ carbon monosulfide cation 2ΣC∞v
509 SiO Silicon monoxide 1ΣC∞v
510 SiO- silicon monoxide anion 2ΠC∞v
511 SiO+ silicon monoxide cation 2ΣC∞v
512 SiS silicon monosulfide 1ΣC∞v
513 SiS- silicon monosulfide anion 2ΠC∞v
514 SiS+ silicon monosulfide cation 2ΣC∞v
515 TiO Titanium monoxide 3ΔC∞v
516 CSe Carbon monoselenide 1ΣC∞v
517 CSe- Carbon monoselenide anion 2ΠC∞v
518 CSe+ Carbon monoselenide cation 2ΣC∞v
519 GeO Germanium monoxide 1ΣC∞v
520 GeO+ Germanium monoxide cation 2ΣC∞v
521 GeS Germanium monosulfide 1ΣC∞v
522 NO Nitric oxide 2ΠC∞v
523 NO- nitric oxide anion 3ΣC∞v
524 NO- nitric oxide anion 1ΔC∞v
525 NO+ nitric oxide cation 1ΣC∞v
526 NS Mononitrogen monosulfide 2ΠC∞v
527 NS- nitrogen sulfide anion 3ΣC∞v
528 NS- nitrogen sulfide anion 1ΣC∞v
529 NS+ nitrogen sulfide cation 1ΣC∞v
530 PO Phosphorus monoxide 2ΠC∞v
531 PO- phosphorus monoxide anion 3ΣC∞v
532 PO+ phosphorus monoxide cation 1ΣC∞v
533 PS phosphorus sulfide 2ΣC∞v
534 PS- phosphorus monosulfide anion 3ΣC∞v
535 PS- phosphorus monosulfide anion 1ΣC∞v
536 PS+ phosphorus monosulfide cation 1ΣC∞v
537 VO Vanadium monoxide 4Σ- 
538 AsO Arsenic monoxide 2ΠC∞v
539 NSe Nitrogen monoselenide 2ΠC∞v
540 AsS Arsenic monosulfide 2ΠC∞v
541 PSe Phosphorus monoselenide 2ΠC∞v
542 AsSe Arsenic monoselenide 2ΠC∞v
543 O2 Oxygen diatomic 3ΣgD∞h
544 O2 Oxygen diatomic 1ΔgD∞h
545 O2- oxygen diatomic anion 2ΠD∞h
546 O2+ diatomic oxygen cation 2ΠgD∞h
547 SO Sulfur monoxide 3ΣC∞v
548 SO Sulfur monoxide 1ΣC∞v
549 SO- sulfur monoxide anion 2ΠC∞v
550 SO+ sulfur monoxide cation 2ΠC∞v
551 S2 Sulfur diatomic 3ΣgD∞h
552 S2 Sulfur diatomic 1ΣD∞h
553 S2- sulfur diatomic anion 2ΠD∞h
554 S2+ sulfur diatomic cation 2ΠD∞h
555 SeO Selenium monoxide 3ΣC∞v
556 SeO Selenium monoxide 1?C∞v
557 SeO- selenium monoxide anion 2ΠC∞v
558 SeS Selenium monosulfide 3ΣC∞v
559 SeS- selenium monosulfide anion 2ΠC∞v
560 SeS+ selenium monosulfide cation 2ΠC∞v
561 Se2 Selenium diatomic 3ΣgD∞h
562 Se2 Selenium diatomic 1Σg+D∞h
563 Se2- selenium diatomic anion 2ΠD∞h
564 Se2+ selenium diatomic cation 2ΠgD∞h
565 LiOH lithium hydroxide 1ΣC∞v
566 NaOH sodium hydroxide 1ΣC∞v
567 KOH Potassium hydroxide 1ΣC∞v
568 BeOH beryllium monohydroxide 2A'Cs
569 BeOH beryllium monohydroxide 2ΣC∞v
570 MgOH magnesium hydroxide 2A'Cs
571 HBO Boron hydride oxide 1ΣC∞v
572 HBS hydrogen boron sulfide 1ΣC∞v
573 COH+ Carbon Monoxide, protonated 1ΣC∞v
574 HCO Formyl radical 2A'Cs
575 HCO- formyl anion 1A'Cs
576 HCO+ Formyl cation 1ΣC∞v
577 HCS Thioformyl radical 2A'Cs
578 HCS- Thioformyl anion 1A'Cs
579 HCS+ Thioformyl cation 1ΣC∞v
580 HNO Nitrosyl hydride 1A'Cs
581 HNO+ Nitrosyl hydride cation 2A'Cs
582 NOH Hydroxyimidogen 3A"Cs
583 NOH+ O-protonated nitric oxide 2A'Cs
584 HNS Sulfur imide 1A'Cs
585 HO2 Hydroperoxy radical 2A"Cs
586 HO2- Hydroperoxy anion 1A'Cs
587 HO2+ Hydroperoxy cation 3A"Cs
588 HO2+ Hydroperoxy cation 1A'Cs
589 HS2 Thiosulfeno radical 2A"Cs
590 H2CO Formaldehyde 1A1C2v
591 H2CO- formaldehyde anion 2A'Cs
592 H2CO- formaldehyde anion   
593 H2CO+ formaldehyde cation 2B2C2v
594 HOCH hydroxycarbene 1A'CS trans
595 HOCH hydroxycarbene 1A'CS cis
596 H2CS Thioformaldehyde 1A1C2v
597 H2CS- thioformaldehyde anion   
598 H2CS- thioformaldehyde anion   
599 H2CS+ thioformaldehyde cation 2B2C2v
600 H2NO nitroxide 2B1C2v
601 H2NO nitroxide 2A'Cs
602 H2O2 Hydrogen peroxide 1AC2
603 H2O2 Hydrogen peroxide 1AgC2h
604 H2O2+ Hydrogen peroxide cation 2BgC2h
605 H2O2+ Hydrogen peroxide cation 2A1C2v
606 H2S2 Disulfane 1AC2
607 H2S2+ hydrogen disulfide cation 2BgC2h
608 CH2OH Hydroxymethyl radical 2AC1
609 CH2OH+ hydroxymethyl cation 1A'Cs
610 CH3O Methoxy radical 2A'C1
611 CH3O- methoxy anion 1A1C3v
612 CH3O+ Methoxy cation 3A1C3v
613 CH3S thiomethoxy 2A'C3v
614 H2CSH+ Thioformaldehyde, protonated 1A'Cs
615 NH2OH hydroxylamine 1A'Cs
616 NH3O Ammonia Oxide 1A1C3v
617 H2POH Phosphinous acid 1A1'CS trans
618 H2POH Phosphinous acid 1A1'CS cis
619 H3PO Phosphine oxide 1A1C3v
620 H3O2+ hydrogen peroxide, protonated 1A'Cs
621 CH3OH Methyl alcohol 1A'Cs
622 CH3OH- Methyl alcohol anion 2A'CS eclipsed
623 CH3OH+ Methyl alcohol cation 2A"Cs
624 CH3OH+ Methyl alcohol cation 2AC1
625 CH3SH Methanethiol 1A'Cs
626 CH3SH+ Methanethiol cation 2A"Cs
627 H2OH2O water dimer 1A'Cs
628 CH3OH2+ Methanol, protonated 1A'Cs
629 CH3SH2+ protonated methylsulfide 1A'Cs
630 H5O2+ Dihydroxonium ion 1AC2
631 LiF lithium fluoride 1ΣC∞v
632 LiCl lithium chloride 1ΣC∞v
633 LiCl- lithium chloride anion 2ΣC∞v
634 LiCl+ lithium chloride cation 2ΠC∞v
635 NaF sodium fluoride 1ΣC∞v
636 NaF- sodium fluoride anion 2ΣC∞v
637 NaF+ sodium fluoride cation 2ΣC∞v
638 KF Potassium Fluoride 1ΣC∞v
639 NaCl Sodium Chloride 1ΣC∞v
640 NaCl- sodium chloride anion 2ΣC∞v
641 NaCl+ sodium chloride cation 2ΠC∞v
642 KCl Potassium Chloride 1ΣC∞v
643 CuF Copper monofluoride 1ΣC∞v
644 LiBr Lithium Bromide 1ΣC∞v
645 LiBr- lithium bromide anion 2ΣC∞v
646 LiBr+ lithium bromide cation 2ΠC∞v
647 CuCl Copper monochloride 1ΣC∞v
648 NaBr Sodium Bromide 1ΣC∞v
649 NaBr- sodium bromide anion 2ΣC∞v
650 KBr Potassium Bromide 1ΣC∞v
651 LiF- lithium fluoride anion 2ΣC∞v
652 LiF+ lithium fluoride cation 2ΠC∞v
653 BeF Beryllium monofluoride 2ΣC∞v
654 BeF- Beryllium monofluoride anion 1ΣC∞v
655 BeF+ Beryllium monofluoride cation 1ΣC∞v
656 BeCl beryllium monochloride 2ΣC∞v
657 MgF Magnesium monofluoride 2ΣC∞v
658 MgF- magnesium fluoride anion 1ΣC∞v
659 MgF+ magnesium fluoride cation 1ΣC∞v
660 CaF Calcium monofluoride 2ΣC∞v
661 MgCl magnesium monochloride 2ΣC∞v
662 MgCl- magnesium monochloride anion 1ΣC∞v
663 MgCl+ magnesium monochloride cation 1ΣC∞v
664 CaCl calcium monochloride 2ΣC∞v
665 TiCl Titanium Monochloride 4ΣC∞v
666 ZnF Zinc monofluoride 2ΣC∞v
667 ZnCl Zinc monochloride 2ΣC∞v
668 BeCl- beryllium monochloride anion 1ΣC∞v
669 BeCl+ beryllium monochloride cation 1ΣC∞v
670 BF Boron monofluoride 1ΣC∞v
671 AlF Aluminum monofluoride 1Σ+C∞v
672 AlF- Aluminum monofluoride anion 2ΠC∞v
673 AlF+ Aluminum monofluoride cation 2ΣC∞v
674 BCl boron monochloride 1ΣC∞v
675 BCl- boron monochloride anion 2ΠC∞v
676 BCl+ boron monochloride cation 2ΣC∞v
677 AlCl Aluminum monochloride 1ΣC∞v
678 AlCl- aluminum monochloride anion 2ΠC∞v
679 AlCl+ aluminum monochloride cation 2ΣC∞v
680 ScF Scandium monofluoride 1ΣC∞v
681 BBr Boron monobromide 1ΣC∞v
682 GaF Gallium monofluoride 1ΣC∞v
683 GaF+ Gallium monofluoride cation 2ΣC∞v
684 GaCl Gallium monochloride 1ΣGC∞v
685 GaCl+ Gallium monochloride cation 2ΣC∞v
686 CF Fluoromethylidyne 2ΠC∞v
687 CF- carbon monofluoride anion 3ΣC∞v
688 CF- carbon monofluoride anion 1ΣC∞v
689 CCl carbon monochloride 2ΠC∞v
690 CCl- carbon monochloride anion 3ΣC∞v
691 CCl+ carbon monochloride cation 1ΣC∞v
692 SiF silicon monofluoride 2ΠC∞v
693 SiF- silicon monofluoride anion 3ΣC∞v
694 SiF+ silicon monofluoride cation 1ΣC∞v
695 SiCl Clorosilylidyne 2ΠC∞v
696 SiCl- silicon monochloride anion 3ΣC∞v
697 SiCl+ silicon monochloride cation 1ΣC∞v
698 CBr Carbon monobromide 2ΠC∞v
699 GeF+ Germanium monofluoride cation 1ΣC∞v
700 GeCl Germanium monochloride 2ΠC∞v
701 SiBr Silicon monobromide 2ΠC∞v
702 NF nitrogen fluoride 3ΣC∞v
703 NF nitrogen fluoride 1ΣC∞v
704 NCl nitrogen monochloride 3ΣC∞v
705 NCl nitrogen monochloride 1ΣC∞v
706 NCl- nitrogen monochloride anion 2ΠC∞v
707 NCl+ nitrogen monochloride cation 2ΠC∞v
708 PF phosphorus monofluoride 3ΣC∞v
709 PF phosphorus monofluoride 1ΔC∞v
710 PF- phosphorus monofluoride anion 2ΠC∞v
711 PF+ phosphorus monofluoride cation 2ΠC∞v
712 PCl phosphorus chloride 3ΣC∞v
713 PCl phosphorus chloride 1ΣC∞v
714 PCl- phosphorus monochloride anion 2ΠC∞v
715 PCl+ phosphorus monochloride cation 2ΠC∞v
716 AsF Arsenic monofluoride 3ΣC∞v
717 AsF Arsenic monofluoride 1ΔC∞v
718 NBr nitrogen monobromide 3Σ-C∞v
719 AsCl Arsenic monochloride 3ΣC∞v
720 FO Oxygen monofluoride 2ΠC∞v
721 ClO Monochlorine monoxide 2ΠC∞v
722 ClO- chlorine monoxide anion 1ΣC∞v
723 ClO+ chlorine monoxide cation 3ΣC∞v
724 ClO+ chlorine monoxide cation 1ΣC∞v
725 SF Monosulfur monofluoride 2ΠC∞v
726 SF- sulfur monofluoride anion 1ΣC∞v
727 SF+ sulfur monofluoride cation 3ΣC∞v
728 SF+ sulfur monofluoride cation 1ΣC∞v
729 SCl sulfur monochloride 2ΠC∞v
730 SCl- sulfur monochloride anion 1ΣC∞v
731 SCl+ sulfur monochloride cation 3ΣgC∞v
732 SCl+ sulfur monochloride cation 1ΣC∞v
733 BrO Bromine monoxide 2ΠC∞v
734 BrO- Bromine monoxide anion 1ΣC∞v
735 SeF Selenium monofluoride 2ΠC∞v
736 SeCl Selenium monochloride 2ΠC∞v
737 BrCl Bromine monochloride 1ΣC∞v
738 F2 Fluorine diatomic 1ΣgD∞h
739 F2- flourine diatomic anion 2ΣuD∞h
740 F2+ flourine diatomic cation 2ΠgD∞h
741 ClF Chlorine monofluoride 1Σ+C∞v
742 ClF+ clorine monofluoride cation 2ΠC∞v
743 Cl2 Chlorine diatomic 1ΣgD∞h
744 Cl2- chlorine diatomic anion 2ΣuD∞h
745 Cl2+ chlorine diatomic cation 2ΠgD∞h
746 BrF Bromine monofluoride 1ΣC∞v
747 BrF- bromine fluoride anion 2ΣC∞v
748 BrF+ bromine fluoride cation 2ΠC∞v
749 BrCl- bromine chloride anion 2ΣC∞v
750 BrCl+ bromine chloride cation 2ΠC∞v
751 Br2 Bromine diatomic 1ΣgD∞h
752 Br2- bromine diatomic anion 2ΣuD∞h
753 Br2+ bromine diatomic cation 2ΠgD∞h
754 HCF Fluoromethylene 1A'Cs
755 HCCl Chloromethylene 1A'Cs
756 HCCl Chloromethylene 3A"Cs
757 CHBr bromomethylene 1A'Cs
758 CHBr bromomethylene 3A"Cs
759 HOF Hypofluorous acid 1A'Cs
760 DOCl Hypochlorous acid-d 1A'Cs
761 HOCl hypochlorous acid 1A'Cs
762 HOBr Hypobromous acid 1A'Cs
763 HOBr+ Hypobromous acid cation 2A"Cs
764 F2H+ Fluorine, protonated 1A'Cs
765 FHF- Hydrogen difluoride anion 1ΣgD∞h
766 Cl2H+ Chlorine, protonated 1A'Cs
767 CH2Br bromomethyl radical 2A'Cs
768 CH2F fluoromethyl radical 2ACs
769 CH2Cl chloromethyl radical 2A'Cs
770 CH2Cl chloromethyl radical 2B1C2v
771 NH2F monofluoroamine 1A'Cs
772 CD3F methylfluoride-d3 1A1C3v
773 CH3F Methyl fluoride 1A1C3v
774 CD3Cl methyl chloride d3 1A1C3v
775 CH3Cl Methyl chloride 1A1C3v
776 SiH3F monofluorosilane 1A1C3v
777 SiH3Cl chlorosilane 1A1C1
778 CH3Br methyl bromide 1A1C3v
779 SiH3Br bromosilane 1A1C3v
780 Ne2 Neon diatomic 1ΣgD∞h
781 Ne2+ Neon diatomic cation 2ΣuD∞h
782 Ar2 Argon diatomic 1SgD∞h
783 Ar2+ Argon diatomic cation 2ΣuD∞h
784 Li3 Lithium trimer 2B2C2v
785 Li3+ Lithium trimer cation 1A1'D3h
786 C3 carbon trimer 1ΣgD∞h
787 C3 carbon trimer 1A1C2v
788 C3+ carbon trimer cation 2ΣuD∞h
789 C3H3 cyclopropenyl radical 2A'Cs
790 C3H3 Propargyl radical 2B1Cs
791 C3H3- Propargyl anion 1A'Cs
792 C3H3+ cyclopropenyl cation 1A1D3h
793 C3H3+ Propargyl cation 1A1C2v
794 CH2CCH2 allene 1A1D2d
795 CH3CCH propyne 1A'C3v
796 C3H5 Allyl radical 2A2C2v
797 C3H5+ Allyl cation 1A1C2v
798 CH3CHCH 1-propenyl radical 2A'Cs
799 Zn(CH3)2 dimethyl zinc 1A1'D3h
800 C3H7 n-Propyl radical 2A"C1
801 C3H7+ cyclopropane, protonated   
802 CH3CHCH3 Isopropyl radical 2AC2
803 CH3CHCH3+ Isopropyl cation 1AC2
804 C3H8 Propane 1A1C2v
805 SiH2(CH3)2 dimethylsilane 1A1C2v
806 LiCN lithium cyanide 1ΣC*V LiCN
807 LiCN lithium cyanide 1A'Cs
808 LiCN lithium cyanide 1ΣC*V LiNC
809 NaCN Sodium Cyanide 1ΣC∞v
810 NaCN Sodium Cyanide 1ACs
811 NaCN Sodium Cyanide 1ΣC∞v
812 KCN Potassium cyanide 1ΣC∞v
813 KCN Potassium cyanide 1ΣC∞v
814 KCN Potassium cyanide 1A'Cs
815 ZnCN Zinc monocyanide 2ΣC∞v
816 ZnNC Zinc isocyanide 2ΣC∞v
817 CN2 3H-Diazirin-3-ylidene 1A1C2v
818 NCN Cyanoimidogen 3ΣgD∞h
819 NCN Cyanoimidogen 1ΣgD∞h
820 N3 azide radical 2ΠgD∞h
821 N3+ azide cation 3ΣgD∞h
822 N3+ azide cation 3ΣC∞v
823 HCCN cyanomethylene 3A"Cs
824 HCCN cyanomethylene 3ΣC∞v
825 HCCN cyanomethylene   
826 HN3 hydrogen azide 1A'Cs
827 HNCNH diiminomethane 1AC2
828 NH2CN cyanamide 1A'Cs
829 NH2CN cyanamide 1A1C2v
830 CH3CN Acetonitrile 1A1C3v
831 CH3NC methyl isocyanide 1A1C3v
832 CHNCH2 2H-Azirine   
833 CHNHCH 1H-Azirine   
834 H2CCNH Ethenimine   
835 H2CNCH methyleneaminomethylene   
836 HCCNH2 Ethynamine   
837 HNCNH2+ diiminomethane, protonated 1A'Cs
838 NCNH3+ Cyanamide, protonated 1A1C3v
839 CH2CHNH vinylazine 2A"CS cis
840 CH2CHNH vinylazine 2A"CS trans
841 CH3CHN methylmethaniminyl radical 2A'Cs
842 CH2CHNH2 aminoethene 1AC1
843 CH2NCH3 N-methylmethanimine 1A'Cs
844 CH3CHNH ethanimine 1A'CS NH up
845 CH3CHNH ethanimine 1A'CS NH down
846 C2H5NH+ Protonated Aziridine 1A1C2v
847 C2H6N+ aziridine, protonated 1A1C2v
848 NH2CH2NH2 diaminomethane 1A1C2v
849 CH3CH2NH2 Ethylamine   
850 CH3PHCH3 dimethylphosphine 1A'Cs
851 (CH3)2NH2+ dimethylammonium cation 1A1C2v
852 CH3CH2NH3+ ethylamine, protonated 1A'Cs
853 Li2O dilithium oxide 1ΣgD∞h
854 Li2O+ dilithium oxide cation 2ΠD∞h
855 Li2S dilithium sulfide 1ΣGD∞h
856 Li2S dilithium sulfide 1A1C2v
857 Na2O disodium monoxide 1ΣgLinear
858 Na2O disodium monoxide 1A1C2v
859 CCO Dicarbon monoxide 3ΣC∞v
860 CCO Dicarbon monoxide 1ΠC∞v
861 CNO- fulminate 1ΣC∞v
862 NCO isocyanato radical 2ΠC∞v
863 NCO- cyanate 1ΣC∞v
864 SCN thiocyanato radical 2ΠC∞v
865 SCN- thiocyanide anion 1ΣC∞v
866 BO2 Boron dioxide 2A'D∞h
867 BO2- Boron dioxide anion 1ΣgD∞h
868 BO2+ Boron dioxide cation 3ΣgD∞h
869 N2O Nitrous oxide 1ΣC∞v
870 N2O- Nitrous oxide anion 2A'Cs
871 N2O+ Nitrous oxide cation 2ΠC∞v
872 NNS Nitrogen sulfide 1ΣC∞v
873 PPO Phosphorus oxide phosphide 1ΣC∞v
874 CO2+ Carbon dioxide cation 2ΠC∞v
875 OCS Carbonyl sulfide 1ΣC∞v
876 OCS+ Carbonyl sulfide cation 2ΠC∞v
877 SiO2 silicon dioxide 1ΣgD∞h
878 CS2- Carbon disulfide anion 2A1C2v
879 TiO2 Titanium dioxide 1A1C2v
880 SiS2 Silicon disulfide 1ΣGD∞h
881 GeO2 Germanium dioxide 1ΣgD∞h
882 OCSe Carbonyl selenide 1ΣC∞v
883 GeS2 Germanium disulfide 1ΣGD∞h
884 CSe2 Carbon diselenide 1A1D∞h
885 NO2 Nitrogen dioxide 2A1C2v
886 NO2- Nitrogen dioxide anion 1A1C2v
887 NO2+ Nitrogen dioxide cation 1ΣGD∞h
888 PO2 Phosphorus dioxide 2A1C2v
889 PO2- Phosphorus dioxide anion 1A1C2v
890 PO2+ Phosphorus dioxide cation 1ΣGD∞h
891 AsO2 Aresenic dioxide 2A1C2v
892 O3 Ozone 1A1Cs
893 O3- Ozone anion 2B1C2v
894 O3+ Ozone cation 2A1C2v
895 SO2 Sulfur dioxide 1A1C2v
896 SO2- Sulfur dioxide anion 2B1C2v
897 SO2+ Sulfur dioxide cation 2A1C2v
898 SSO Disulfur monoxide 1A'Cs
899 S3 Sulfur trimer 1A1C2v
900 S3- Sulfur trimer anion 2B1C2v
901 S3+ Sulfur trimer cation 2B2C2v
902 SeO2 Selenium dioxide 1A1C2v
903 SeO2+ Selenium dioxide cation 2A1C2v
904 HCCO ketenyl radical 2ΠC∞v
905 HCCO ketenyl radical 2A"Cs
906 HCNO fulminic acid 1ΣC∞v
907 HCNO fulminic acid 1A'Cs
908 HOCN cyanic acid 1A'Cs
909 HCO2- formate anion 1A1C2v
910 HNNO+ Nitrous oxide, N-protonated 1A'Cs
911 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
912 HCOO formate neutral radical 2A'Cs
913 HOCO Hydrocarboxyl radical 1A'cis
914 HOCO+ Hydrocarboxyl cation 1A'Cs
915 HNO2 Nitrous acid 1A'Cs
916 HNO2+ nitrous acid cation 2A'Cs
917 O3H+ protonated ozone 1A'Cs
918 SO2H+ protonated sulfur dioxide 1A'Cs
919 CH2CO Ketene 1A1C2v
920 CH2CO+ Ketene cation 2B1C2v
921 HCCOH ethynol 1A'Cs
922 Be(OH)2 Beryllium hydroxide   
923 Be(OH)2 Beryllium hydroxide   
924 Mg(OH)2 Magnesium dihydroxide 1AC2
925 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
926 NH2NO Nitrosamide 1AC1
927 H2COO Dioxymethyl radical 2A'Cs
928 H2COO+ dioxymethyl cation 2A'Cs
929 HCOOH Formic acid 1A'Cs
930 HCOOH Formic acid   
931 H2O3 Hydrogen trioxide 1AC2
932 HSSSH trisulfane 1AC2
933 HSSSH trisulfane 1A'Cs
934 NaOCH3 Sodium methoxide 1A1C3v
935 CH2BOH hydroxy(methylene)borane 1A'Cs
936 BH3CO Borane carbonyl 1A1C3v
937 CH3BO Borane, methyloxo- 1A1C3v
938 CH2CHO Vinyloxy radical 2A"Cs
939 CH2COH+ ketene, protonated   
940 CH3CO Acetyl radical 2A'Cs
941 CH3CO+ acetyl cation 1A1C3v
942 CH2NOH formaldoxime 1A'Cs
943 CH3NO nitrosomethane 1A'Cs
944 CHONH2 formamide 1A'Planar
945 CHONH2 formamide 1ANon-Planar
946 CNOH3 1,2-oxaziridine 1AC1
947 HOCHNH hydroxymethylimine 1A'CS H all up
948 HOCHNH hydroxymethylimine 1A'CS OH down
949 HOCHNH hydroxymethylimine 1A'CS CH up
950 CH2OOH CH2OOH radical 2AC1
951 CH3OO methylperoxy radical 2A"Cs
952 CH3OO- methylperoxy anion 1A'Cs
953 CH3OO+ methylperoxy cation 1A'Cs
954 CH2CHOH ethenol 1A'Cs
955 CH3CHO Acetaldehyde 1A'Cs
956 C2H4S Thiirane 1A1C2v
957 CH3CHS Thioacetaldehyde 1A'C1
958 H2CONH2+ protonated formamide 1A'Cs
959 CH2(OH)2 methanediol 1AC2
960 CH3OOH Methyl peroxide 1AC1
961 C2H4OH+ ethylene oxide, protonated 1A'Cs
962 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
963 CH2CH2OH 2-hydroxy ethyl radical 2AC1
964 CH3CH2O Ethoxy radical 2A'Cs
965 CH3CHOH 1-hydroxy-ethyl radical 2AC1
966 CH3CHOH+ acetaldehyde, protonated 1A'Cs
967 CH3OCH2 methoxymethyl radical 2AC1
968 CH3CH2SH ethanethiol 1A'Cs
969 CH3CH2SH ethanethiol 1AC1
970 CH3SCH3 Dimethyl sulfide 1A1C2v
971 CH3SeCH3 dimethylselenide 1A1C2v
972 CuF2 Copper difluoride 2ΠgD∞h
973 ZnF2 Zinc difluoride 1ΣGD∞h
974 CNF iso cyanogen fluoride 1ΣC∞v
975 FCN Cyanogen fluoride 1ΣC∞v
976 ClCN chlorocyanogen 1ΣC∞v
977 BrCN Cyanogen bromide 1ΣC∞v
978 BeF2 Beryllium fluoride 1ΣgD∞h
979 MgF2 Magnesium fluoride 1ΣgD∞h
980 BeCl2 Beryllium chloride 1ΣgD∞h
981 MgCl2 Magnesium dichloride 1ΣgC2v
982 CaCl2 Calcium Chloride 1ΣgD∞h
983 ZnCl2 Zinc dichloride 1ΣGD∞h
984 CaF2 Calcium difluoride 1ΣgC2v
985 FCO Carbonyl fluoride 2A'Cs
986 FCO+ Carbonyl fluoride cation 1ΣC∞v
987 ClCO carbonyl monochloride 2A'Cs
988 BF2 Boron difluoride radical 2A1C2v
989 FNO Nitrosyl fluoride 1A'Cs
990 ClNO Nitrosyl chloride 1A'Cs
991 FNS Thionitrosyl fluoride 1A'Cs
992 FSN Thiazyl fluoride 1A'Cs
993 BrNO Nitrosyl bromide 1A'Cs
994 CF2 Difluoromethylene 1A1D∞h
995 CF2 Difluoromethylene 3B1C2v
996 CF2- Difluoromethylene anion 2B1C2v
997 CF2+ Difluoromethylene cation 2A1C2v
998 CFCl chlorofluoromethylene 1A'Cs
999 SiF2 Silicon difluoride 1A1C2v
1000 SiF2 Silicon difluoride 3B1C2v
1001 SiF2+ Silicon difluoride cation 2A1C2v
1002 CCl2 dichloromethylene 1A1C2v
1003 CCl2- dichloromethylene anion 2B1C2v
1004 CCl2+ dichloromethylene cation 2A1C2v
1005 SiCl2 Dichlorosilylene 1A1C2v
1006 GeF2 Germanium difluoride 1A1C2v
1007 GeCl2 Germanium dichloride 1A1C2v
1008 CBr2 dibromomethylene 1A1C2v
1009 CBr2 dibromomethylene 3B1C2v
1010 ClOO chloroperoxy radical 2A"Cs
1011 ClOO+ chloroperoxy cation 1A'Cs
1012 OClO Chlorine dioxide 2B1D∞h
1013 OClO- Chlorine dioxide anion 1A'Cs
1014 OClO+ Chlorine dioxide cation 1A1C2v
1015 ClSO Sulfur chloride oxide 2A"Cs
1016 ClS2 Sulfur chloride 2A"Cs
1017 OBrO Bromine dioxide radical 2B1C2v
1018 NF2 Difluoroamino radical 2B1C2v
1019 NF2+ Difluoroamino cation 1A1C2v
1020 FClO chlorosyl fluoride 1A'Cs
1021 F2O Difluorine monoxide 1A1C2v
1022 ClOF Chlorine hypofluorite 1A'Cs
1023 SF2 sulfur difluoride 1A1C2v
1024 SF2- sulfur difluoride anion 2A'Cs
1025 SF2- sulfur difluoride anion 2ΠD∞h
1026 SF2+ sulfur difluoride cation 2B1C2v
1027 Cl2O Dichlorine monoxide 1A1C2v
1028 SCl2 Sulfur dichloride 1A1C2v
1029 BrOCl Bromine hypochlorite 1A'Cs
1030 BrOBr Bromine oxide 1A1C2v
1031 F3- trifluoride anion 1ΣgD∞h
1032 Cl3- trichloride anion 1ΣgD∞h
1033 HCCF Fluoroacetylene 1ΣC∞v
1034 HCCF+ fluoroacetylene cation 2ΠC∞v
1035 HCCCl Chloroacetylene 1ΣC∞v
1036 HCCBr bromoacetylene 1ΣC∞v
1037 HFCO formyl fluoride 1A'Cs
1038 HFCO+ formyl fluoride cation 2A'Cs
1039 COHCl Formyl chloride 1A'Cs
1040 COHBr Formyl bromide 1A'Cs
1041 BHF2 Difluoroborane 1A1C2v
1042 BHCl2 Borane, dichloro- 1A1C2v
1043 CHCl2 dichloromethyl radical 2B1C2v
1044 CHCl2 dichloromethyl radical 2A'Cs
1045 CHF2 difluoromethyl radical 2ACs
1046 HOClO Chlorous acid 1AC1
1047 CH2FCl fluorochloromethane 1A'Cs
1048 CH2BrF Methane, bromofluoro- 1A'Cs
1049 CH2BrCl Methane, bromochloro- 1A'Cs
1050 CH2Br2 dibromomethane 1A1C2v
1051 SiH2Cl2 dichlorosilane 1A1C2v
1052 C2H3Br vinyl bromide 1A'Cs
1053 CH3OCl methyl hypochlorite 1A'Cs
1054 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1055 CHClCH3 1-chloroethyl radical 2AC1
1056 C2H5Br Ethyl bromide 1A'Cs
1057 KrF2 Krypton difluoride 1ΣGD∞h
1058 B4H10 Tetraborane(10) 1A1C2v
1059 C4 Carbon tetramer 3ΣgD∞h
1060 C4+ Carbon tetramer cation 2ΠgD∞h
1061 C4H2 Diacetylene 1ΣgD∞h
1062 C4H2+ diacetlyene cation 2ΠgD∞h
1063 C2H3CCH 1-Buten-3-yne 1A'C1
1064 C4H4 cyclobutadiene 1AgD2h
1065 H2CCCCH2 Butatriene 1AgD2h
1066 C4H6 1-Methylcyclopropene 1AC1
1067 C4H6 Cyclobutene 1A1C2v
1068 C4H6 Methylenecyclopropane 1A1C2v
1069 CH2CCHCH3 1,2-Butadiene 1A'C1
1070 CH2CHCHCH2 1,3-Butadiene 1AC2
1071 CH3CCCH3 2-Butyne 1A1'D3h
1072 CHCCH2CH3 1-Butyne 1A'Cs
1073 CH3CHCHCH2 methylallyl radical 2A"Cs
1074 C4H8 methylcyclopropane 1A'Cs
1075 CH2CHCH2CH3 1-Butene 1AC1
1076 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1077 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1078 C(CH3)3 Tert-butyl radical 2A"C3v
1079 CH2CH(CH3)2 Isobutyl radical 2A'C1
1080 CH3CHCH2CH3 2-Butyl radical 1AC1
1081 CH3CH2CH2CH3 Butane 1AgAnti
1082 CH3CH2CH2CH3 Butane 1AGauche
1083 Li3N trilithium nitride 1A'D3h
1084 Li3N trilithium nitride 1A1C3v
1085 C2N2 Cyanogen 1ΣgD∞h
1086 C2N2+ Cyanogen cation 2ΠgD∞h
1087 P4 Phosphorus tetramer 1A1Td
1088 As4 Arsenic tetramer 1A1Td
1089 HCCCN Cyanoacetylene 1ΣC∞v
1090 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1091 C3H3N+ acrylonitrile cation 2A"Cs
1092 CH3N3 methyl azide 1A'Cs
1093 NH2CCNH2 Diaminoacetylene 1AC2
1094 NH2CH2CN Aminoacetonitrile 1A'Cs
1095 CH3NHN2+ methyl azide, protonated 1AC1
1096 CH5N3 Guanidine 1AC1
1097 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1098 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1099 CH6N3+ guanidinium 1A1'D3h
1100 CH6N3+ guanidinium 1A1D3
1101 C3H7N Cyclopropylamine 1A'C1
1102 CH7N3 triaminomethane   
1103 CH3NHNHCH3 dimethyl hydrazine 1AC2
1104 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1105 P(CH3)3 trimethylphosphine 1A1C3v
1106 (CH3)3NH+ protonated trimethyl amine   
1107 C3H7NH3+ n-propylamine, protonated 1A'Cs
1108 C3O Tricarbon monoxide 1ΣC∞v
1109 B2O2 Diboron dioxide 1ΣgD∞h
1110 ONNO NO dimer 1A1cis C2V
1111 S2N2 Disulfur dinitride 1AGD2h
1112 CO3-- carbonate 1A1'D3h
1113 NO3 Nitrogen trioxide 2A1'all bonds equal
1114 NO3- nitrate anion 1A1'D3h
1115 NO3+ nitrogen trioxide cation 1A1C2v
1116 NO3+ nitrogen trioxide cation 1A1'D3h
1117 SO3 Sulfur trioxide 1A1'D3h
1118 SO3- Sulfur trioxide anion 2A1pyramidal
1119 SO3- Sulfur trioxide anion 2A2"planar
1120 SO3+ Sulfur trioxide cation 2A2'D3h
1121 SeO3 selenium trioxide 1A1'D3h
1122 HNO3 Nitric acid 1A'Cs
1123 HSO3 Hydroxysulfonyl radical 2AC1
1124 NH2NO2 nitramide 1A'Cs
1125 C2H2O2 Ethanedial 1AgC2h
1126 H2CO3 Carbonic acid 1A1C2v
1127 H2NO3+ Nitric Acid, Protonated 1A1C2v
1128 H2SO3 Sulfurous acid 1A'Cs
1129 CH3ONO Methyl nitrite 1A'C1
1130 NH2COOH Carbamic acid 1A'Cs
1131 NH2COOH Carbamic acid 1AC1
1132 H3BO3 Boric acid 1A'C3h
1133 H3CO3+ carbonic acid, protonated 1A'C3h
1134 C3H4O allenol 1A'Cs
1135 C3H4O Cyclopropanone 1A1C2v
1136 C3H4O Methylketene 1A'Cs
1137 NH2CONH2 Urea 1AC2
1138 NH2CONH2 Urea 1A'Cs
1139 NH2CONH2 Urea 1A1C2v
1140 C2H4O2 1,3-dioxetane 1AgD2h
1141 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1142 NH3COOH+ protonated Carbamic acid 1A'Cs
1143 CH3COCH2 Acetonyl radical 2A"Cs
1144 CH3CHNOH Acetaldoxime 1A'CS cis
1145 HCONHCH3 N-methylformamide 1A'CS cis
1146 HCONHCH3 N-methylformamide 1A'CS trans
1147 CH5N2O+ urea, N-protonated 1A'Cs
1148 H2NCOHNH2+ urea, protonated 1A'Cs
1149 C2H5OO ethylperoxy radical 2A'Cs
1150 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1151 C3H5OH Cyclopropanol 1AC1
1152 C3H6O 2-Propen-1-ol 1AC1
1153 C3H6O Acetone enol 1A'Cs
1154 C3H6O Oxetane 1A1C2v
1155 C3H6O Oxetane 1A'Cs
1156 CH3COCH3- acetone anion 2A'Cs
1157 C3H6S Thiirane, methyl- 1AC1
1158 CH3CSCH3 Thioacetone 1A1C2v
1159 CH3OOCH3 dimethylperoxide 1AgC2h
1160 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1161 CH3SSCH3 Disulfide, dimethyl 1AC2
1162 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1163 CH3OC2H5 Ethane, methoxy- 1A'Cs
1164 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1165 Na2Cl2 Disodium dichloride 1AgC2h
1166 C2F2 difluoroacetylene 1ΣgD∞h
1167 C2Cl2 dichloroacetylene 1ΣgC2h
1168 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1169 FNO2 Nitryl fluoride 1A1C2v
1170 FONO Nitrosyl hypofluorite 1A'CS cis
1171 ClNO2 Nitryl chloride 1A1C2v
1172 ClONO chlorine nitrite 1A'CS cis
1173 BrONO Bromine nitrite 1A'CS trans
1174 N2F2 (Z)-Difluorodiazene 1A1C2v
1175 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1176 Cl2CS Thiophosgene 1A1C2v
1177 COBr2 Carbonic dibromide 1A1C2v
1178 BF3 Borane, trifluoro- 1A'D3h
1179 BF3- Borane, trifluoro- anion 2A1D3h
1180 BF3- Borane, trifluoro- anion 2A1C3v
1181 BF3+ boron trifluoride cation 2A2'D3h
1182 BF3+ boron trifluoride cation 2B2C2v
1183 BF3+ boron trifluoride cation   
1184 AlF3 Aluminum trifluoride 1A1'D3h
1185 AlF2Cl Aluminum chloride difluoride 1A1C2v
1186 ScF3 Scandium trifluoride 1A1'D3h
1187 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1188 BCl3 Borane, trichloro- 1A1'D3h
1189 GaF3 Gallium trifluoride 1A1'D3h
1190 AlCl3 Aluminum trichloride 1A1'D3h
1191 GaCl3 Gallium trichloride 1A1'D3h
1192 BBr3 Boron tribromide 1A1'D3h
1193 ClO3- chlorate anion 1A1C3v
1194 CF3 Trifluoromethyl radical 2A1C3v
1195 CF3- Trifluoromethyl anion 1A1C3v
1196 CF3+ Trifluoromethyl cation 1A1'D3h
1197 SiF3 Silicon trifluoride radical 2A1C3v
1198 SiF3+ Silicon trifluoride cation 1A1'D3h
1199 CCl3 Trichloromethyl radical 2A1C3
1200 CCl3- Trichloromethyl anion 1A1C3v
1201 CCl3+ Trichloromethyl cation 1A1'D3h
1202 SiCl3 trichlorosilyl radical 2A1C3v
1203 SiCl3+ trichlorosilyl cation 1A1'D3h
1204 FOOF Perfluoroperoxide 1AC2
1205 ClO2F Chloryl fluoride 1A'Cs
1206 F2SO Thionyl Fluoride 1A'Cs
1207 ClOOCl Dichlorine dioxide 1AC2
1208 FSSF Difluorodisulfane 1AC2
1209 S2F2 Thio-thionyl fluoride 1A'Cs
1210 SOCl2 thionyl chloride 1A'Cs
1211 SeOCl2 selenium oxychloride 1A'Cs
1212 NF3 Nitrogen trifluoride 1A1C3v
1213 NF3- Nitrogen trifluoride anion 2A1C3v
1214 NF3- Nitrogen trifluoride anion 2ACs
1215 NF3+ Nitrogen trifluoride cation 2A1C3v
1216 PF3 Phosphorus trifluoride 1A1C3v
1217 NCl3 nitrogen trichloride 1A1C3v
1218 AsF3 Arsenic trifluoride 1A1C3v
1219 PCl3 Phosphorus trichloride 1A1C3v
1220 AsCl3 Arsenous trichloride 1A1C3v
1221 NBr3 Nitrogen Tribromide 1A1C3v
1222 PBr3 Phosphorus tribromide 1A1C3v
1223 ClSSCl Disulfur dichloride 1AC2
1224 SF3 Sulfur trifluoride 2A'Cs
1225 ClF3 Chlorine trifluoride 1A1'D3h
1226 ClF3 Chlorine trifluoride 1A1C2v
1227 BrF3 Bromine trifluoride 1A1C2v
1228 HClO3 Chloric Acid 1A'Cs
1229 HClO3 Chloric Acid 1AC1
1230 CDCl3 trichloromethane-d 1A1C3v
1231 CHBrF2 Methane, bromodifluoro- 1A'Cs
1232 SiHCl3 Trichlorosilane 1A1C3v
1233 CHFClBr fluorochlorobromomethane 1AC1
1234 CHBrCl2 Methane, bromodichloro- 1A'Cs
1235 NF3H+ protonated nitrogen trifluoride 1A1C3v
1236 AsF3H+ Arsenic trifluoride, protonated   
1237 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1238 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1239 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1240 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1241 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1242 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1243 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1244 CH3COF Acetyl fluoride 1A'NULL
1245 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1246 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1247 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1248 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1249 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1250 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1251 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1252 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1253 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1254 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1255 CH3CHFCH3 2-Fluoropropane 1A'Cs
1256 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1257 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1258 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1259 B5H9 pentaborane9   
1260 C5H5 cyclopentadienyl radical 2B1C2v
1261 C5H6 1,3-Cyclopentadiene 1A1C2v
1262 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1263 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1264 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1265 C5H6 Cyclopropylacetylene 1A'C1
1266 C5H6 Propellane 1A1D3h
1267 C5H7 cyclopentenyl radical 2A2C2v
1268 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1269 C5H8 1,2-Pentadiene 1A'C1
1270 C5H8 1,3-Pentadiene, (E)- 1A'C1
1271 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1272 C5H8 1,4-Pentadiene 1AC2
1273 C5H8 1-pentyne 1A'Cs
1274 C5H8 2,3-Pentadiene 1AC1
1275 C5H8 Cyclobutane, methylene- 1A'Cs
1276 C5H8 Ethenylcyclopropane 1A'Cs
1277 C5H10 1-Butene, 2-methyl- 1AC1
1278 C5H10 2-Butene, 2-methyl- 1A'Cs
1279 C5H10 2-Pentene, (E)- 1A'Cs
1280 C5H10 2-Pentene, (Z)- 1AC1
1281 C5H10 Cyclopentane 1AC1
1282 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1283 C5H11 2-Methylbut-2-yl radical 1AC1
1284 C5H12 Propane, 2,2-dimethyl- 1A1Td
1285 N2O3 Dinitrogen trioxide 1A'Cs
1286 CH2N4 1H-Tetrazole 1A'Cs
1287 C3H3N2 imidazolyl radical 2B1C2v
1288 C3H3N2- imidizolyl anion 1A1C2v
1289 C4H4N pyrrolide radical 2A2C2v
1290 C4H4N- pyrrolide anion 1A1C2v
1291 C3H4N2 1H-Imidazole 1A'Cs
1292 C3H4N2 2H-Imidazole 1A1C2v
1293 C3H4N2 4H-Imidazole 1A'Cs
1294 C4H5N (E)-2-Butenenitrile 1A'Cs
1295 C4H5N (Z)-2-Butenenitrile 1A'Cs
1296 C4H5N Cyclopropanecarbonitrile 1A'Cs
1297 C4H5N Pyrrole 1A1C2v
1298 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1299 C4H6N+ pyrrole, beta-protonated 1A'Cs
1300 C4H6N+ pyrrole, protonated 1A1C2v
1301 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1302 CH3CH2CH2CN Butanenitrile 1A'Cs
1303 C4H9N Cyclobutylamine 1A'Cs
1304 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1305 NH(C2H5)2 diethylamine 1A'Cs
1306 NC4H12+ tetramethyl ammonium cation 1A1Td
1307 C3O2 Carbon suboxide 1ΣGD∞h
1308 C3O2+ Carbon suboxide cation 2ΠUD∞h
1309 MgCO3 Magnesium Carbonate 1A1C2v
1310 BeCO3 Beryllium Carbonate 1A1C2v
1311 CaCO3 Calcium Carbonate 1A1C2v
1312 ONONO Nitrosyl nitrite 1A1C2v
1313 PO4--- phosphate 1A1Td
1314 SO4-- sulfate 1A1Td
1315 HOONO2 peroxy nitric acid 1AC1
1316 HSO4- bisulfate anion 1A'Cs
1317 C3H2O2 Propiolic acid 1A'Cs
1318 CHOCOOH oxo acetic acid 1A'Cs
1319 H2SO4 Sulfuric acid 1AC1
1320 H2SeO4 Selenic acid 1AC2
1321 C3H3NO Oxazole 1A'Cs
1322 CH3NO3 Methyl nitrate 1A'Cs
1323 H3PO4 Phosphoric Acid 1AC3
1324 CH3COCCH 3-butyn-2-one 1A'Cs
1325 C3H4O2 Methyl glyoxal 1A'Cs
1326 C3H4O2 propanedial 1AC1
1327 C3H4O2 propenalol 1A'Cs
1328 HOCHCCHOH allenediol 1AC2
1329 C2H4O3 1,2,3-trioxolane 1A'Cs
1330 HOCH2COOH Hydroxyacetic acid 1ACs
1331 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1332 CH3OCH2CN Methoxyacetonitrile 1AC1
1333 CH3SO2NH2 methanesulfonamide 1A'Cs
1334 C4H6O cis-2-butenal 1ACs
1335 C4H6O Cyclobutanone 1A1C2v
1336 C4H6O Furan, 2,3-dihydro- 1AC1
1337 C4H6O Furan, 2,5-dihydro- 1A1Cs
1338 CH2CHOCHCH2 Vinyl ether 1AC1
1339 CHOCHCHCH3 2-Butenal 1A'Cs
1340 C4H6S Thiophene, 2,3-dihydro- 1AC1
1341 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1342 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1343 CH2CHSCHCH2 Divinyl sulfide   
1344 C2H6N2O Urea, methyl- 1AC1
1345 C3H6O2 1,3-Dioxolane 1AC1
1346 CH3CH2COOH Propanoic Acid 1A'Cs
1347 C2H6O2S Dimethyl sulfone 1A1C2v
1348 CH3SSSCH3 dimethyl trisulfide 1AC2
1349 C4H8O Cyclobutanol 1A'C1
1350 C4H8S Thiophene, tetrahydro- 1AC1
1351 C3H8O2 1,3-Propanediol 1A1C1
1352 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1353 C4H10O 1-Butanol 1A'Cs
1354 C4H10O 2-Butanol, (.+/-.)- 1AC1
1355 C4H10O Methyl propyl ether 1AC1
1356 C4H10O Propane, 2-methoxy- 1A'Cs
1357 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1358 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1359 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1360 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1361 FNO3 Fluorine nitrate 1A'Cs
1362 ClONO2 Chlorine nitrate 1A'Cs
1363 BrONO2 Bromine nitrate 1A'Cs
1364 ClO4- perchlorate anion 1A1Td
1365 BF4- tetrafluoroboron anion 1A1Td
1366 ClFO3 Perchloryl fluoride 1A1Cs
1367 SO2F2 Sulfuryl fluoride 1A1C2v
1368 SO2Cl2 Sulfuryl chloride 1A1C2v
1369 F3NO Nitrogen trifluoride oxide 1A1C3v
1370 F3PO Phosphoryl fluoride 1A1C3v
1371 Cl3PO Phosphoryl chloride 1A1C3v
1372 SiF4 Silicon tetrafluoride 1A1Td
1373 TiF4 Titanium tetrafluoride 1A1Td
1374 CF3Br Bromotrifluoromethane 1A1C3v
1375 GeF4 Germanium tetrafluoride 1A1Td
1376 SiCl4 Silane, tetrachloro- 1A1Td
1377 GeCl4 Germanium Tetrachloride 1A1Td
1378 CBr2Cl2 dibromodichloromethane 1A1C2v
1379 CFBr3 fluorotribromomethane 1A1C3v
1380 CBr3Cl tribromochloromethane 1A1C3v
1381 CBr4 Carbon tetrabromide 1A1Td
1382 SiBr4 Silicon tetrabromide 1A1Td
1383 ClOF3 Chlorine trifluoride oxide 1A'Cs
1384 SF4 Sulfur tetrafluoride 1A1C2v
1385 HClO4 perchloric acid 1ACs
1386 HSO3F Fluorosulfonic acid 1AC1
1387 CF3OH trifluoromethanol 1A'Cs
1388 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1389 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1390 SiCl3CH3 methyltrichlorosilane 1A1C3v
1391 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1392 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1393 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1394 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1395 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1396 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1397 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1398 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1399 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1400 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1401 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1402 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1403 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1404 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1405 NH3BF3 Amminetrifluoroboron 1A1C3v
1406 C6H2 hexatriyne 1ΣgD∞h
1407 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1408 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1409 C6H4 Benzyne 1A1C2v
1410 C6H5 phenyl 2A1C2v
1411 C6H5- phenyl anion 1A1C2v
1412 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1413 C6H6 2,4-Hexadiyne 1A1'D3h
1414 C6H6 Benzvalene 1A1C2v
1415 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1416 C6H6 Trimethylenecycopropane 1A'D3h
1417 C6H7+ benzene, protonated 1A1C2v
1418 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1419 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1420 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1421 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1422 C6H8 1,4-Cyclohexadiene 1AgC2v
1423 C6H8 3-Methylenecyclopentene 1AC1
1424 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1425 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1426 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1427 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1428 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1429 C6H10 1,4-Hexadiene, (E)- 1AC1
1430 C6H10 1,4-Hexadiene, (Z)- 1AC1
1431 C6H10 1,5-Hexadiene 1AgC2
1432 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1433 C6H10 1-Hexyne 1A'Cs
1434 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1435 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1436 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1437 C6H10 2-Hexyne 1A'C1
1438 C6H10 3-Hexyne 1A1C2v
1439 C6H10 Cyclopentene, 1-methyl- 1AC1
1440 C6H10 Cyclopentene, 3-methyl- 1AC1
1441 C6H10 Cyclopentene, 4-methyl- 1AC1
1442 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1443 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1444 C6H12 (E)-2-Hexene 1AC1
1445 C6H12 (E)-3-methylpent-2-ene 1AC1
1446 C6H12 (E)-hex-3-ene 1AGCi
1447 C6H12 (Z)-3-methylpent-2-ene 1AC1
1448 C6H12 (Z)-hex-2-ene 1AC1
1449 C6H12 (Z)-hex-3-ene 1AC2
1450 C6H12 2,3-dimethylbut-1-ene 1A'C2
1451 C6H12 Ethylcyclobutane 1AC1
1452 C6H12 hex-1-ene 1A'Cs
1453 C4N2 2-Butynedinitrile 1ΣgD∞h
1454 C4H2N2 Fumaronitrile 1AgC2h
1455 CH3N5 5-Aminotetrazole 1AC1
1456 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1457 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1458 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1459 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1460 B3N3H6 borazine 1A1'D3h
1461 C6H6 Fulvene 1A1C2v
1462 C5H6N+ Pyridinium 1A1C2v
1463 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1464 C5H7N (E)-2-Pentenenitrile 1A'Cs
1465 C5H7N (E)-3-Pentenenitrile 1AC1
1466 C5H7N (Z)-2-Pentenenitrile 1AC1
1467 C5H7N Cyclobutanecarbonitrile 1A'Cs
1468 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1469 C5H9N Butanenitrile, 2-methyl- 1AC1
1470 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1471 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1472 C5H11N Cyclopentanamine 1A'Cs
1473 C4H12N2 1,2-Butanediamine 1AC1
1474 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1475 Na2CO3 Sodium Carbonate 1A1C2v
1476 C2O4-- oxalate anion 1A1D2d
1477 MgSO4 Magnesium Sulfate 1A1C2v
1478 N2O4 Dinitrogen tetroxide 1AgD2d
1479 C2H2O4 Oxalic Acid 1AgC2h
1480 C2H3NO3 Oxamic acid 1A'H out
1481 C2H3NO3 Oxamic acid 1A'H in
1482 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1483 C2H4N2O2 Oxalamide 1AgC2h
1484 C2H4N2S2 Ethanedithioamide 1AGC2h
1485 C2H4CO3 Ethylene carbonate 1A1C2v
1486 C2H4CO3 Ethylene carbonate 1AC2
1487 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1488 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1489 C2H4O4 Formic acid dimer 1AGC2h
1490 C4H5NO 3-Methylisoxazole 1AC1
1491 C4H5NO Isoxazole, 5-methyl- 1AC1
1492 C4H5NS 4-Methylthiazole 1AC1
1493 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1494 C5H6O 2H-Pyran   
1495 C5H6O 2-methylfuran 1A'Cs
1496 C5H6O 3-Methylfuran 1A'Cs
1497 C5H6O Pentadienal   
1498 C5H6S Thiophene, 2-methyl- 1A'Cs
1499 C5H6S Thiophene, 3-methyl- 1A'Cs
1500 C4H6O2 2,3-Butanedione 1AgC2h
1501 C4H6O2 Crotonic Acid 1A'Cs
1502 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1503 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1504 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1505 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1506 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1507 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1508 C4H6OS Vinyl sulfoxide 1A'Cs
1509 CH6N4S Carbonothioic dihydrazide 1AC2
1510 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1511 C2H6N2O2 Dimethylnitroamine 1AC1
1512 C3H6O3 1,3,5-Trioxane 1A1C1
1513 C3H6S3 1,3,5-Trithiane 1A1C3v
1514 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1515 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1516 C4H7NO 2-Pyrrolidinone 1AC1
1517 C4H7NO Ethoxyacetonitrile 1A'Cs
1518 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1519 C3H7ONO Propyl nitrite 1A'Cs
1520 C3H7ONO Propyl nitrite 1AC1
1521 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1522 C5H8O Cyclopentanone 1AC2
1523 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1524 C5H8O Methyl cyclopropyl ketone 1A'Cs
1525 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1526 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1527 NH2CONHC2H5 Urea, ethyl- 1AC1
1528 C4H8O2 1,3-Dioxane 1A'Cs
1529 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1530 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1531 C4H8O2 Ethyl acetate 1A'Cs
1532 C4H8OS s-Ethyl thioacetate 1AC1
1533 C3H8O2S (Methylsulfonyl)ethane 1AC1
1534 C4H9NO Butanamide 1AC1
1535 C4H9NO Propanamide, 2-methyl- 1AC1
1536 C5H10O 2-Butanone, 3-methyl- 1AC1
1537 C5H10O 2-methylbutyraldehyde 1AC1
1538 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1539 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1540 C5H10S 3-Ethylthio-1-propene 1A'C1
1541 C5H10S Cyclopentanethiol 1AC1
1542 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1543 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1544 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1545 C4H10S2 1,4-Butanedithiol 1AgC2h
1546 C4H11NO Diethylhydroxylamine 1A'Cs
1547 C5H12O 2-Butanol, 3-methyl- 1AC1
1548 C5H12O 2-Pentanol 1AC1
1549 C5H12O 3-Pentanol 1AC1
1550 C5H12O Butane, 1-methoxy- 1A'Cs
1551 C5H12O Propane, 1-ethoxy- 1A'Cs
1552 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1553 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1554 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1555 C5H12S 1-Propanethiol, 2,2-dimethyl-   
1556 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1557 C5H12S Butane, 1-(methylthio)- 1A'Cs
1558 C5H12S Ethyl propyl sulfide 1A'Cs
1559 C5H12S Propane, 2-(ethylthio)- 1A'C1
1560 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1561 ClCOClCO Oxalyl chloride 1AGC2h
1562 B2F4 Diboron tetrafluoride 1AGD2h
1563 B2Cl4 Diboron tetrachloride 1A1D2
1564 CF2CCl2 difluorodichloroethylene 1A1C2v
1565 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1566 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1567 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1568 PF5 Phosphorus pentafluoride 1A1'D3h
1569 AsF5 Arsenic pentafluoride 1A1'D3h
1570 PCl5 Phosphorus pentachloride 1A1'C4v
1571 SF5 Sulfur pentafluoride 2A1C4v
1572 SF5+ pentafluoro sulfur cation 1A1'D3h
1573 BrF5 bromine pentafluoride 1A1C4v
1574 ClF5 chlorinepentafluoride 1A1C4v
1575 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1576 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1577 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1578 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1579 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1580 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1581 CF3COOH trifluoroacetic acid 1A'Cs
1582 C4H3ClO Furan, 2-chloro 1A'Cs
1583 C4H3ClO Furan,3-chloro 1A'Cs
1584 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1585 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1586 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1587 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1588 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1589 C5H11Cl Pentane, 1-chloro- 1A'Cs
1590 C4H8O2 Butanoic acid 1AC1
1591 C6H5CH2 benzyl radical 2B1Cs
1592 C7H7 cycloheptatrienyl radical 2A2C2v
1593 C7H7+ cycloheptatrienyl cation 1A1'D7h
1594 C7H14 cycloheptane 1AC2
1595 C7H16 2-methylhexane 1AC1
1596 C7H16 3-methylhexane 1AC1
1597 C6H15N triethylamine 1AC3
1598 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1599 C5H4O2 furfural 1A'OCCO cis
1600 C5H4O2 furfural 1A'OCCO trans
1601 C5H5NO 2(1H)-Pyridinone 1A'Cs
1602 C5H5NO 2(3H)-Pyridinone 1ACs
1603 C5H5NO 2(5H)-Pyridinone 1A'Cs
1604 C5H5NO 3(2H)-Pyridinone 1A'Cs
1605 C5H5NO 3(4H)-Pyridinone 1A'C1
1606 C5H5NO 3(6H)-Pyridinone 1A'Cs
1607 C5H5NO 4(1H)-Pryidinone 1A'Cs
1608 C5H5NO 4(3H)-Pryidinone 1A'Cs
1609 C5H5NO 4-Pyridinol 1A'Cs
1610 C6H6O 2,4-Cyclohexadienone 1ACs
1611 C6H6O 2,5-Cyclohexadienone 1A1C2v
1612 HO2CCHNH2CH2OH Serine 1AC1
1613 C7H10 Norbornene   
1614 C6H12O Oxepane   
1615 C3H7OC3H7 di-n-propyl ether 1A1C2v
1616 C3H7OC3H7 di-n-propyl ether 1AC2
1617 CF3COO- trifluoro acetate anion 1A'Cs
1618 CF3COF trifluoroacetyl fluoride 1A'Cs
1619 PF6 Hexafluorophosphate neutral 2B2C2v
1620 PF6- Hexafluorophosphate ion 1A1GOh
1621 SF6 Sulfur Hexafluoride 1A1GOh
1622 SeF6 Selenium hexafluoride 1A1GOh
1623 SF5Cl sulfur chloropentafluoride 1A1C4v
1624 CF3CHF2 pentafluoroethane 1A'Cs
1625 C6H5F Fluorobenzene 1A1C2v
1626 C8H6 Calicene 1A1C2v
1627 C6H5CCH phenylacetylene 1A1C2v
1628 C8H6 benzocyclobutadiene 1A1C2v
1629 C8H6 Pentalene 1AgC2h
1630 C8H8 cyclooctatetraene 1A1D2d
1631 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1632 C8H16 cyclooctane 1A1D4d
1633 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1634 S4N4 Tetrasulfur tetranitride   
1635 S8 Octasulfur 1A1D4d
1636 C5H9NO2 Proline 1AC1
1637 C6H12O2 Methyl pivalate 1AC1
1638 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1639 C4F4 tetrafluorcyclobutadiene 1AGC2h
1640 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1641 C6H4F2 1,4-difluorobenzene 1AgD2h
1642 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1643 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1644 C6H4Cl2 1,4-dichlorobenzene   
1645 C6H5NO nitrosobenzene 1A'Cs
1646 C9H8 Indene 1A'Cs
1647 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1648 C9H12 n-propyl benzene 1A'Cs
1649 C9H20 Nonane 1A1C2v
1650 C(CN)4 tetracyanomethane 1A1Td
1651 C5H4N4 purine 1ACs
1652 C3H3N3O3 cyanuric acid 1A1'D3h
1653 CH3COC6H5 acetophenone 1AC1
1654 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1655 C3F6 hexafluoropropene   
1656 C6H3F3 Benzene trifluoride 123 1A1C2v
1657 C8H18O 1-Octanol   
1658 C10H8 Azulene 1A1C2v
1659 C6N4 Tetracyanoethylene 1AGD2h
1660 C10H22 Decane 1AGC2h
1661 C4F6 perfluorobutadiene 1AgC2h
1662 C4F6 perfluorobutadiene 1AC2
1663 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1664 C12H8 biphenylene 1AgD2h
1665 C12H10 Heptalene 1AC2
1666 C6H12O6 Inositol 1A1GD3d
1667 S2F10 disulphur decafluoride   
1668 C14H14 Bibenzyl 1AC2
1669 C12H10N2 azobenzene 1AGC2h
1670 C6H5COC6H5 benzophenone 1AC2
1671 C16H10 Pyrene 1AgD2h
1672 C19H16 Triphenylmethane 1AC3
1673 C24H12 Coronene 1A1GD6h
1674 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 NaH- sodium hydride anion nah-  
5 Zn- Zinc atom anion zn-  
6 Zn+ Zinc atom cation zn+  
7 ZnH+ Zinc, protonated znh+  
8 Ti- Titanium atom anion ti-  
9 Ti+ Titanium atom cation ti+  
10 Sn Tin atom sn  
11 Sn+ Tin cation sn+  
12 CH2- methylene anion ch2-  
13 CH4 Methane ch4  
14 CH4+ Methane cation ch4+  
15 SiH2D2 silane-d2 sih2d2  
16 SnH4 Stannane snh4  
17 SiH5+ Silane, protonated sih5+  
18 As Arsenic atomic as  
19 Sb Antimony atom sb  
20 SbH Antimony monohydride sbh  
21 AsH3+ Arsine cation ash3+  
22 SbH3 Stibine sbh3  
23 AsH4+ Arsonium ash4+  
24 NH4 Ammonium radical nh4  
25 PH4 Phosphoranyl radical ph4  
26 Cr Chromium atom cr  
27 Te Tellurium atom te  
28 Te+ Tellurium atom cation te+  
29 TeH Telluryl radical teh  
30 H2O- water anion h2o-  
31 H2O+ water cation h2o+  
32 H2Te Hydrogen Telluride h2te  
33 Mn Manganese atom mn  
34 I Iodine atom iodine  
35 I- Iodine atom anion iodine-  
36 I+ Iodine atom cation iodine+  
37 HI Hydrogen iodide hi  
38 HI+ Hydrogen iodide cation hi+  
39 H2I+ Iodonium h2i+  
40 Fe Iron atom fe  
41 Xe Xenon atom xe  
42 HeLi+ Helium Lithium cation heli+  
43 XeH+ Xenon, protonated xeh+  
44 Co Cobalt atom cobalt  
45 Ni Nickel atom ni  
46 Cu2 Copper diatomic cu2  
47 LiAl Lithium Aluminum lial  
48 B2- Boron diatomic anion b2-  
49 HBBH Diborane(2) hbbh  
50 B2H6+ Diborane cation b2h6  
51 CaC Calcium monocarbide cac  
52 SiGe Silicon Germanium sige  
53 C2H2 Acetylene c2h2  
54 H2CC- vinylidene anion h2cc-  
55 HCCH- acetylene anion c2h2-  
56 Si2H2 disilyne si2h2  
57 CuCH3 monomethyl copper cuch3  
58 C2H4 Ethylene c2h4  
59 Si2H4 Disilene si2h4  
60 LiP Lithium monophosphide lip  
61 MgN Magnesium Nitride mgn  
62 BN- boron nitride anion bn-  
63 BN+ boron nitride cation bn+  
64 TiN Titanium mononitride tin  
65 SbN Antimony nitride sbn  
66 HCN- Hydrogen cyanide anion hcn-  
67 HNC+ hydrogen isocyanide cation hnc+  
68 HCP+ Phosphaethyne cation hcp+  
69 LiNH2 lithium amide linh2  
70 H2NN Isodiazene h2nn  
71 CH2NH+ Methanimine cation ch2nh+  
72 CHNH2 aminomethylene chnh2  
73 CHNH2+ Aminocarbene cation chnh2+  
74 BH2NH2 Boranamine bh2nh2  
75 N2H4 Hydrazine n2h4  
76 CH3NH2 methyl amine ch3nh2  
77 SiH3NH2 Silane, amino sih3nh2  
78 BH3PH3 borane phosphine bh3ph3  
79 N2H7+ ammonia ammonium dimer n2h7+  
80 NaO- sodium oxide anion nao-  
81 LiSe Lithium monoselenide lise  
82 GaS Gallium monosulfide gas  
83 BO+ boron monoxide cation bo+  
84 SiSe Silicon Monoselenide sise  
85 SiSe+ Silicon Monoselenide cation sise+  
86 GeSe Germanium monoselenide gese  
87 O2-- dioxygen dianion o2--  
88 SeO+ selenium monoxide cation seo+  
89 TeO Tellurium monoxide teo  
90 Te2 Tellurium diatomic te2  
91 CaOH Calcium monohydroxide caoh  
92 COH Hydroxymethylidyne coh  
93 HNO- Nitrosyl hydride anion hno-  
94 HNS- Sulfur imide anion hns-  
95 HSO+ Sulfur Monoxide, S-protonated HSO+  
96 SOH Sulfur Hydroxide soh  
97 SOH+ Sulfur Monoxide, protonated soh+  
98 H2CSe Selenoformaldehyde h2cse  
99 H2OO water oxide h2oo  
100 HOSH hydrogen thioperoxide hosh  
101 H2Se2 hydrogen diselenide h2se2  
102 NH2OH+ Hydroxylamine cation nh2oh+  
103 NH2SH Thiohydroxylamine nh2sh  
104 NH3S sulfidoazane nh3s  
105 SiH3OH silanol sih3oh  
106 CH3SeH Methane selenol ch3seh  
107 NH2OH2+ protonated hydroxylamine nh2oh2+  
108 NH3OH+ N-protonated hydroxylamine nh3oh+  
109 H2ONH3 Water Ammonia Dimer h2onh3  
110 NaBr+ sodium bromide cation nabr+  
111 LiI Lithium Iodide lii  
112 NaI Sodium Iodide nai  
113 KI Potassium Iodide ki  
114 ZnF- Zinc monofluoride anion znf-  
115 ZnF+ Zinc monofluoride cation znf+  
116 CaBr Calcium monobromide cabr  
117 BF- Boron monofluoride anion bf-  
118 BF+ Boron monofluoride cation bf+  
119 AlBr Aluminum monobromide albr  
120 AlI Aluminum monoiodide ali  
121 GaBr Gallium monobromide gabr  
122 CF+ carbon monofluoride cation cf+  
123 GeCl+ Germanium monochloride cation gecl+  
124 SiBr+ Silicon monobromide cation sibr+  
125 NF- nitrogen monofluorine anion nf-  
126 NF+ nitrogen monofluoirde cation nf+  
127 PBr Phosphorus monobromide pbr  
128 SbF Antimony monofluoride sbf  
129 SbCl Antimony monochloride sbcl  
130 FO- flourine oxide anion fo-  
131 FO+ fluorine monoxide cation fo+  
132 BrO+ Bromine monoxide cation bro+  
133 SBr Sulfur monobromide radical sbr  
134 SBr+ Sulfur monobromide cation sbr+  
135 IO Iodine monoxide io  
136 SeBr Selenium monobromide sebr  
137 ClF- clorine monofluoride anion clf-  
138 IF Iodine monofluoride if  
139 ICl Iodine monochloride icl  
140 IBr Iodine monobromide ibr  
141 I2 Iodine diatomic i2  
142 I2+ Iodine diatomic cation i2+  
143 HSiF fluorosilylene hsif  
144 HSiCl Chlorosilylene hsicl  
145 HSiBr monobromosilylene hsibr  
146 HOCl+ hypochlorous acid cation hocl+  
147 HOI Hypoiodous acid hoi  
148 FHF Hydrogen difluoride fhf  
149 ClFH+ Chlorine fluoride, F-protonated clfh+  
150 FClH+ Chlorine fluoride, Cl-protonated fclh+  
151 CH2F+ fluoromethyl cation ch2f+  
152 CH2Cl+ chloromethyl cation ch2cl+  
153 NH2Cl chloramine nh2cl  
154 H2F2 Hydrogen fluoride dimer h2f2  
155 CH3F+ methyl fluoride cation ch3f+  
156 CH3Cl+ Methyl chloride cation ch3cl+  
157 GeH3F monofluorogermane geh3f  
158 GeH3Cl monochlorogermane geh3cl  
159 CH3I methyl iodide ch3i  
160 SiH3I Silyl Iodide sih3i  
161 NH3Cl+ protonated monochloroammonia nh3cl+  
162 CH3ClH+ methyl chloride, protonated ch3clh+  
163 NH4Cl Ammonium chloride nh4cl  
164 LiNe+ Lithium Neon cation line+  
165 SiC2 Silicon dicarbide sic2  
166 C3H6 Cyclopropane c3h6  
167 CH2CHCH3 Propene propene  
168 Si3H8 trisilane si3h8  
169 CuCN Copper cyanide cucn  
170 AlCN Aluminum monocyanide alcn  
171 AlNC Aluminum isocyanide alnc  
172 CNN Diazocarbene cnn  
173 N3- azide anion n3-  
174 HCNN diazomethyl radical hcnn  
175 HN3+ Hydrazoic acid cation hn3+  
176 CH2N2 diazirine ch2n2  
177 CH2NN diazomethane ch2nn  
178 HNNNH+ 1,2-Triazadienium n2h3+  
179 NH2NN+ hydrazoic acid, protonated nh2nn+  
180 CH3CN- acetonitrile anion ch3cn-  
181 CH3CN+ Acetonitrile cation ch3cn+  
182 HCNCH2+ 2H-Azirine cation hcnch2+  
183 NH2CNH+ cyanamide, cn protonated nh2cnh+  
184 NH3CN+ cyanamide, amine protonated nh3cn+  
185 NHCHNH2 aminomethanimine cn2h4  
186 C2H5N Aziridine c2h5n  
187 NH2BHNH2 diaminoborane nh2bhnh2  
188 CH3NHCH3 Dimethylamine ch3nhch3  
189 NH2CH2NH3+ diaminoethane, protonated pdam  
190 Na2S Sodium sulfide na2s  
191 LiO2 Lithium dioxide lio2  
192 NaO2 Sodium superoxide nao2  
193 CO2 Carbon dioxide co2  
194 CO2- Carbon dioxide anion co2-  
195 CS2 Carbon disulfide cs2  
196 CS2+ Carbon disulfide cation cs2+  
197 SCSe Carbon sulfide selenide scse  
198 SCTe Carbon sulfide Telluride scte  
199 NSO sulfinyl amidogen NSO  
200 SNO Nitrogen oxide sulfide sno  
201 TeO2 Tellurium Dioxide teo2  
202 CS2H+ Carbon disulfide, protonated cs2h+  
203 HNCO Isocyanic acid hnco  
204 HNCS Isothiocyanic acid hncs  
205 HSCN thiocyanic acid hscn  
206 HNNO nitrosoazane hnno  
207 C2H2O Oxirene oxirene  
208 CH2CS Thioketene ch2cs  
209 CH2O2 Dioxirane diox  
210 CH3CO- Acetyl anion ch3co-  
211 CHSNH2 thioformamide chsnh2  
212 NHCHSH Methanimidothioic acid nhchsh  
213 C2H4O Ethylene oxide c2h4o  
214 C2H4O+ ethylene oxide cation c2h4o+  
215 CH3CHO+ acetaldehyde cation ch3cho+  
216 H2COCH2+ Methyl, (methyleneoxoniumyl)- h2coch2+  
217 CH2CHSH Ethenethiol ch2chsh  
218 NH2CHOH+ Formamide, O-protonated nh2choh+  
219 NH3CHO+ Formamide, N-Protonated nh3cho+  
220 CH3SSH Hydrogen methyl disulfide ch3ssh  
221 HSCH2SH Methanedithiol ch4s2  
222 H2OH2CO water formaldehyde dimer h2oh2co  
223 NH2CH2OH aminomethanol nh2ch2oh  
224 CH3CH2OH Ethanol etoh  
225 CH3OCH3 Dimethyl ether meome  
226 CH3SCH3+ dimethyl sulfide cation mesme+  
227 CH3OHH2O methanol water dimer ch3ohh2o  
228 H2OCH3OH water methanol dimer h2och3oh  
229 ICN Cyanogen iodide icn  
230 FBO Boron monofluoride monoxide fbo  
231 BeBr2 Beryllium bromide bebr2  
232 CaBr2 Calcium dibromide cabr2  
233 OPCl Phosphorus oxychloride opcl  
234 INO Nitrosyl iodide ino  
235 FOO Dioxygen monofluoride radical foo  
236 FOO+ Fluorine dioxide cation foo+  
237 BrOO Bromine dioxide broo  
238 PF2 Phosphorus difluoride pf2  
239 PF2+ Phosphorus difluoride cation pf2+  
240 SeF2 Selenium difluoride sef2  
241 SeCl2 Selenium Dichloride secl2  
242 SBr2 Sulfur dibromide sbr2  
243 SeBr2 Selenium dibromide sebr2  
244 Br3- tribromide anion br3-  
245 I3- triiodide i3-  
246 SFCl Sulfur chloride fluoride sfcl  
247 CHF2+ difluoromethyl cation chf2+  
248 CHFCl Chlorofluoromethyl radical chfcl  
249 CHFCl+ Chlorofluoromethyl cation chfcl+  
250 CHCl2+ dichloromethyl cation chcl2+  
251 CHBr2 dibromomethyl radical chbr2  
252 NHF2 difluoramine nhf2  
253 NHCl2 dichloroamine nhcl2  
254 CH2F2 Methane, difluoro- ch2f2  
255 SiH2F2 difluorosilane sih2f2  
256 CH2Cl2 Methylene chloride ch2cl2  
257 CH2FI fluoroiodomethane ch2fi  
258 CH2ClI chloroiodomethane ch2cli  
259 CH2BrI bromoiodomethane ch2bri  
260 CH2I2 Diiodomethane ch2i2  
261 CH3MgBr Methyl Magnesium Bromide ch3mgbr  
262 CH2CHF Ethene, fluoro- ch2chf  
263 CH2CHF+ fluoroethene cation ch2chf+  
264 C2H3Cl Ethene, chloro- ch2chcl  
265 C2H3I Vinyl iodide c2h3i  
266 CH2FOH fluoromethanol ch2foh  
267 C2H5F fluoroethane c2h5f  
268 CH3CH2Cl Ethyl chloride c2h5cl  
269 CH3SiFH2 fluoromethylsilane ch3sifh2  
270 C2H5I Ethyl iodide c2h5i  
271 XeF2 Xenon difluoride xef2  
272 C4H4 Tetrahedrane c4h4  
273 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
274 B(CH3)3 trimethylborane bme3  
275 Al(CH3)3 trimethyl aluminum tma  
276 CH3CH(CH3)CH3 Isobutane isobutane  
277 SiH(CH3)3 trimethylsilane trimsi  
278 H2CNCN cyanamide, methylene ch2ncn  
279 HNCCNH Ethenediimine hnccnh  
280 C3H3N acrylonitrile ch2chcn  
281 C2H5CN ethyl cyanide c2h5cn  
282 H2NCHCHNH2 diaminoethylene dae  
283 C3H7N Azetidine azet  
284 C4H8 cyclobutane cbutane  
285 C2H8N2 Ethylenediamine ethdiam  
286 CH3CH(NH2)CH3 2-Propanamine pram2  
287 N(CH3)3 Trimethylamine trimeam  
288 N(SiH3)3 trisilylamine tsa  
289 As(CH3)3 trimethyl arsine tmas  
290 Li2O2 dilithium dioxide li2o2  
291 Na2O2 disodium dioxide na2o2  
292 K2O2 dipotassium dioxide k2o2  
293 CS3-- Carbonotrithioate cs3--  
294 SO3-- Sulfate dianion so3--  
295 S4 Sulfur tetramer s4  
296 TeO3 Tellurium trioxide teo3  
297 HCO3- bicarbonate anion hco3-  
298 C2H2CO cyclopropenone c2h2co  
299 C3H2O Propadienal c3h2o  
300 HCCCHO 2-propynal hcccho  
301 C2H2O2+ Ethanedial cation c2h2o2+  
302 H2CS3 thiocarbonic acid h2cs3  
303 C2H3NO Nitrosoethylene c2h3no  
304 CH3NCO methylisocyante ch3nco  
305 HOCH2CN cyanomethanol hoch2cn  
306 CH3COO- acetate anion ch3coo-  
307 CH3NO2 Methane, nitro- ch3no2  
308 H3AlO3 Aluminum hydroxide h3alo3  
309 C3H4O 2-Propyn-1-ol c107197  
310 CH2CHCHO Acrolein c3h4o  
311 NH2CONH2+ Urea cation urea+  
312 NH2CSNH2 Thiourea thiourea  
313 CH3COOH Acetic acid ch3cooh  
314 CH3OCHO methyl formate ch3ocho  
315 CHOCH2OH hydroxy acetaldehyde haa  
316 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
317 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
318 HCOOHH2O Formic acid water dimer hcoohh2o  
319 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
320 CH2C(OH)NH2 1-amino vinyl alchohol ava  
321 CH3C(OH)=NH Ethaninidic acid eia  
322 CH3CONH2 Acetamide acetamide  
323 CH3CSNH2 Ethanethioamide ch3csnh2  
324 C3H6O Propylene oxide prox  
325 CH3CH2CHO Propanal propanal  
326 CH3COCH3 Acetone acetone  
327 C3H6S Thietane thietane  
328 C2H6O2 1,2-Ethanediol ethdiol  
329 CH3SOCH3 Dimethyl sulfoxide dmso  
330 CH3COHCH3+ acetone, protonated acetoneh+  
331 C3H7OH 1-Propanol proh  
332 CH3CHOHCH3 Isopropyl alcohol isoproh  
333 C3H7SH 1-Propanethiol prsh  
334 CH3CHSHCH3 2-Propanethiol isoprsh  
335 H2OCH3OCH3 water dimethylether dimer h2och3och3  
336 Li2F2 Lithium fluoride dimer li2f2  
337 Na2F2 Sodium Fluoride Dimer na2f2  
338 CF2O Carbonic difluoride f2co  
339 CF2O+ Carbonic difluoride cation f2co+  
340 COFCl Carbonic chloride fluoride cofcl  
341 CCl2O Phosgene cl2co  
342 BClF2 Chlorodifluoroborane bclf2  
343 BCl3+ Boron Trichloride cation bcl3+  
344 AlBr3 Aluminum Bromide albr3  
345 ClO3 Chlorine trioxide clo3  
346 BrO3- Bromate anion bro3-  
347 CF2Cl difluorochloromethyl radical cf2cl  
348 CFCl2 dichlorofluoromethyl radical cfcl2  
349 CBr3 tribromomethyl radical cbr3  
350 SSCl2 Thiothionyl chloride sscl2  
351 SbF3 Antimony Trifluoride sbf3  
352 SbCl3 Antimony Trichloride sbcl3  
353 AsBr3 Arsenic tribromide asbr3  
354 NI3 Nitrogen triiodide ni3  
355 PI3 Phosphorus triiodide pi3  
356 IF3 iodone trifluoride if3  
357 CHF3 Methane, trifluoro- chf3  
358 CHF2Cl difluorochloromethane chf2cl  
359 SiHF3 trifluorosilane sihf3  
360 CHFCl2 fluorodichloromethane chfcl2  
361 CHCl3 Chloroform chcl3  
362 CHF2I difluoroiodomethane chf2i  
363 CHBr2F dibromofluoromethane chbr2f  
364 CHFClI fluorochloroiodomethane chfcli  
365 CHCl2I dichloroiodomethane chcl2i  
366 CHClBr2 Methane, dibromochloro- chclbr2  
367 CHBr3 bromoform chbr3  
368 CHI3 Iodoform chi3  
369 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
370 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
371 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
372 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
373 C2H2Br2 1,1-dibromoethene c2h2br2  
374 CH2FCHO Fluoroacetaldehyde ch2fcho  
375 CH2ClCHO chloroacetaldehyde ch2clcho  
376 CH3COCl Acetyl Chloride ch3cocl  
377 C2H4F2 1,2-difluoroethane c2h4f2  
378 CH3CHF2 Ethane, 1,1-difluoro- ch3chf2  
379 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
380 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
381 CH2CFCH3 2-fluoropropene 2fpro  
382 CH2CHCH2F Allyl Fluoride allylf  
383 CH3CHCHF trans-1-Fluoro-1-propene propene1ft  
384 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
385 CH2FCH2OH 2-fluoroethanol ch2fch2oh  
386 CH3CH2CH2Br n-propyl bromide prbr  
387 CH3CHBrCH3 i-propyl bromide iprbr  
388 C3H9O+ trimethyl oxonium cation c3h9o+  
389 C5H4 pentatetraene ptrene  
390 C5H5- cylopentadienyl anion c5h5-  
391 C5H6 1-Buten-3-yne, 2-methyl- c78808  
392 C5H7 1,3-pentadienyl radical pdyl  
393 C5H8 1,3-Butadiene, 2-methyl- c78795  
394 C5H8 Bicyclo[1.1.1]pentane bcp  
395 C5H8 Cyclopentene c142290  
396 CH3CCCH2CH3 2-Pentyne 2pentyne  
397 CH2CHCH2CH2CH3 1-pentene pentene  
398 C5H12 Butane, 2-methyl- buta2  
399 C5H12 Pentane pentane  
400 Si(CH3)4 tetramethylsilane tms  
401 C3H2N2 Malononitrile c3h2n2  
402 C2H3N3 1H-1,2,4-Triazole c288880  
403 C3H4N2 1H-Pyrazole 1hpyraz  
404 C4H5N 2H-pyrrole pyrrole2  
405 C4H5N 3H-pyrrole pyrrole3  
406 CH2CHCH2CN Allylcyanide ch2chch2cn  
407 C3H6N2 3-Aminopropionitrile c151188  
408 C5H8 Bicyclo[2.1.0]pentane c185944  
409 C5H8 Spiropentane c157404  
410 C4H9N Pyrrolidine pyrrolidine  
411 C3H10N2 1,2-Diaminopropane diampr12  
412 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
413 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
414 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
415 B2O3 diboron trioxide b2o3  
416 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
417 CHOOCHO diformyl ether choocho  
418 C3H3NO Isoxazole isox  
419 C3H3NS Thiazole thiazole  
420 CH3C(O)OO acetyl peroxy radical ch3coo2  
421 C4H4O Furan furan  
422 C4H4O+ Furan cation furan+  
423 C4H4S Thiophene furans  
424 C4H4Se selenophene c4h4se  
425 C3H4O2 β–Propiolactone beta  
426 C3H4O2 2-Propenoic acid propenoic2  
427 C2H4O3 trioxolane124 triox  
428 CH2CHCONH2 Acrylamide c79061  
429 CH5N3S Hydrazinecarbothioamide c79196  
430 H2NCH2COOH Glycine glycine  
431 CH3COOCH3 methyl acetate aame  
432 HCOOC2H5 Ethyl formate faee  
433 C3H7NO dimethylformamide dmf  
434 C3H7NO Propanamide propanam  
435 C2H3OC2H5 Ethene, ethoxy- c109922  
436 C4H8O Furan, tetrahydro- thf  
437 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
438 CH3COCH2CH3 2-Butanone buta2one  
439 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
440 CHOCH2CH2CH3 Butanal butanal  
441 C3H8O2 Methane, dimethoxy- c109875  
442 C3H8O2 Propylene glycol c57556  
443 C3H8S2 1,3-Propanedithiol c109808  
444 C4H10O 1-Propanol, 2-methyl- c78831  
445 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
446 C4H10O Ethoxy ethane etoet  
447 C4H10O+ 1-Butanol cation butanol1+  
448 C2H5SC2H5 Diethyl sulfide etset  
449 C4H9SH 1-Butanethiol bush  
450 TiCl4 Titanium tetrachloride ticl4  
451 CF4 Carbon tetrafluoride cf4  
452 CF3Cl Methane, chlorotrifluoro- cf3cl  
453 CF2Cl2 difluorodichloromethane cf2cl2  
454 CFCl3 Trichloromonofluoromethane cfcl3  
455 CCl4 Carbon tetrachloride ccl4  
456 CCl4+ Carbon tetrachloride cation ccl4+  
457 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
458 CBrCl2F bromodichlorofluoromethane cbrcl2f  
459 CF3I trifluoroiodomethane cf3i  
460 CBrCl3 Methane, bromotrichloro- cbrcl3  
461 CBr2F2 Methane, dibromodifluoro- cbr2f2  
462 CBr2ClF dibromochlorofluoromethane cbr2clf  
463 CCl3I trichloroiodomethane ccl3i  
464 CFClBrI fluorochlorobromoiodomethane cfclbri  
465 CF2I2 difluorodiiodomethane cf2i2  
466 CCl2I2 dichlorodiiodomethane ccl2i2  
467 CBr3I tribromoiododmethane cbr3i  
468 GeBr4 Germanium tetrabromide gebr4  
469 CI4 tetraiodomethane ci4  
470 SiI4 silicon tetraiodide sii4  
471 SeF4 Selenium tetrafluoride sef4  
472 SCl4 Sulfur tetrachloride scl4  
473 C2HF3 Trifluoroethylene c2hf3  
474 C2HF3+ Trifluoroethylene cation c2hf3+  
475 CHClCCl2 Trichloroethylene chclccl2  
476 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
477 CH2ClCCCl 1,3-dichloropropyne ch2clcccl  
478 CHClCCHCl 1,3-dichloroallene chclcchcl  
479 CHCl2CCH 3,3-dichloropropyne chcl2cch  
480 CHCl2CHO dichloroacetaldehyde chcl2cho  
481 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
482 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
483 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
484 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
485 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
486 NH3BCl3 Amminetrichloroboron nh3bcl3  
487 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
488 C3H5ClO Oxirane, (chloromethyl)- c106898  
489 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
490 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
491 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
492 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
493 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
494 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
495 C4H9F 1-fluorobutane butaf1  
496 CH3CHFCH2CH3 2-fluorobutane butaf2  
497 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
498 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
499 XeF4 Xenon tetrafluoride xef4  
500 C2H2N2O Furazan furazan  
501 C6H6 Prismane prismane  
502 C6H6 3,4-Dimethylenecyclobutene cb34m  
503 C6H6 Benzene benzene  
504 C6H6 Dewar Benzene dewar  
505 C6H6+ Benzene cation c6h6+  
506 C6H8 1,3-Cyclohexadiene cyhexadiene13  
507 C6H10 cyclohexene cyclohexene  
508 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
509 C6H12 2,3-dimethyl-but-2-ene tmeet  
510 C6H12 3-methylenepentane c760214  
511 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
512 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
513 C6H12 Cyclohexane cyclohexane  
514 C6H12 Cyclopentane, methyl- c96377  
515 C6H14 Butane, 2,2-dimethyl- buta22  
516 C6H14 Butane, 2,3-dimethyl- buta23  
517 C6H14 Hexane hexane  
518 C6H14 Pentane, 2-methyl- penta2  
519 C6H14 Pentane, 3-methyl- penta3  
520 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
521 C2H2N4 sym-tetrazine ttz  
522 C3H3N3 1,3,5-Triazine triazine135  
523 C4H4N2 1,3-Diazine diazine13  
524 C4H4N2 Pyrazine pyrazine  
525 C4H4N2 Pyridazine pyridazine  
526 C4H4N2 Succinonitrile c110612  
527 C5H5N E-2,4-pentadienenitrile bdcn  
528 C5H5N Pyridine pyridine  
529 C5H7N 1H-Pyrrole, 1-methyl- c96548  
530 C5H9N Pentanenitrile c110598  
531 C5H11N Piperidine piper  
532 Li2CO3 Lithium Carbonate li2co3  
533 C3H2O3 vinylene carbonate vica  
534 C4H4O2 2(5H)-Furanone furanone  
535 C4H6O2 γ–Butyrolactone c96480  
536 C4H6O2 2-Propenoic acid, methyl ester c96333  
537 C4H7NO Methacrylamide c79390  
538 HCONH2CN2H4 formamide aminomethanimine dimer d13  
539 CH3CH(NH2)COOH Alanine alanine  
540 CH3NHCH2COOH Sarcosine sarcosine  
541 NH2CH2CH2COOH β–alanine betaalanine  
542 NH2COOC2H5 Urethane urethane  
543 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
544 C4H8O2 1,4-Dioxane dioxan14  
545 C3H8O3 1,2,3-Propanetriol glycerin  
546 C5H10O 2H-Pyran, tetrahydro- c142687  
547 C5H10O 2-Pentanone mpk  
548 C5H10O 3-Pentanone dek  
549 C5H10O Cyclopentanol c96413  
550 C5H10O Pentanal pal  
551 C4H10O2 1,3-Butanediol budiol13  
552 C4H10O2 1,4-Butanediol budiol14  
553 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
554 C4H10OS Diethyl sulfoxide c70291  
555 C5H12O 1-Butanol, 2-methyl- c137326  
556 C5H12O 1-Butanol, 3-methyl- c123513  
557 C5H12O 1-Pentanol pentanol1  
558 C5H12S 1-Pentanethiol c110667  
559 C5H12S 2-Butanethiol, 2-methyl- c1679090  
560 C4F2 difluorobutadiyne c4f2  
561 CF3CN Acetonitrile, trifluoro- cf3cn  
562 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
563 C2F4 Tetrafluoroethylene c2f4  
564 C2F4+ Tetrafluoroethylene cation c2f4+  
565 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
566 C2FCl3 fluorotrichloroethene c2fcl3  
567 C2Cl4 Tetrachloroethylene c2cl4  
568 C2Br4 tetrabromoethene c2br4  
569 CF3OF Trifluoromethylhypofluorite cf3of  
570 SiF5- silicon pentafluoride anion sif5-  
571 SbCl5 Antimony pentachloride sbcl5  
572 IF5 pentafluoroiodine if5  
573 CF3CHO trifluoroacetaldehyde cf3cho  
574 CCl3CHO trichloroacetaldehyde ccl3cho  
575 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
576 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
577 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
578 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
579 C4H8Cl2 1,4-Dichlorobutane c110565  
580 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
581 C6H5CH3 toluene toluene  
582 C7H8 cycloheptatriene cht  
583 C7H8 Norbornadiene norbor  
584 C7H8 Quadricyclane qucy  
585 C7H12 Norbornane nor  
586 C7H16 heptane heptane  
587 CH(CN)3 tricyanomethane mecn3  
588 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
589 C6H7N 2-Methylpyridine mp  
590 C6H5NH2 aniline aniline  
591 C6H13N 2-Methylpiperidine pip2m  
592 C6H13N cyclohexanamine cham  
593 N2O5 Dinitrogen pentoxide n2o5  
594 C4H2O3 Maleic Anhydride malan  
595 C5H5NO 2-Pyridinol c109104  
596 C5H5NO 3-Pyridinol c109002  
597 C6H5OH phenol phenol  
598 C6H5SH Benzenethiol phsh  
599 C5H8O2 Acetylacetone acac  
600 C4H8O2S Sulfolane sulfolane  
601 CH(C2H3)3 trivinyl methane tvm  
602 C6H10O cyclohexanone chexo  
603 C6H12O hexanal c6h12o  
604 F2CCCF2 tetrafluoroallene pfa  
605 CF3COCl trifluoroacetyl chloride cf3cocl  
606 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
607 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
608 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
609 CCl3CHCl2 pentachloroethane ccl3chcl2  
610 C6H5Cl chlorobenzene bzcl  
611 C6H5Br bromobenzene bzbr  
612 C6H5CHCH2 Styrene styrene  
613 C8H8 cubane cubane  
614 C6H5CH2CH3 Ethylbenzene etbz  
615 CH3C6H4CH3 meta-xylene mxylene  
616 CH3C6H4CH3 paraxylene pxylene  
617 C8H18 Octane c8h18  
618 C6H5CN phenyl cyanide phcn  
619 C6H12N2 Triethylenediamine ted  
620 C4O4-- squarate dianion c4o4--  
621 C6H4O2 parabenzoquinone pbq  
622 C4H4N2O2 Uracil uracil  
623 C6H5CHO benzaldehyde benzal  
624 C6H5OCH3 Anisole anisole  
625 C6H12O2 Hexanoic acid hexa  
626 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
627 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
628 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
629 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
630 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
631 C2F6 hexafluoroethane c2f6  
632 C2Cl6 hexachloroethane c2cl6  
633 IF7 Iodine heptafluoride if7  
634 C6H4F2 metadifluorobenzene mdfb  
635 C6H4F2 orthodifluorobenzene odfb  
636 C8H7N Indole indole  
637 C6H5NO2 Nitrobenzene c6h5no2  
638 C6H5COOH benzoic acid benzo  
639 C10H8 naphthalene naph  
640 C10H10 bullvalene bullv  
641 C10H16 adamantane adamantane  
642 C3F8 perfluoropropane c3f8  
643 Fe(CO)5 Iron pentacarbonyl ipc  
644 Fe(C5H5)2 ferrocene fecp2  
645 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
646 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
647 C12H8 Acenaphthylene acenaph  
648 C12H10 biphenyl biphenyl  
649 C6F6 hexafluorobenzene c6f6  
650 C13H10 Fluorene fluorene  
651 C14H10 Anthracene anth  
652 C14H10 Phenanthrene phenanthrene  
653 C18H12 Tetracene tetracene