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

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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 diatomic cation 1
279 K2 Potassium diatomic 1ΣgD∞h
280 LiBe Lithium Beryllium 2ΣC∞v
281 LiMg Lithium magnesium 2ΣC∞v
282 NaBe Sodium Beryllium 2ΣC∞v
283 NaMg Sodium Magnesium 2ΣC∞v
284 Be2 Beryllium diatomic 1ΣgD∞h
285 Be2 Beryllium diatomic 3ΠgD∞h
286 Be2- Beryllium diatomic anion 2ΠuD∞h
287 Be2+ Beryllium diatomic cation 2ΣuD∞h
288 BeMg Beryllium Magnesium 1ΣC∞v
289 Mg2 Magnesium diatomic 1ΣgD∞h
290 Mg2- magnesium diatomic anion 2ΠUD∞h
291 Mg2+ magnesium diatomic cation 2ΣuD∞h
292 Ca2 Calcium diatomic 1ΣGD∞h
293 LiB Lithium boride 3ΠC∞v
294 NaAl Sodium aluminum 1ΣC∞v
295 BeB Beryllium monoboride 2ΠC∞v
296 B2 Boron diatomic 3ΣgD∞h
297 B2 Boron diatomic 1ΣgD∞h
298 B2 Boron diatomic 5ΣuD∞h
299 B2+ Boron diatomic cation 2ΠD∞h
300 BAl Boron Aluminum 3ΣC∞v
301 Al2 Aluminum diatomic 3ΣgD∞h
302 Al2 Aluminum diatomic 1ΣgD∞h
303 Al2- aluminum diatomic anion 4ΣgD∞h
304 Al2+ aluminum diatomic cation 2ΣgD∞h
305 BGa Boron Gallium 3ΣC∞v
306 AlGa Aluminum Gallium 3ΣC∞v
307 AlGa Aluminum Gallium 1ΣC∞v
308 Ga2 Gallium diatomic 3Piu 
309 LiBH4 Lithium borohydride 1A1C3v
310 B2H4 Diborane(4) D2d 1A1D2d
311 HBHHBH Diborane(4) C2V 1A1C2v
312 B2H6 Diborane 1AgD2h
313 Al2H6 dialane 1AGD2h
314 Ga2H6 digallane 1AGD2h
315 LiC Lithium Carbide 4ΣC∞v
316 BeC Beryllium Carbide 3Σ-C∞v
317 BeC Beryllium Carbide   
318 BC boron monocarbide 4Σ-C∞v
319 BC- boron monocarbide anion 3ΠuC∞v
320 BC- boron monocarbide anion 1Σg+C∞v
321 BC+ boron monocarbide cation 3ΣC∞v
322 BC+ boron monocarbide cation 1ΣC∞v
323 AlC Aluminum carbide 4ΣC∞v
324 BSi Boron silicide 4ΣC∞v
325 BSi Boron silicide 2ΣC∞v
326 C2 Carbon diatomic 1Σg+D∞h
327 C2 Carbon diatomic 3ΠuD∞h
328 C2- carbon diatomic anion 2ΣgD∞h
329 C2+ carbon diatomic cation 4ΣgD∞h
330 SiC silicon monocarbide 3ΣC∞v
331 SiC silicon monocarbide 1ΣC∞v
332 SiC- silicon monocarbide anion 2ΣgC∞v
333 SiC+ silicon monocarbide cation 2ΠC∞v
334 Si2 Silicon diatomic 3ΣgD∞h
335 Si2 Silicon diatomic 1ΣgD∞h
336 Si2- silcon diatomic anion 2ΣgD∞h
337 Si2+ silcon diatomic cation 2ΠD∞h
338 GeC Germanium monocarbide 1ΣC∞v
339 GeC Germanium monocarbide   
340 Ge2 Germanium diatomic 3ΣgD∞h
341 C2H Ethynyl radical 2ΣC∞v
342 C2H Ethynyl radical   
343 C2H- Ethynyl anion 1ΣC∞v
344 C2H+ Ethynyl cation 3ΠC∞v
345 C2H+ Ethynyl cation 1ΣC∞v
346 ZnCH2 Zinc methylene 3B1C2v
347 ZnCH2 Zinc methylene 1A1C2v
348 ZnCH2 Zinc methylene 1A'Cs
349 C2H2+ acetylene cation 2ΠuD∞h
350 CCH2 vinylidene 1A1C2v
351 CCH2 vinylidene 3B2C2v
352 CH3Li methyl lithium 1A1C3v
353 ZnCH3 Zinc monomethyl 2A1C3v
354 CH2BH methyleneborane 1A1C2v
355 C2H3 vinyl 2A'Cs
356 C2H3- vinyl anion 1A'Cs
357 C2H3+ vinyl cation 1A1C2V bridging H
358 C2H4- Ethylene anion 2AgC2h
359 C2H4+ Ethylene cation 2B3D2
360 CH3CH methylmethylene 3A"Cs
361 CH2SiH2 silaethylene 1A1C2v
362 CH3BH2 methylborane 1A'Cs
363 C2H5 Ethyl radical 2A'Cs
364 C2H5- Ethyl anion 1A'Cs
365 C2H5+ Ethyl cation 1A1C2v
366 C2H6 Ethane 1A1gD3d
367 C2H6 Ethane 1A1'D3h
368 C2H6+ ethane cation 2BgC2h
369 C2H6+ ethane cation 2AgCi
370 CH3SiH3 methyl silane 1A1C3
371 Si2H6 disilane 1EuD3d
372 GeH3CH3 methyl germane 1A1C3v
373 C2H7+ Ethane, protonated 1AC2
374 LiN Lithium Nitride 3ΣC∞v
375 LiN Lithium Nitride 1ΣC∞v
376 LiN+ Lithium Nitride cation 4ΣC∞v
377 BeN Beryllium mononitride 4ΣC∞v
378 BeN Beryllium mononitride 2ΠC∞v
379 BeN- Beryllium mononitride anion 1ΣC∞v
380 BeN+ Beryllium mononitride cation 3ΣC∞v
381 BeN+ Beryllium mononitride cation 1ΣC∞v
382 AlN- aluminum mononitride anion 2ΣC∞v
383 AlN+ aluminum mononitride cation 2ΠC∞v
384 BP Boron monophosphide 3ΠC∞v
385 BP Boron monophosphide 1ΣC∞v
386 AlP Aluminum monophosphide 3ΣC∞v
387 AlP Aluminum monophosphide 3ΠC∞v
388 AlP Aluminum monophosphide 1ΣC∞v
389 GaN Gallium mononitride 3ΠC∞v
390 GaN Gallium mononitride 1ΣC∞v
391 GaP Gallium monophosphide 3ΣC∞v
392 GaP Gallium monophosphide 1ΣC∞v
393 GaAs Gallium arsenide 3Π 
394 GaAs Gallium arsenide 1Σ 
395 BN boron nitride 3ΠC∞v
396 BN boron nitride 1ΣC∞v
397 AlN Aluminum nitride 3ΠiC∞v
398 AlN Aluminum nitride 1ΣC∞v
399 CN Cyano radical 2ΣC∞v
400 CN- cyanide anion 1ΣC∞v
401 CN+ Cyano cation 1ΣC∞v
402 CP Carbon monophosphide 2ΣC∞v
403 CP- carbon monophosphide anion 1ΣC∞v
404 CP+ carbon monophosphide cation 3ΣC∞v
405 CP+ carbon monophosphide cation 1ΣC∞v
406 SiN Silicon nitride 2ΣC∞v
407 SiN- silicon mononitride anion 1ΣC∞v
408 SiN+ silicon mononitride cation 3ΠC∞v
409 SiP Silicon monophosphide 2ΠC∞v
410 SiP- Silicon monophosphide anion 1ΣC∞v
411 SiP+ Silicon monophosphide cation 3ΣC∞v
412 SiP+ Silicon monophosphide cation 1ΣC∞v
413 N2 Nitrogen diatomic 1ΣgD∞h
414 N2- nitrogen diatomic anion 2ΠgD∞h
415 N2+ diatomic nitrogen cation 2ΣgD∞h
416 PN Phosphorus mononitride 1ΣC∞v
417 PN- phosphorus nitride anion 2ΠC∞v
418 PN+ phosphorus nitride cation 2ΠC∞v
419 P2 Phosphorus diatomic 1ΣgD∞h
420 P2- phosphorus diatomic anion 2ΠgD∞h
421 P2+ phosphorus diatomic cation 2ΠUD∞h
422 AsN Arsenic mononitride 1ΣC∞v
423 AsP Arsenic monophosphide 1ΣC∞v
424 As2 Arsenic diatomic 1ΣgD∞h
425 HNB hydrogen nitrogen boron 2ΣC∞v
426 HNC hydrogen isocyanide 1ΣC∞v
427 HCN Hydrogen cyanide 1ΣC∞v
428 HCN+ hydrogen cyanide cation 2ΠC∞v
429 HCP Phosphaethyne 1ΣC∞v
430 NNH Dinitrogen monohydride 2A'Cs
431 NNH+ Dinitrogen monohydride cation 1ΣC∞v
432 HPO Hydrogen phosphorus oxide 1A'Cs
433 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
434 HBNH Boranimine 1ΣC∞v
435 CNH2 Aminomethylidyne radical 2B2C2v
436 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
437 H2CN Dihydrogen cyanide radical 2B2C2v
438 H2CN+ hydrocyanonium cation 1A1C2v
439 HCNH methyleneazane 2A'CS cis
440 HCNH methyleneazane 2A'CS trans
441 HCNH+ N-protonated HCN 1ΣC∞v
442 N2H2 (E)-diazene 1AgC2h
443 N2H2 (Z)-Diazene 1A1C2v
444 N2H2+ trans-diazene cation 2AGC2h
445 CH2NH Methanimine 1A'Cs
446 CH2PH Phosphaethene 1A'Cs
447 CH2NH2+ methyleneamine cation 1A1C2v
448 N2H4+ hydrazine cation 2AGC2h
449 P2H4 Diphosphine 1AC2
450 CH3NH2+ methyl amine cation 2A'Cs
451 CH3PH2 Methyl phosphine 1A'Cs
452 N2H5+ protonated hydrazine 1A'Cs
453 BH3NH3 borane ammonia 1A1C3v
454 CH3NH3 methyl ammonium radical 2A1C3v
455 CH3NH3+ protonated methylamine 1A1C3v
456 CH3PH3+ methyl phosphine, protonated 1A1C3v
457 NH3NH3 Ammonia Dimer 1AgC2h
458 NH3NH3 Ammonia Dimer 1A'Cs
459 LiO lithium oxide 2ΣC∞v
460 LiO- lithium oxide anion 1ΣC∞v
461 LiO- lithium oxide anion 3ΣC∞v
462 LiO+ lithium oxide cation 3ΣC∞v
463 LiO+ lithium oxide cation 1ΣC∞v
464 LiS Lithium monosulfide 2ΠC∞v
465 LiS+ Lithium sulfide cation 3ΣC∞v
466 NaO sodium monoxide 2ΣC∞v
467 NaO- sodium oxide anion 1ΣC∞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 SeO+ selenium monoxide cation 2ΠC∞v
559 SeS Selenium monosulfide 3ΣC∞v
560 SeS- selenium monosulfide anion 2ΠC∞v
561 SeS+ selenium monosulfide cation 2ΠC∞v
562 Se2 Selenium diatomic 3ΣgD∞h
563 Se2 Selenium diatomic 1Σg+D∞h
564 Se2- selenium diatomic anion 2ΠD∞h
565 Se2+ selenium diatomic cation 2ΠgD∞h
566 LiOH lithium hydroxide 1ΣC∞v
567 NaOH sodium hydroxide 1ΣC∞v
568 KOH Potassium hydroxide 1ΣC∞v
569 BeOH beryllium monohydroxide 2A'Cs
570 BeOH beryllium monohydroxide 2ΣC∞v
571 MgOH magnesium hydroxide 2A'Cs
572 HBO Boron hydride oxide 1ΣC∞v
573 HBS hydrogen boron sulfide 1ΣC∞v
574 COH+ Carbon Monoxide, protonated 1ΣC∞v
575 HCO Formyl radical 2A'Cs
576 HCO- formyl anion 1A'Cs
577 HCO+ Formyl cation 1ΣC∞v
578 HCS Thioformyl radical 2A'Cs
579 HCS- Thioformyl anion 1A'Cs
580 HCS+ Thioformyl cation 1ΣC∞v
581 HNO Nitrosyl hydride 1A'Cs
582 HNO+ Nitrosyl hydride cation 2A'Cs
583 NOH Hydroxyimidogen 3A"Cs
584 NOH+ O-protonated nitric oxide 2A'Cs
585 HNS Sulfur imide 1A'Cs
586 HNS- Sulfur imide anion 2ACs
587 HO2 Hydroperoxy radical 2A"Cs
588 HO2- Hydroperoxy anion 1A'Cs
589 HO2+ Hydroperoxy cation 3A"Cs
590 HO2+ Hydroperoxy cation 1A'Cs
591 HS2 Thiosulfeno radical 2A"Cs
592 H2CO Formaldehyde 1A1C2v
593 H2CO- formaldehyde anion 2A'Cs
594 H2CO- formaldehyde anion   
595 H2CO+ formaldehyde cation 2B2C2v
596 HOCH hydroxycarbene 1A'CS trans
597 HOCH hydroxycarbene 1A'CS cis
598 H2CS Thioformaldehyde 1A1C2v
599 H2CS- thioformaldehyde anion   
600 H2CS- thioformaldehyde anion   
601 H2CS+ thioformaldehyde cation 2B2C2v
602 H2NO nitroxide 2B1C2v
603 H2NO nitroxide 2A'Cs
604 H2O2 Hydrogen peroxide 1AC2
605 H2O2 Hydrogen peroxide 1AgC2h
606 H2O2+ Hydrogen peroxide cation 2BgC2h
607 H2O2+ Hydrogen peroxide cation 2A1C2v
608 H2S2 Disulfane 1AC2
609 H2S2+ hydrogen disulfide cation 2BgC2h
610 CH2OH Hydroxymethyl radical 2AC1
611 CH2OH+ hydroxymethyl cation 1A'Cs
612 CH3O Methoxy radical 2A'C1
613 CH3O- methoxy anion 1A1C3v
614 CH3O+ Methoxy cation 3A1C3v
615 CH3S thiomethoxy 2A'C3v
616 H2CSH+ Thioformaldehyde, protonated 1A'Cs
617 NH2OH hydroxylamine 1A'Cs
618 NH3O Ammonia Oxide 1A1C3v
619 H2POH Phosphinous acid 1A1'CS trans
620 H2POH Phosphinous acid 1A1'CS cis
621 H3PO Phosphine oxide 1A1C3v
622 H3O2+ hydrogen peroxide, protonated 1A'Cs
623 CH3OH Methyl alcohol 1A'Cs
624 CH3OH- Methyl alcohol anion 2A'Cs
625 CH3OH- Methyl alcohol anion 2A'CS eclipsed
626 CH3OH+ Methyl alcohol cation 2A"Cs
627 CH3OH+ Methyl alcohol cation 2AC1
628 CH3SH Methanethiol 1A'Cs
629 CH3SH+ Methanethiol cation 2A"Cs
630 H2OH2O water dimer 1A'Cs
631 CH3OH2+ Methanol, protonated 1A'Cs
632 CH3SH2+ protonated methylsulfide 1A'Cs
633 H5O2+ Dihydroxonium ion 1AC2
634 LiF lithium fluoride 1ΣC∞v
635 LiCl lithium chloride 1ΣC∞v
636 LiCl- lithium chloride anion 2ΣC∞v
637 LiCl+ lithium chloride cation 2ΠC∞v
638 NaF sodium fluoride 1ΣC∞v
639 NaF- sodium fluoride anion 2ΣC∞v
640 NaF+ sodium fluoride cation 2ΣC∞v
641 KF Potassium Fluoride 1ΣC∞v
642 NaCl Sodium Chloride 1ΣC∞v
643 NaCl- sodium chloride anion 2ΣC∞v
644 NaCl+ sodium chloride cation 2ΠC∞v
645 KCl Potassium Chloride 1ΣC∞v
646 CuF Copper monofluoride 1ΣC∞v
647 LiBr Lithium Bromide 1ΣC∞v
648 LiBr- lithium bromide anion 2ΣC∞v
649 LiBr+ lithium bromide cation 2ΠC∞v
650 CuCl Copper monochloride 1ΣC∞v
651 NaBr Sodium Bromide 1ΣC∞v
652 NaBr- sodium bromide anion 2ΣC∞v
653 NaBr+ sodium bromide cation 2ΠC∞v
654 KBr Potassium Bromide 1ΣC∞v
655 LiF- lithium fluoride anion 2ΣC∞v
656 LiF+ lithium fluoride cation 2ΠC∞v
657 BeF Beryllium monofluoride 2ΣC∞v
658 BeF- Beryllium monofluoride anion 1ΣC∞v
659 BeF+ Beryllium monofluoride cation 1ΣC∞v
660 BeCl beryllium monochloride 2ΣC∞v
661 MgF Magnesium monofluoride 2ΣC∞v
662 MgF- magnesium fluoride anion 1ΣC∞v
663 MgF+ magnesium fluoride cation 1ΣC∞v
664 CaF Calcium monofluoride 2ΣC∞v
665 MgCl magnesium monochloride 2ΣC∞v
666 MgCl- magnesium monochloride anion 1ΣC∞v
667 MgCl+ magnesium monochloride cation 1ΣC∞v
668 CaCl calcium monochloride 2ΣC∞v
669 TiCl Titanium Monochloride 4ΣC∞v
670 ZnF Zinc monofluoride 2ΣC∞v
671 ZnCl Zinc monochloride 2ΣC∞v
672 BeCl- beryllium monochloride anion 1ΣC∞v
673 BeCl+ beryllium monochloride cation 1ΣC∞v
674 BF Boron monofluoride 1ΣC∞v
675 AlF Aluminum monofluoride 1Σ+C∞v
676 AlF- Aluminum monofluoride anion 2ΠC∞v
677 AlF+ Aluminum monofluoride cation 2ΣC∞v
678 BCl boron monochloride 1ΣC∞v
679 BCl- boron monochloride anion 2ΠC∞v
680 BCl+ boron monochloride cation 2ΣC∞v
681 AlCl Aluminum monochloride 1ΣC∞v
682 AlCl- aluminum monochloride anion 2ΠC∞v
683 AlCl+ aluminum monochloride cation 2ΣC∞v
684 ScF Scandium monofluoride 1ΣC∞v
685 BBr Boron monobromide 1ΣC∞v
686 GaF Gallium monofluoride 1ΣC∞v
687 GaF+ Gallium monofluoride cation 2ΣC∞v
688 GaCl Gallium monochloride 1ΣGC∞v
689 GaCl+ Gallium monochloride cation 2ΣC∞v
690 CF Fluoromethylidyne 2ΠC∞v
691 CF- carbon monofluoride anion 3ΣC∞v
692 CF- carbon monofluoride anion 1ΣC∞v
693 CCl carbon monochloride 2ΠC∞v
694 CCl- carbon monochloride anion 3ΣC∞v
695 CCl+ carbon monochloride cation 1ΣC∞v
696 SiF silicon monofluoride 2ΠC∞v
697 SiF- silicon monofluoride anion 3ΣC∞v
698 SiF+ silicon monofluoride cation 1ΣC∞v
699 SiCl Clorosilylidyne 2ΠC∞v
700 SiCl- silicon monochloride anion 3ΣC∞v
701 SiCl+ silicon monochloride cation 1ΣC∞v
702 CBr Carbon monobromide 2ΠC∞v
703 GeF+ Germanium monofluoride cation 1ΣC∞v
704 GeCl Germanium monochloride 2ΠC∞v
705 SiBr Silicon monobromide 2ΠC∞v
706 NF nitrogen fluoride 3ΣC∞v
707 NF nitrogen fluoride 1ΣC∞v
708 NCl nitrogen monochloride 3ΣC∞v
709 NCl nitrogen monochloride 1ΣC∞v
710 NCl- nitrogen monochloride anion 2ΠC∞v
711 NCl+ nitrogen monochloride cation 2ΠC∞v
712 PF phosphorus monofluoride 3ΣC∞v
713 PF phosphorus monofluoride 1ΔC∞v
714 PF- phosphorus monofluoride anion 2ΠC∞v
715 PF+ phosphorus monofluoride cation 2ΠC∞v
716 PCl phosphorus chloride 3ΣC∞v
717 PCl phosphorus chloride 1ΣC∞v
718 PCl- phosphorus monochloride anion 2ΠC∞v
719 PCl+ phosphorus monochloride cation 2ΠC∞v
720 AsF Arsenic monofluoride 3ΣC∞v
721 AsF Arsenic monofluoride 1ΔC∞v
722 NBr nitrogen monobromide 3Σ-C∞v
723 AsCl Arsenic monochloride 3ΣC∞v
724 FO Oxygen monofluoride 2ΠC∞v
725 ClO Monochlorine monoxide 2ΠC∞v
726 ClO- chlorine monoxide anion 1ΣC∞v
727 ClO+ chlorine monoxide cation 3ΣC∞v
728 ClO+ chlorine monoxide cation 1ΣC∞v
729 SF Monosulfur monofluoride 2ΠC∞v
730 SF- sulfur monofluoride anion 1ΣC∞v
731 SF+ sulfur monofluoride cation 3ΣC∞v
732 SF+ sulfur monofluoride cation 1ΣC∞v
733 SCl sulfur monochloride 2ΠC∞v
734 SCl- sulfur monochloride anion 1ΣC∞v
735 SCl+ sulfur monochloride cation 3ΣgC∞v
736 SCl+ sulfur monochloride cation 1ΣC∞v
737 BrO Bromine monoxide 2ΠC∞v
738 BrO- Bromine monoxide anion 1ΣC∞v
739 SeF Selenium monofluoride 2ΠC∞v
740 SeCl Selenium monochloride 2ΠC∞v
741 BrCl Bromine monochloride 1ΣC∞v
742 F2 Fluorine diatomic 1ΣgD∞h
743 F2- flourine diatomic anion 2ΣuD∞h
744 F2+ flourine diatomic cation 2ΠgD∞h
745 ClF Chlorine monofluoride 1Σ+C∞v
746 ClF- clorine monofluoride anion 2ΣC∞v
747 ClF+ clorine monofluoride cation 2ΠC∞v
748 Cl2 Chlorine diatomic 1ΣgD∞h
749 Cl2- chlorine diatomic anion 2ΣuD∞h
750 Cl2+ chlorine diatomic cation 2ΠgD∞h
751 BrF Bromine monofluoride 1ΣC∞v
752 BrF- bromine fluoride anion 2ΣC∞v
753 BrF+ bromine fluoride cation 2ΠC∞v
754 BrCl- bromine chloride anion 2ΣC∞v
755 BrCl+ bromine chloride cation 2ΠC∞v
756 Br2 Bromine diatomic 1ΣgD∞h
757 Br2- bromine diatomic anion 2ΣuD∞h
758 Br2+ bromine diatomic cation 2ΠgD∞h
759 HCF Fluoromethylene 1A'Cs
760 HCCl Chloromethylene 1A'Cs
761 HCCl Chloromethylene 3A"Cs
762 CHBr bromomethylene 1A'Cs
763 CHBr bromomethylene 3A"Cs
764 HOF Hypofluorous acid 1A'Cs
765 DOCl Hypochlorous acid-d 1A'Cs
766 HOCl hypochlorous acid 1A'Cs
767 HOBr Hypobromous acid 1A'Cs
768 HOBr+ Hypobromous acid cation 2A"Cs
769 F2H+ Fluorine, protonated 1A'Cs
770 FHF- Hydrogen difluoride anion 1ΣgD∞h
771 Cl2H+ Chlorine, protonated 1A'Cs
772 CH2Br bromomethyl radical 2A'Cs
773 CH2F fluoromethyl radical 2ACs
774 CH2Cl chloromethyl radical 2A'Cs
775 CH2Cl chloromethyl radical 2B1C2v
776 NH2F monofluoroamine 1A'Cs
777 CD3F methylfluoride-d3 1A1C3v
778 CH3F Methyl fluoride 1A1C3v
779 CD3Cl methyl chloride d3 1A1C3v
780 CH3Cl Methyl chloride 1A1C3v
781 SiH3F monofluorosilane 1A1C3v
782 SiH3Cl chlorosilane 1A1C1
783 CH3Br methyl bromide 1A1C3v
784 SiH3Br bromosilane 1A1C3v
785 Ne2 Neon diatomic 1ΣgD∞h
786 Ne2+ Neon diatomic cation 2ΣuD∞h
787 Ar2 Argon diatomic 1SgD∞h
788 Ar2+ Argon diatomic cation 2ΣuD∞h
789 Li3 Lithium trimer 2B2C2v
790 Li3+ Lithium trimer cation 1A1'D3h
791 C3 carbon trimer 1ΣgD∞h
792 C3 carbon trimer 1A1C2v
793 C3+ carbon trimer cation 2ΣuD∞h
794 C3H3 cyclopropenyl radical 2A'Cs
795 C3H3 Propargyl radical 2B1Cs
796 C3H3- Propargyl anion 1A'Cs
797 C3H3+ cyclopropenyl cation 1A1D3h
798 C3H3+ Propargyl cation 1A1C2v
799 CH2CCH2 allene 1A1D2d
800 CH3CCH propyne 1A'C3v
801 C3H5 Allyl radical 2A2C2v
802 C3H5+ Allyl cation 1A1C2v
803 CH3CHCH 1-propenyl radical 2A'Cs
804 Zn(CH3)2 dimethyl zinc 1A1'D3h
805 C3H7 n-Propyl radical 2A"C1
806 C3H7+ cyclopropane, protonated   
807 CH3CHCH3 Isopropyl radical 2AC2
808 CH3CHCH3+ Isopropyl cation 1AC2
809 C3H8 Propane 1A1C2v
810 SiH2(CH3)2 dimethylsilane 1A1C2v
811 LiCN lithium cyanide 1ΣC*V LiCN
812 LiCN lithium cyanide 1A'Cs
813 LiCN lithium cyanide 1ΣC*V LiNC
814 NaCN Sodium Cyanide 1ΣC∞v
815 NaCN Sodium Cyanide 1ACs
816 NaCN Sodium Cyanide 1ΣC∞v
817 KCN Potassium cyanide 1ΣC∞v
818 KCN Potassium cyanide 1ΣC∞v
819 KCN Potassium cyanide 1A'Cs
820 ZnCN Zinc monocyanide 2ΣC∞v
821 ZnNC Zinc isocyanide 2ΣC∞v
822 CN2 3H-Diazirin-3-ylidene 1A1C2v
823 NCN Cyanoimidogen 3ΣgD∞h
824 NCN Cyanoimidogen 1ΣgD∞h
825 N3 azide radical 2ΠgD∞h
826 N3+ azide cation 3ΣgD∞h
827 N3+ azide cation 3ΣC∞v
828 HCCN cyanomethylene 3A"Cs
829 HCCN cyanomethylene 3ΣC∞v
830 HCCN cyanomethylene   
831 HN3 hydrogen azide 1A'Cs
832 HNCNH diiminomethane 1AC2
833 NH2CN cyanamide 1A'Cs
834 NH2CN cyanamide 1A1C2v
835 CH3CN Acetonitrile 1A1C3v
836 CH3NC methyl isocyanide 1A1C3v
837 CHNCH2 2H-Azirine   
838 CHNHCH 1H-Azirine   
839 H2CCNH Ethenimine   
840 H2CNCH methyleneaminomethylene   
841 HCCNH2 Ethynamine   
842 HNCNH2+ diiminomethane, protonated 1A'Cs
843 NCNH3+ Cyanamide, protonated 1A1C3v
844 CH2CHNH vinylazine 2A"CS cis
845 CH2CHNH vinylazine 2A"CS trans
846 CH3CHN methylmethaniminyl radical 2A'Cs
847 CH2CHNH2 aminoethene 1AC1
848 CH2NCH3 N-methylmethanimine 1A'Cs
849 CH3CHNH ethanimine 1A'CS NH up
850 CH3CHNH ethanimine 1A'CS NH down
851 C2H5NH+ Protonated Aziridine 1A1C2v
852 C2H6N+ aziridine, protonated 1A1C2v
853 NH2CH2NH2 diaminomethane 1A1C2v
854 CH3CH2NH2 Ethylamine   
855 CH3PHCH3 dimethylphosphine 1A'Cs
856 (CH3)2NH2+ dimethylammonium cation 1A1C2v
857 CH3CH2NH3+ ethylamine, protonated 1A'Cs
858 Li2O dilithium oxide 1ΣgD∞h
859 Li2O+ dilithium oxide cation 2ΠD∞h
860 Li2S dilithium sulfide 1ΣGD∞h
861 Li2S dilithium sulfide 1A1C2v
862 Na2O disodium monoxide 1ΣgLinear
863 Na2O disodium monoxide 1A1C2v
864 CCO Dicarbon monoxide 3ΣC∞v
865 CCO Dicarbon monoxide 1ΠC∞v
866 CNO- fulminate 1ΣC∞v
867 NCO isocyanato radical 2ΠC∞v
868 NCO- cyanate 1ΣC∞v
869 SCN thiocyanato radical 2ΠC∞v
870 SCN- thiocyanide anion 1ΣC∞v
871 BO2 Boron dioxide 2A'D∞h
872 BO2- Boron dioxide anion 1ΣgD∞h
873 BO2+ Boron dioxide cation 3ΣgD∞h
874 N2O Nitrous oxide 1ΣC∞v
875 N2O- Nitrous oxide anion 2A'Cs
876 N2O+ Nitrous oxide cation 2ΠC∞v
877 NNS Nitrogen sulfide 1ΣC∞v
878 PPO Phosphorus oxide phosphide 1ΣC∞v
879 CO2+ Carbon dioxide cation 2ΠC∞v
880 OCS Carbonyl sulfide 1ΣC∞v
881 OCS+ Carbonyl sulfide cation 2ΠC∞v
882 SiO2 silicon dioxide 1ΣgD∞h
883 CS2- Carbon disulfide anion 2A1C2v
884 TiO2 Titanium dioxide 1A1C2v
885 SiS2 Silicon disulfide 1ΣGD∞h
886 GeO2 Germanium dioxide 1ΣgD∞h
887 OCSe Carbonyl selenide 1ΣC∞v
888 GeS2 Germanium disulfide 1ΣGD∞h
889 CSe2 Carbon diselenide 1A1D∞h
890 NO2 Nitrogen dioxide 2A1C2v
891 NO2- Nitrogen dioxide anion 1A1C2v
892 NO2+ Nitrogen dioxide cation 1ΣGD∞h
893 PO2 Phosphorus dioxide 2A1C2v
894 PO2- Phosphorus dioxide anion 1A1C2v
895 PO2+ Phosphorus dioxide cation 1ΣGD∞h
896 AsO2 Aresenic dioxide 2A1C2v
897 O3 Ozone 1A1Cs
898 O3- Ozone anion 2B1C2v
899 O3+ Ozone cation 2A1C2v
900 SO2 Sulfur dioxide 1A1C2v
901 SO2- Sulfur dioxide anion 2B1C2v
902 SO2+ Sulfur dioxide cation 2A1C2v
903 SSO Disulfur monoxide 1A'Cs
904 S3 Sulfur trimer 1A1C2v
905 S3- Sulfur trimer anion 2B1C2v
906 S3+ Sulfur trimer cation 2B2C2v
907 SeO2 Selenium dioxide 1A1C2v
908 SeO2+ Selenium dioxide cation 2A1C2v
909 HCCO ketenyl radical 2ΠC∞v
910 HCCO ketenyl radical 2A"Cs
911 HCNO fulminic acid 1ΣC∞v
912 HCNO fulminic acid 1A'Cs
913 HOCN cyanic acid 1A'Cs
914 HCO2- formate anion 1A1C2v
915 HNNO+ Nitrous oxide, N-protonated 1A'Cs
916 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
917 HCOO formate neutral radical 2A'Cs
918 HOCO Hydrocarboxyl radical 1A'cis
919 HOCO+ Hydrocarboxyl cation 1A'Cs
920 HNO2 Nitrous acid 1A'Cs
921 HNO2+ nitrous acid cation 2A'Cs
922 O3H+ protonated ozone 1A'Cs
923 SO2H+ protonated sulfur dioxide 1A'Cs
924 CH2CO Ketene 1A1C2v
925 CH2CO+ Ketene cation 2B1C2v
926 HCCOH ethynol 1A'Cs
927 Be(OH)2 Beryllium hydroxide   
928 Be(OH)2 Beryllium hydroxide   
929 Mg(OH)2 Magnesium dihydroxide 1AC2
930 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
931 NH2NO Nitrosamide 1AC1
932 H2COO Dioxymethyl radical 2A'Cs
933 H2COO+ dioxymethyl cation 2A'Cs
934 HCOOH Formic acid 1A'Cs
935 HCOOH Formic acid   
936 H2O3 Hydrogen trioxide 1AC2
937 HSSSH trisulfane 1AC2
938 HSSSH trisulfane 1A'Cs
939 NaOCH3 Sodium methoxide 1A1C3v
940 CH2BOH hydroxy(methylene)borane 1A'Cs
941 BH3CO Borane carbonyl 1A1C3v
942 CH3BO Borane, methyloxo- 1A1C3v
943 CH2CHO Vinyloxy radical 2A"Cs
944 CH2COH+ ketene, protonated   
945 CH3CO Acetyl radical 2A'Cs
946 CH3CO+ acetyl cation 1A1C3v
947 CH2NOH formaldoxime 1A'Cs
948 CH3NO nitrosomethane 1A'Cs
949 CHONH2 formamide 1A'Planar
950 CHONH2 formamide 1ANon-Planar
951 CNOH3 1,2-oxaziridine 1AC1
952 HOCHNH hydroxymethylimine 1A'CS H all up
953 HOCHNH hydroxymethylimine 1A'CS OH down
954 HOCHNH hydroxymethylimine 1A'CS CH up
955 CH2OOH CH2OOH radical 2AC1
956 CH3OO methylperoxy radical 2A"Cs
957 CH3OO- methylperoxy anion 1A'Cs
958 CH3OO+ methylperoxy cation 1A'Cs
959 CH2CHOH ethenol 1A'Cs
960 CH3CHO Acetaldehyde 1A'Cs
961 C2H4S Thiirane 1A1C2v
962 CH3CHS Thioacetaldehyde 1A'C1
963 H2CONH2+ protonated formamide 1A'Cs
964 CH2(OH)2 methanediol 1AC2
965 CH3OOH Methyl peroxide 1AC1
966 C2H4OH+ ethylene oxide, protonated 1A'Cs
967 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
968 CH2CH2OH 2-hydroxy ethyl radical 2AC1
969 CH3CH2O Ethoxy radical 2A'Cs
970 CH3CHOH 1-hydroxy-ethyl radical 2AC1
971 CH3CHOH+ acetaldehyde, protonated 1A'Cs
972 CH3OCH2 methoxymethyl radical 2AC1
973 CH3CH2SH ethanethiol 1A'Cs
974 CH3CH2SH ethanethiol 1AC1
975 CH3SCH3 Dimethyl sulfide 1A1C2v
976 CH3SeCH3 dimethylselenide 1A1C2v
977 CuF2 Copper difluoride 2ΠgD∞h
978 CuF2 Copper difluoride   
979 ZnF2 Zinc difluoride 1ΣGD∞h
980 CNF iso cyanogen fluoride 1ΣC∞v
981 FCN Cyanogen fluoride 1ΣC∞v
982 ClCN chlorocyanogen 1ΣC∞v
983 BrCN Cyanogen bromide 1ΣC∞v
984 BeF2 Beryllium fluoride 1ΣgD∞h
985 MgF2 Magnesium fluoride 1ΣgD∞h
986 BeCl2 Beryllium chloride 1ΣgD∞h
987 MgCl2 Magnesium dichloride 1ΣgC2v
988 CaCl2 Calcium Chloride 1ΣgD∞h
989 ZnCl2 Zinc dichloride 1ΣGD∞h
990 CaF2 Calcium difluoride 1ΣgC2v
991 FCO Carbonyl fluoride 2A'Cs
992 FCO+ Carbonyl fluoride cation 1ΣC∞v
993 ClCO carbonyl monochloride 2A'Cs
994 BF2 Boron difluoride radical 2A1C2v
995 FNO Nitrosyl fluoride 1A'Cs
996 ClNO Nitrosyl chloride 1A'Cs
997 FNS Thionitrosyl fluoride 1A'Cs
998 FSN Thiazyl fluoride 1A'Cs
999 BrNO Nitrosyl bromide 1A'Cs
1000 CF2 Difluoromethylene 1A1D∞h
1001 CF2 Difluoromethylene 3B1C2v
1002 CF2- Difluoromethylene anion 2B1C2v
1003 CF2+ Difluoromethylene cation 2A1C2v
1004 CFCl chlorofluoromethylene 1A'Cs
1005 SiF2 Silicon difluoride 1A1C2v
1006 SiF2 Silicon difluoride 3B1C2v
1007 SiF2+ Silicon difluoride cation 2A1C2v
1008 CCl2 dichloromethylene 1A1C2v
1009 CCl2- dichloromethylene anion 2B1C2v
1010 CCl2+ dichloromethylene cation 2A1C2v
1011 SiCl2 Dichlorosilylene 1A1C2v
1012 GeF2 Germanium difluoride 1A1C2v
1013 GeCl2 Germanium dichloride 1A1C2v
1014 CBr2 dibromomethylene 1A1C2v
1015 CBr2 dibromomethylene 3B1C2v
1016 ClOO chloroperoxy radical 2A"Cs
1017 ClOO+ chloroperoxy cation 1A'Cs
1018 OClO Chlorine dioxide 2B1D∞h
1019 OClO- Chlorine dioxide anion 1A'Cs
1020 OClO+ Chlorine dioxide cation 1A1C2v
1021 ClSO Sulfur chloride oxide 2A"Cs
1022 ClS2 Sulfur chloride 2A"Cs
1023 OBrO Bromine dioxide radical 2B1C2v
1024 NF2 Difluoroamino radical 2B1C2v
1025 NF2+ Difluoroamino cation 1A1C2v
1026 FClO chlorosyl fluoride 1A'Cs
1027 F2O Difluorine monoxide 1A1C2v
1028 ClOF Chlorine hypofluorite 1A'Cs
1029 SF2 sulfur difluoride 1A1C2v
1030 SF2- sulfur difluoride anion 2A'Cs
1031 SF2- sulfur difluoride anion 2ΠD∞h
1032 SF2+ sulfur difluoride cation 2B1C2v
1033 Cl2O Dichlorine monoxide 1A1C2v
1034 SCl2 Sulfur dichloride 1A1C2v
1035 BrOCl Bromine hypochlorite 1A'Cs
1036 BrOBr Bromine oxide 1A1C2v
1037 F3- trifluoride anion 1ΣgD∞h
1038 Cl3- trichloride anion 1ΣgD∞h
1039 HCCF Fluoroacetylene 1ΣC∞v
1040 HCCF+ fluoroacetylene cation 2ΠC∞v
1041 HCCCl Chloroacetylene 1ΣC∞v
1042 HCCBr bromoacetylene 1ΣC∞v
1043 HFCO formyl fluoride 1A'Cs
1044 HFCO+ formyl fluoride cation 2A'Cs
1045 COHCl Formyl chloride 1A'Cs
1046 COHBr Formyl bromide 1A'Cs
1047 BHF2 Difluoroborane 1A1C2v
1048 BHCl2 Borane, dichloro- 1A1C2v
1049 CHCl2 dichloromethyl radical 2B1C2v
1050 CHCl2 dichloromethyl radical 2A'Cs
1051 CHF2 difluoromethyl radical 2ACs
1052 HOClO Chlorous acid 1AC1
1053 CH2FCl fluorochloromethane 1A'Cs
1054 CH2BrF Methane, bromofluoro- 1A'Cs
1055 CH2BrCl Methane, bromochloro- 1A'Cs
1056 CH2Br2 dibromomethane 1A1C2v
1057 SiH2Cl2 dichlorosilane 1A1C2v
1058 C2H3Br vinyl bromide 1A'Cs
1059 CH3OCl methyl hypochlorite 1A'Cs
1060 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1061 CHClCH3 1-chloroethyl radical 2AC1
1062 C2H5Br Ethyl bromide 1A'Cs
1063 KrF2 Krypton difluoride 1ΣGD∞h
1064 B4H10 Tetraborane(10) 1A1C2v
1065 C4 Carbon tetramer 3ΣgD∞h
1066 C4+ Carbon tetramer cation 2ΠgD∞h
1067 C4H2 Diacetylene 1ΣgD∞h
1068 C4H2+ diacetlyene cation 2ΠgD∞h
1069 C2H3CCH 1-Buten-3-yne 1A'C1
1070 C4H4 cyclobutadiene 1AgD2h
1071 H2CCCCH2 Butatriene 1AgD2h
1072 C4H6 1-Methylcyclopropene 1AC1
1073 C4H6 Cyclobutene 1A1C2v
1074 C4H6 Methylenecyclopropane 1A1C2v
1075 CH2CCHCH3 1,2-Butadiene 1A'C1
1076 CH2CHCHCH2 1,3-Butadiene 1AC2
1077 CH3CCCH3 2-Butyne 1A1'D3h
1078 CHCCH2CH3 1-Butyne 1A'Cs
1079 CH3CHCHCH2 methylallyl radical 2A"Cs
1080 C4H8 methylcyclopropane 1A'Cs
1081 CH2CHCH2CH3 1-Butene 1AC1
1082 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1083 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1084 C(CH3)3 Tert-butyl radical 2A"C3v
1085 CH2CH(CH3)2 Isobutyl radical 2A'C1
1086 CH3CHCH2CH3 2-Butyl radical 1AC1
1087 CH3CH2CH2CH3 Butane 1AgAnti
1088 CH3CH2CH2CH3 Butane 1AGauche
1089 Li3N trilithium nitride 1A'D3h
1090 Li3N trilithium nitride 1A1C3v
1091 C2N2 Cyanogen 1ΣgD∞h
1092 C2N2+ Cyanogen cation 2ΠgD∞h
1093 P4 Phosphorus tetramer 1A1Td
1094 As4 Arsenic tetramer 1A1Td
1095 HCCCN Cyanoacetylene 1ΣC∞v
1096 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1097 C3H3N+ acrylonitrile cation 2A"Cs
1098 CH3N3 methyl azide 1A'Cs
1099 NH2CCNH2 Diaminoacetylene 1AC2
1100 NH2CH2CN Aminoacetonitrile 1A'Cs
1101 CH3NHN2+ methyl azide, protonated 1AC1
1102 CH5N3 Guanidine 1AC1
1103 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1104 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1105 CH6N3+ guanidinium 1A1'D3h
1106 CH6N3+ guanidinium 1A1D3
1107 C3H7N Cyclopropylamine 1A'C1
1108 CH7N3 triaminomethane   
1109 CH3NHNHCH3 dimethyl hydrazine 1AC2
1110 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1111 P(CH3)3 trimethylphosphine 1A1C3v
1112 (CH3)3NH+ protonated trimethyl amine   
1113 C3H7NH3+ n-propylamine, protonated 1A'Cs
1114 C3O Tricarbon monoxide 1ΣC∞v
1115 B2O2 Diboron dioxide 1ΣgD∞h
1116 ONNO NO dimer 1A1cis C2V
1117 S2N2 Disulfur dinitride 1AGD2h
1118 CO3-- carbonate 1A1'D3h
1119 NO3 Nitrogen trioxide 2A1'all bonds equal
1120 NO3- nitrate anion 1A1'D3h
1121 NO3+ nitrogen trioxide cation 1A1C2v
1122 NO3+ nitrogen trioxide cation 1A1'D3h
1123 SO3 Sulfur trioxide 1A1'D3h
1124 SO3- Sulfur trioxide anion 2A1pyramidal
1125 SO3- Sulfur trioxide anion 2A2"planar
1126 SO3+ Sulfur trioxide cation 2A2'D3h
1127 SeO3 selenium trioxide 1A1'D3h
1128 HNO3 Nitric acid 1A'Cs
1129 HSO3 Hydroxysulfonyl radical 2AC1
1130 NH2NO2 nitramide 1A'Cs
1131 C2H2O2 Ethanedial 1AgC2h
1132 H2CO3 Carbonic acid 1A1C2v
1133 H2NO3+ Nitric Acid, Protonated 1A1C2v
1134 H2SO3 Sulfurous acid 1A'Cs
1135 CH3ONO Methyl nitrite 1A'C1
1136 NH2COOH Carbamic acid 1A'Cs
1137 NH2COOH Carbamic acid 1AC1
1138 H3BO3 Boric acid 1A'C3h
1139 H3CO3+ carbonic acid, protonated 1A'C3h
1140 C3H4O allenol 1A'Cs
1141 C3H4O Cyclopropanone 1A1C2v
1142 C3H4O Methylketene 1A'Cs
1143 NH2CONH2 Urea 1AC2
1144 NH2CONH2 Urea 1A'Cs
1145 NH2CONH2 Urea 1A1C2v
1146 C2H4O2 1,3-dioxetane 1AgD2h
1147 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1148 NH3COOH+ protonated Carbamic acid 1A'Cs
1149 CH3COCH2 Acetonyl radical 2A"Cs
1150 CH3CHNOH Acetaldoxime 1A'CS cis
1151 HCONHCH3 N-methylformamide 1A'CS cis
1152 HCONHCH3 N-methylformamide 1A'CS trans
1153 CH5N2O+ urea, N-protonated 1A'Cs
1154 H2NCOHNH2+ urea, protonated 1A'Cs
1155 C2H5OO ethylperoxy radical 2A'Cs
1156 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1157 C3H5OH Cyclopropanol 1AC1
1158 C3H6O 2-Propen-1-ol 1AC1
1159 C3H6O Acetone enol 1A'Cs
1160 C3H6O Oxetane 1A1C2v
1161 C3H6O Oxetane 1A'Cs
1162 CH3COCH3- acetone anion 2A'Cs
1163 C3H6S Thiirane, methyl- 1AC1
1164 CH3CSCH3 Thioacetone 1A1C2v
1165 CH3OOCH3 dimethylperoxide 1AgC2h
1166 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1167 CH3SSCH3 Disulfide, dimethyl 1AC2
1168 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1169 CH3OC2H5 Ethane, methoxy- 1A'Cs
1170 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1171 Na2Cl2 Disodium dichloride 1AgC2h
1172 C2F2 difluoroacetylene 1ΣgD∞h
1173 C2Cl2 dichloroacetylene 1ΣgC2h
1174 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1175 FNO2 Nitryl fluoride 1A1C2v
1176 FONO Nitrosyl hypofluorite 1A'CS cis
1177 ClNO2 Nitryl chloride 1A1C2v
1178 ClONO chlorine nitrite 1A'CS cis
1179 BrONO Bromine nitrite 1A'CS trans
1180 N2F2 (Z)-Difluorodiazene 1A1C2v
1181 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1182 Cl2CS Thiophosgene 1A1C2v
1183 COBr2 Carbonic dibromide 1A1C2v
1184 BF3 Borane, trifluoro- 1A'D3h
1185 BF3- Borane, trifluoro- anion 2A1D3h
1186 BF3- Borane, trifluoro- anion 2A1C3v
1187 BF3+ boron trifluoride cation 2A2'D3h
1188 BF3+ boron trifluoride cation 2B2C2v
1189 BF3+ boron trifluoride cation   
1190 AlF3 Aluminum trifluoride 1A1'D3h
1191 AlF2Cl Aluminum chloride difluoride 1A1C2v
1192 ScF3 Scandium trifluoride 1A1'D3h
1193 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1194 BCl3 Borane, trichloro- 1A1'D3h
1195 GaF3 Gallium trifluoride 1A1'D3h
1196 AlCl3 Aluminum trichloride 1A1'D3h
1197 GaCl3 Gallium trichloride 1A1'D3h
1198 BBr3 Boron tribromide 1A1'D3h
1199 ClO3- chlorate anion 1A1C3v
1200 CF3 Trifluoromethyl radical 2A1C3v
1201 CF3- Trifluoromethyl anion 1A1C3v
1202 CF3+ Trifluoromethyl cation 1A1'D3h
1203 SiF3 Silicon trifluoride radical 2A1C3v
1204 SiF3+ Silicon trifluoride cation 1A1'D3h
1205 CCl3- Trichloromethyl anion 1A1C3v
1206 CCl3+ Trichloromethyl cation 1A1'D3h
1207 SiCl3 trichlorosilyl radical 2A1C3v
1208 SiCl3+ trichlorosilyl cation 1A1'D3h
1209 FOOF Perfluoroperoxide 1AC2
1210 ClO2F Chloryl fluoride 1A'Cs
1211 F2SO Thionyl Fluoride 1A'Cs
1212 ClOOCl Dichlorine dioxide 1AC2
1213 FSSF Difluorodisulfane 1AC2
1214 S2F2 Thio-thionyl fluoride 1A'Cs
1215 SOCl2 thionyl chloride 1A'Cs
1216 SeOCl2 selenium oxychloride 1A'Cs
1217 NF3 Nitrogen trifluoride 1A1C3v
1218 NF3- Nitrogen trifluoride anion 2A1C3v
1219 NF3- Nitrogen trifluoride anion 2ACs
1220 NF3+ Nitrogen trifluoride cation 2A1C3v
1221 PF3 Phosphorus trifluoride 1A1C3v
1222 NCl3 nitrogen trichloride 1A1C3v
1223 AsF3 Arsenic trifluoride 1A1C3v
1224 PCl3 Phosphorus trichloride 1A1C3v
1225 AsCl3 Arsenous trichloride 1A1C3v
1226 NBr3 Nitrogen Tribromide 1A1C3v
1227 PBr3 Phosphorus tribromide 1A1C3v
1228 ClSSCl Disulfur dichloride 1AC2
1229 SF3 Sulfur trifluoride 2A'Cs
1230 ClF3 Chlorine trifluoride 1A1'D3h
1231 ClF3 Chlorine trifluoride 1A1C2v
1232 BrF3 Bromine trifluoride 1A1C2v
1233 HClO3 Chloric Acid 1A'Cs
1234 HClO3 Chloric Acid 1AC1
1235 CDCl3 trichloromethane-d 1A1C3v
1236 CHBrF2 Methane, bromodifluoro- 1A'Cs
1237 SiHCl3 Trichlorosilane 1A1C3v
1238 CHFClBr fluorochlorobromomethane 1AC1
1239 CHBrCl2 Methane, bromodichloro- 1A'Cs
1240 NF3H+ protonated nitrogen trifluoride 1A1C3v
1241 AsF3H+ Arsenic trifluoride, protonated   
1242 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1243 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1244 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1245 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1246 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1247 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1248 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1249 CH3COF Acetyl fluoride 1A'NULL
1250 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1251 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1252 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1253 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1254 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1255 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1256 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1257 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1258 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1259 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1260 CH3CHFCH3 2-Fluoropropane 1A'Cs
1261 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1262 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1263 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1264 B5H9 pentaborane9   
1265 C5H5 cyclopentadienyl radical 2B1C2v
1266 C5H6 1,3-Cyclopentadiene 1A1C2v
1267 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1268 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1269 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1270 C5H6 Cyclopropylacetylene 1A'C1
1271 C5H6 Propellane 1A1D3h
1272 C5H7 cyclopentenyl radical 2A2C2v
1273 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1274 C5H8 1,2-Pentadiene 1A'C1
1275 C5H8 1,3-Pentadiene, (E)- 1A'C1
1276 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1277 C5H8 1,4-Pentadiene 1AC2
1278 C5H8 1-pentyne 1A'Cs
1279 C5H8 2,3-Pentadiene 1AC1
1280 C5H8 Cyclobutane, methylene- 1A'Cs
1281 C5H8 Ethenylcyclopropane 1A'Cs
1282 C5H10 1-Butene, 2-methyl- 1AC1
1283 C5H10 2-Butene, 2-methyl- 1A'Cs
1284 C5H10 2-Pentene, (E)- 1A'Cs
1285 C5H10 2-Pentene, (Z)- 1AC1
1286 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1287 C5H11 2-Methylbut-2-yl radical 1AC1
1288 C5H12 Propane, 2,2-dimethyl- 1A1Td
1289 N2O3 Dinitrogen trioxide 1A'Cs
1290 CH2N4 1H-Tetrazole 1A'Cs
1291 C3H3N2 imidazolyl radical 2B1C2v
1292 C3H3N2- imidizolyl anion 1A1C2v
1293 C4H4N pyrrolide radical 2A2C2v
1294 C4H4N- pyrrolide anion 1A1C2v
1295 C3H4N2 1H-Imidazole 1A'Cs
1296 C3H4N2 2H-Imidazole 1A1C2v
1297 C3H4N2 4H-Imidazole 1A'Cs
1298 C4H5N (E)-2-Butenenitrile 1A'Cs
1299 C4H5N (Z)-2-Butenenitrile 1A'Cs
1300 C4H5N Cyclopropanecarbonitrile 1A'Cs
1301 C4H5N Pyrrole 1A1C2v
1302 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1303 C4H6N+ pyrrole, beta-protonated 1A'Cs
1304 C4H6N+ pyrrole, protonated 1A1C2v
1305 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1306 CH3CH2CH2CN Butanenitrile 1A'Cs
1307 C4H9N Cyclobutylamine 1A'Cs
1308 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1309 NH(C2H5)2 diethylamine 1A'Cs
1310 NC4H12+ tetramethyl ammonium cation 1A1Td
1311 C3O2 Carbon suboxide 1ΣGD∞h
1312 C3O2+ Carbon suboxide cation 2ΠUD∞h
1313 MgCO3 Magnesium Carbonate 1A1C2v
1314 BeCO3 Beryllium Carbonate 1A1C2v
1315 CaCO3 Calcium Carbonate 1A1C2v
1316 ONONO Nitrosyl nitrite 1A1C2v
1317 PO4--- phosphate 1A1Td
1318 SO4-- sulfate 1A1Td
1319 HOONO2 peroxy nitric acid 1AC1
1320 HSO4- bisulfate anion 1A'Cs
1321 C3H2O2 Propiolic acid 1A'Cs
1322 CHOCOOH oxo acetic acid 1A'Cs
1323 H2SO4 Sulfuric acid 1AC1
1324 H2SeO4 Selenic acid 1AC2
1325 C3H3NO Oxazole 1A'Cs
1326 CH3NO3 Methyl nitrate 1A'Cs
1327 H3PO4 Phosphoric Acid 1AC3
1328 CH3COCCH 3-butyn-2-one 1A'Cs
1329 C3H4O2 Methyl glyoxal 1A'Cs
1330 C3H4O2 propanedial 1AC1
1331 C3H4O2 propenalol 1A'Cs
1332 HOCHCCHOH allenediol 1AC2
1333 C2H4O3 1,2,3-trioxolane 1A'Cs
1334 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1335 CH3OCH2CN Methoxyacetonitrile 1AC1
1336 CH3SO2NH2 methanesulfonamide 1A'Cs
1337 C4H6O cis-2-butenal 1ACs
1338 C4H6O Cyclobutanone 1A1C2v
1339 C4H6O Furan, 2,3-dihydro- 1AC1
1340 C4H6O Furan, 2,5-dihydro- 1A1Cs
1341 CH2CHOCHCH2 Vinyl ether 1AC1
1342 CHOCHCHCH3 2-Butenal 1A'Cs
1343 C4H6S Thiophene, 2,3-dihydro- 1AC1
1344 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1345 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1346 CH2CHSCHCH2 Divinyl sulfide   
1347 C2H6N2O Urea, methyl- 1AC1
1348 C3H6O2 1,3-Dioxolane 1AC1
1349 CH3CH2COOH Propanoic Acid 1A'Cs
1350 C2H6O2S Dimethyl sulfone 1A1C2v
1351 CH3SSSCH3 dimethyl trisulfide 1AC2
1352 C4H8O Cyclobutanol 1A'C1
1353 C4H8S Thiophene, tetrahydro- 1AC1
1354 C3H8O2 1,3-Propanediol 1A1C1
1355 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1356 C4H10O 1-Butanol 1A'Cs
1357 C4H10O 2-Butanol, (.+/-.)- 1AC1
1358 C4H10O Methyl propyl ether 1AC1
1359 C4H10O Propane, 2-methoxy- 1A'Cs
1360 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1361 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1362 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1363 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1364 FNO3 Fluorine nitrate 1A'Cs
1365 ClONO2 Chlorine nitrate 1A'Cs
1366 BrONO2 Bromine nitrate 1A'Cs
1367 ClO4- perchlorate anion 1A1Td
1368 BF4- tetrafluoroboron anion 1A1Td
1369 ClFO3 Perchloryl fluoride 1A1Cs
1370 SO2F2 Sulfuryl fluoride 1A1C2v
1371 SO2Cl2 Sulfuryl chloride 1A1C2v
1372 F3NO Nitrogen trifluoride oxide 1A1C3v
1373 F3PO Phosphoryl fluoride 1A1C3v
1374 Cl3PO Phosphoryl chloride 1A1C3v
1375 SiF4 Silicon tetrafluoride 1A1Td
1376 TiF4 Titanium tetrafluoride 1A1Td
1377 CF3Br Bromotrifluoromethane 1A1C3v
1378 GeF4 Germanium tetrafluoride 1A1Td
1379 SiCl4 Silane, tetrachloro- 1A1Td
1380 GeCl4 Germanium Tetrachloride 1A1Td
1381 CBr2Cl2 dibromodichloromethane 1A1C2v
1382 CFBr3 fluorotribromomethane 1A1C3v
1383 CBr3Cl tribromochloromethane 1A1C3v
1384 CBr4 Carbon tetrabromide 1A1Td
1385 SiBr4 Silicon tetrabromide 1A1Td
1386 ClOF3 Chlorine trifluoride oxide 1A'Cs
1387 SF4 Sulfur tetrafluoride 1A1C2v
1388 HClO4 perchloric acid 1ACs
1389 HSO3F Fluorosulfonic acid 1AC1
1390 CF3OH trifluoromethanol 1A'Cs
1391 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1392 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1393 SiCl3CH3 methyltrichlorosilane 1A1C3v
1394 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1395 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1396 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1397 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1398 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1399 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1400 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1401 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1402 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1403 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1404 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1405 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1406 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1407 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1408 NH3BF3 Amminetrifluoroboron 1A1C3v
1409 C6H2 hexatriyne 1ΣgD∞h
1410 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1411 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1412 C6H4 Benzyne 1A1C2v
1413 C6H5 phenyl 2A1C2v
1414 C6H5- phenyl anion 1A1C2v
1415 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1416 C6H6 2,4-Hexadiyne 1A1'D3h
1417 C6H6 Benzvalene 1A1C2v
1418 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1419 C6H6 Trimethylenecycopropane 1A'D3h
1420 C6H7+ benzene, protonated 1A1C2v
1421 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1422 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1423 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1424 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1425 C6H8 1,4-Cyclohexadiene 1AgC2v
1426 C6H8 3-Methylenecyclopentene 1AC1
1427 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1428 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1429 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1430 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1431 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1432 C6H10 1,4-Hexadiene, (E)- 1AC1
1433 C6H10 1,4-Hexadiene, (Z)- 1AC1
1434 C6H10 1,5-Hexadiene 1AgC2
1435 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1436 C6H10 1-Hexyne 1A'Cs
1437 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1438 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1439 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1440 C6H10 2-Hexyne 1A'C1
1441 C6H10 3-Hexyne 1A1C2v
1442 C6H10 Cyclopentene, 1-methyl- 1AC1
1443 C6H10 Cyclopentene, 3-methyl- 1AC1
1444 C6H10 Cyclopentene, 4-methyl- 1AC1
1445 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1446 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1447 C6H12 (E)-2-Hexene 1AC1
1448 C6H12 (E)-3-methylpent-2-ene 1AC1
1449 C6H12 (E)-hex-3-ene 1AGCi
1450 C6H12 (Z)-3-methylpent-2-ene 1AC1
1451 C6H12 (Z)-hex-2-ene 1AC1
1452 C6H12 (Z)-hex-3-ene 1AC2
1453 C6H12 2,3-dimethylbut-1-ene 1A'C2
1454 C6H12 Ethylcyclobutane 1AC1
1455 C6H12 hex-1-ene 1A'Cs
1456 C4N2 2-Butynedinitrile 1ΣgD∞h
1457 C4H2N2 Fumaronitrile 1AgC2h
1458 CH3N5 5-Aminotetrazole 1AC1
1459 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1460 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1461 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1462 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1463 B3N3H6 borazine 1A1'D3h
1464 C6H6 Fulvene 1A1C2v
1465 C5H6N+ Pyridinium 1A1C2v
1466 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1467 C5H7N (E)-2-Pentenenitrile 1A'Cs
1468 C5H7N (E)-3-Pentenenitrile 1AC1
1469 C5H7N (Z)-2-Pentenenitrile 1AC1
1470 C5H7N Cyclobutanecarbonitrile 1A'Cs
1471 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1472 C5H9N Butanenitrile, 2-methyl- 1AC1
1473 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1474 C5H11N Cyclopentanamine 1A'Cs
1475 C4H12N2 1,2-Butanediamine 1AC1
1476 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1477 Na2CO3 Sodium Carbonate 1A1C2v
1478 C2O4-- oxalate anion 1A1D2d
1479 MgSO4 Magnesium Sulfate 1A1C2v
1480 N2O4 Dinitrogen tetroxide 1AgD2d
1481 C2H2O4 Oxalic Acid 1AgC2h
1482 C2H3NO3 Oxamic acid 1A'H out
1483 C2H3NO3 Oxamic acid 1A'H in
1484 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1485 C2H4N2O2 Oxalamide 1AgC2h
1486 C2H4N2S2 Ethanedithioamide 1AGC2h
1487 C2H4CO3 Ethylene carbonate 1A1C2v
1488 C2H4CO3 Ethylene carbonate 1AC2
1489 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1490 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1491 C2H4O4 Formic acid dimer 1AGC2h
1492 C4H5NO 3-Methylisoxazole 1AC1
1493 C4H5NO Isoxazole, 5-methyl- 1AC1
1494 C4H5NS 4-Methylthiazole 1AC1
1495 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1496 C5H6O 2H-Pyran   
1497 C5H6O 2-methylfuran 1A'Cs
1498 C5H6O 3-Methylfuran 1A'Cs
1499 C5H6O Pentadienal   
1500 C5H6S Thiophene, 2-methyl- 1A'Cs
1501 C5H6S Thiophene, 3-methyl- 1A'Cs
1502 C4H6O2 2,3-Butanedione 1AgC2h
1503 C4H6O2 2,3-Butanedione 1AC2
1504 C4H6O2 2,3-Butanedione 1AgCi
1505 C4H6O2 Crotonic Acid 1A'Cs
1506 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1507 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1508 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1509 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1510 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1511 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1512 C4H6OS Vinyl sulfoxide 1A'Cs
1513 CH6N4S Carbonothioic dihydrazide 1AC2
1514 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1515 C2H6N2O2 Dimethylnitroamine 1AC1
1516 C3H6O3 1,3,5-Trioxane 1A1C1
1517 C3H6S3 1,3,5-Trithiane 1A1C3v
1518 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1519 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1520 C4H7NO 2-Pyrrolidinone 1AC1
1521 C4H7NO Ethoxyacetonitrile 1A'Cs
1522 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1523 C3H7ONO Propyl nitrite 1A'Cs
1524 C3H7ONO Propyl nitrite 1AC1
1525 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1526 C5H8O Cyclopentanone 1AC2
1527 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1528 C5H8O Methyl cyclopropyl ketone 1A'Cs
1529 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1530 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1531 NH2CONHC2H5 Urea, ethyl- 1AC1
1532 C4H8O2 1,3-Dioxane 1A'Cs
1533 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1534 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1535 C4H8O2 Ethyl acetate 1A'Cs
1536 C4H8OS s-Ethyl thioacetate 1AC1
1537 C3H8O2S (Methylsulfonyl)ethane 1AC1
1538 C4H9NO Butanamide 1AC1
1539 C4H9NO Propanamide, 2-methyl- 1AC1
1540 C5H10O 2-Butanone, 3-methyl- 1AC1
1541 C5H10O 2-methylbutyraldehyde 1AC1
1542 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1543 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1544 C5H10S 3-Ethylthio-1-propene 1A'C1
1545 C5H10S Cyclopentanethiol 1AC1
1546 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1547 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1548 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1549 C4H10S2 1,4-Butanedithiol 1AgC2h
1550 C4H11NO Diethylhydroxylamine 1A'Cs
1551 C5H12O 2-Butanol, 3-methyl- 1AC1
1552 C5H12O 2-Pentanol 1AC1
1553 C5H12O 3-Pentanol 1AC1
1554 C5H12O Butane, 1-methoxy- 1A'Cs
1555 C5H12O Propane, 1-ethoxy- 1A'Cs
1556 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1557 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1558 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1559 C5H12S 1-Propanethiol, 2,2-dimethyl-   
1560 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1561 C5H12S Butane, 1-(methylthio)- 1A'Cs
1562 C5H12S Ethyl propyl sulfide 1A'Cs
1563 C5H12S Propane, 2-(ethylthio)- 1A'C1
1564 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1565 ClCOClCO Oxalyl chloride 1AGC2h
1566 B2F4 Diboron tetrafluoride 1AGD2h
1567 B2Cl4 Diboron tetrachloride 1A1D2
1568 CF2CCl2 difluorodichloroethylene 1A1C2v
1569 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1570 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1571 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1572 PF5 Phosphorus pentafluoride 1A1'D3h
1573 AsF5 Arsenic pentafluoride 1A1'D3h
1574 PCl5 Phosphorus pentachloride 1A1'C4v
1575 SF5 Sulfur pentafluoride 2A1C4v
1576 SF5+ pentafluoro sulfur cation 1A1'D3h
1577 BrF5 bromine pentafluoride 1A1C4v
1578 ClF5 chlorinepentafluoride 1A1C4v
1579 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1580 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1581 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1582 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1583 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1584 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1585 CF3COOH trifluoroacetic acid 1A'Cs
1586 C4H3ClO Furan, 2-chloro 1A'Cs
1587 C4H3ClO Furan,3-chloro 1A'Cs
1588 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1589 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1590 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1591 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1592 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1593 C5H11Cl Pentane, 1-chloro- 1A'Cs
1594 C4H8O2 Butanoic acid 1AC1
1595 C6H5CH2 benzyl radical 2B1Cs
1596 C7H7 cycloheptatrienyl radical 2A2C2v
1597 C7H7+ cycloheptatrienyl cation 1A1'D7h
1598 C7H14 cycloheptane 1AC2
1599 C7H16 2-methylhexane 1AC1
1600 C7H16 3-methylhexane 1AC1
1601 C6H15N triethylamine 1AC3
1602 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1603 C5H4O2 furfural 1A'OCCO cis
1604 C5H4O2 furfural 1A'OCCO trans
1605 C5H5NO 2(1H)-Pyridinone 1A'Cs
1606 C5H5NO 2(3H)-Pyridinone 1ACs
1607 C5H5NO 2(5H)-Pyridinone 1A'Cs
1608 C5H5NO 3(2H)-Pyridinone 1A'Cs
1609 C5H5NO 3(4H)-Pyridinone 1A'C1
1610 C5H5NO 3(6H)-Pyridinone 1A'Cs
1611 C5H5NO 4(1H)-Pryidinone 1A'Cs
1612 C5H5NO 4(3H)-Pryidinone 1A'Cs
1613 C5H5NO 4-Pyridinol 1A'Cs
1614 C6H6O 2,4-Cyclohexadienone 1ACs
1615 C6H6O 2,5-Cyclohexadienone 1A1C2v
1616 HO2CCHNH2CH2OH Serine 1AC1
1617 C5H8O2 Acetylacetone 1AC2
1618 C7H10 Norbornene   
1619 C6H12O Oxepane   
1620 C3H7OC3H7 di-n-propyl ether 1A1C2v
1621 C3H7OC3H7 di-n-propyl ether 1AC2
1622 CF3COO- trifluoro acetate anion 1A'Cs
1623 CF3COF trifluoroacetyl fluoride 1A'Cs
1624 PF6 Hexafluorophosphate neutral 2B2C2v
1625 PF6- Hexafluorophosphate ion 1A1GOh
1626 SF6 Sulfur Hexafluoride 1A1GOh
1627 SeF6 Selenium hexafluoride 1A1GOh
1628 SF5Cl sulfur chloropentafluoride 1A1C4v
1629 CF3CHF2 pentafluoroethane 1A'Cs
1630 C6H5F Fluorobenzene 1A1C2v
1631 C8H6 Calicene 1A1C2v
1632 C6H5CCH phenylacetylene 1A1C2v
1633 C8H6 benzocyclobutadiene 1A1C2v
1634 C8H6 Pentalene 1AgC2h
1635 C8H8 cyclooctatetraene 1A1D2d
1636 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1637 C8H16 cyclooctane 1A1D4d
1638 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1639 S4N4 Tetrasulfur tetranitride   
1640 S8 Octasulfur 1A1D4d
1641 C5H9NO2 Proline 1AC1
1642 C6H12O2 Methyl pivalate 1AC1
1643 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1644 C4F4 tetrafluorcyclobutadiene 1AGC2h
1645 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1646 C6H4F2 1,4-difluorobenzene 1AgD2h
1647 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1648 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1649 C6H4Cl2 1,4-dichlorobenzene   
1650 C6H5NO nitrosobenzene 1A'Cs
1651 C9H8 Indene 1A'Cs
1652 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1653 C9H12 n-propyl benzene 1A'Cs
1654 C9H20 Nonane 1A1C2v
1655 C(CN)4 tetracyanomethane 1A1Td
1656 C5H4N4 purine 1ACs
1657 C3H3N3O3 cyanuric acid 1A1'D3h
1658 CH3COC6H5 acetophenone 1AC1
1659 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1660 C3F6 hexafluoropropene   
1661 C6H3F3 Benzene trifluoride 123 1A1C2v
1662 C8H18O 1-Octanol   
1663 C10H8 Azulene 1A1C2v
1664 C6N4 Tetracyanoethylene 1AGD2h
1665 C10H22 Decane 1AGC2h
1666 C4F6 perfluorobutadiene 1AgC2h
1667 C4F6 perfluorobutadiene 1AC2
1668 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1669 C12H8 biphenylene 1AgD2h
1670 C12H10 Heptalene 1AC2
1671 C6H12O6 Inositol 1A1GD3d
1672 S2F10 disulphur decafluoride   
1673 C14H14 Bibenzyl 1AC2
1674 C12H10N2 azobenzene 1AGC2h
1675 C6H5COC6H5 benzophenone 1AC2
1676 C16H10 Pyrene 1AgD2h
1677 C19H16 Triphenylmethane 1AC3
1678 C24H12 Coronene 1A1GD6h
1679 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 NaK Sodium Potassium nak  
47 Cu2 Copper diatomic cu2  
48 LiAl Lithium Aluminum lial  
49 B2- Boron diatomic anion b2-  
50 HBBH Diborane(2) hbbh  
51 B2H6+ Diborane cation b2h6  
52 CaC Calcium monocarbide cac  
53 SiGe Silicon Germanium sige  
54 C2H2 Acetylene c2h2  
55 H2CC- vinylidene anion h2cc-  
56 HCCH- acetylene anion c2h2-  
57 Si2H2 disilyne si2h2  
58 CuCH3 monomethyl copper cuch3  
59 C2H4 Ethylene c2h4  
60 Si2H4 Disilene si2h4  
61 LiP Lithium monophosphide lip  
62 MgN Magnesium Nitride mgn  
63 BN- boron nitride anion bn-  
64 BN+ boron nitride cation bn+  
65 TiN Titanium mononitride tin  
66 SbN Antimony nitride sbn  
67 HCN- Hydrogen cyanide anion hcn-  
68 HNC+ hydrogen isocyanide cation hnc+  
69 HCP+ Phosphaethyne cation hcp+  
70 LiNH2 lithium amide linh2  
71 H2NN Isodiazene h2nn  
72 CH2NH+ Methanimine cation ch2nh+  
73 CHNH2 aminomethylene chnh2  
74 CHNH2+ Aminocarbene cation chnh2+  
75 BH2NH2 Boranamine bh2nh2  
76 N2H4 Hydrazine n2h4  
77 CH3NH2 methyl amine ch3nh2  
78 SiH3NH2 Silane, amino sih3nh2  
79 BH3PH3 borane phosphine bh3ph3  
80 N2H7+ ammonia ammonium dimer n2h7+  
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 TeO Tellurium monoxide teo  
89 Te2 Tellurium diatomic te2  
90 CaOH Calcium monohydroxide caoh  
91 COH Hydroxymethylidyne coh  
92 HNO- Nitrosyl hydride anion hno-  
93 HSO+ Sulfur Monoxide, S-protonated HSO+  
94 SOH Sulfur Hydroxide soh  
95 SOH+ Sulfur Monoxide, protonated soh+  
96 H2CSe Selenoformaldehyde h2cse  
97 H2OO water oxide h2oo  
98 HOSH hydrogen thioperoxide hosh  
99 H2Se2 hydrogen diselenide h2se2  
100 NH2OH+ Hydroxylamine cation nh2oh+  
101 NH2SH Thiohydroxylamine nh2sh  
102 NH3S sulfidoazane nh3s  
103 SiH3OH silanol sih3oh  
104 CH3SeH Methane selenol ch3seh  
105 NH2OH2+ protonated hydroxylamine nh2oh2+  
106 NH3OH+ N-protonated hydroxylamine nh3oh+  
107 H2ONH3 Water Ammonia Dimer h2onh3  
108 LiI Lithium Iodide lii  
109 NaI Sodium Iodide nai  
110 KI Potassium Iodide ki  
111 ZnF- Zinc monofluoride anion znf-  
112 ZnF+ Zinc monofluoride cation znf+  
113 CaBr Calcium monobromide cabr  
114 BF- Boron monofluoride anion bf-  
115 BF+ Boron monofluoride cation bf+  
116 AlBr Aluminum monobromide albr  
117 AlI Aluminum monoiodide ali  
118 GaBr Gallium monobromide gabr  
119 CF+ carbon monofluoride cation cf+  
120 GeCl+ Germanium monochloride cation gecl+  
121 SiBr+ Silicon monobromide cation sibr+  
122 NF- nitrogen monofluorine anion nf-  
123 NF+ nitrogen monofluoirde cation nf+  
124 PBr Phosphorus monobromide pbr  
125 SbF Antimony monofluoride sbf  
126 SbCl Antimony monochloride sbcl  
127 FO- flourine oxide anion fo-  
128 FO+ fluorine monoxide cation fo+  
129 BrO+ Bromine monoxide cation bro+  
130 SBr Sulfur monobromide radical sbr  
131 SBr+ Sulfur monobromide cation sbr+  
132 IO Iodine monoxide io  
133 SeBr Selenium monobromide sebr  
134 IF Iodine monofluoride if  
135 ICl Iodine monochloride icl  
136 IBr Iodine monobromide ibr  
137 I2 Iodine diatomic i2  
138 I2+ Iodine diatomic cation i2+  
139 HSiF fluorosilylene hsif  
140 HSiCl Chlorosilylene hsicl  
141 HSiBr monobromosilylene hsibr  
142 HOCl+ hypochlorous acid cation hocl+  
143 HOI Hypoiodous acid hoi  
144 FHF Hydrogen difluoride fhf  
145 ClFH+ Chlorine fluoride, F-protonated clfh+  
146 FClH+ Chlorine fluoride, Cl-protonated fclh+  
147 CH2F+ fluoromethyl cation ch2f+  
148 CH2Cl+ chloromethyl cation ch2cl+  
149 NH2Cl chloramine nh2cl  
150 H2F2 Hydrogen fluoride dimer h2f2  
151 CH3F+ methyl fluoride cation ch3f+  
152 CH3Cl+ Methyl chloride cation ch3cl+  
153 GeH3F monofluorogermane geh3f  
154 GeH3Cl monochlorogermane geh3cl  
155 CH3I methyl iodide ch3i  
156 SiH3I Silyl Iodide sih3i  
157 NH3Cl+ protonated monochloroammonia nh3cl+  
158 CH3ClH+ methyl chloride, protonated ch3clh+  
159 NH4Cl Ammonium chloride nh4cl  
160 LiNe+ Lithium Neon cation line+  
161 SiC2 Silicon dicarbide sic2  
162 C3H6 Cyclopropane c3h6  
163 CH2CHCH3 Propene propene  
164 Si3H8 trisilane si3h8  
165 CuCN Copper cyanide cucn  
166 AlCN Aluminum monocyanide alcn  
167 AlNC Aluminum isocyanide alnc  
168 CNN Diazocarbene cnn  
169 N3- azide anion n3-  
170 HCNN diazomethyl radical hcnn  
171 HN3+ Hydrazoic acid cation hn3+  
172 CH2N2 diazirine ch2n2  
173 CH2NN diazomethane ch2nn  
174 HNNNH+ 1,2-Triazadienium n2h3+  
175 NH2NN+ hydrazoic acid, protonated nh2nn+  
176 CH3CN- acetonitrile anion ch3cn-  
177 CH3CN+ Acetonitrile cation ch3cn+  
178 HCNCH2+ 2H-Azirine cation hcnch2+  
179 NH2CNH+ cyanamide, cn protonated nh2cnh+  
180 NH3CN+ cyanamide, amine protonated nh3cn+  
181 NHCHNH2 aminomethanimine cn2h4  
182 C2H5N Aziridine c2h5n  
183 NH2BHNH2 diaminoborane nh2bhnh2  
184 CH3NHCH3 Dimethylamine ch3nhch3  
185 NH2CH2NH3+ diaminoethane, protonated pdam  
186 Na2S Sodium sulfide na2s  
187 LiO2 Lithium dioxide lio2  
188 NaO2 Sodium superoxide nao2  
189 CO2 Carbon dioxide co2  
190 CO2- Carbon dioxide anion co2-  
191 CS2 Carbon disulfide cs2  
192 CS2+ Carbon disulfide cation cs2+  
193 SCSe Carbon sulfide selenide scse  
194 SCTe Carbon sulfide Telluride scte  
195 NSO sulfinyl amidogen NSO  
196 SNO Nitrogen oxide sulfide sno  
197 TeO2 Tellurium Dioxide teo2  
198 CS2H+ Carbon disulfide, protonated cs2h+  
199 HNCO Isocyanic acid hnco  
200 HNCS Isothiocyanic acid hncs  
201 HSCN thiocyanic acid hscn  
202 HNNO nitrosoazane hnno  
203 C2H2O Oxirene oxirene  
204 CH2CS Thioketene ch2cs  
205 CH2O2 Dioxirane diox  
206 CH3CO- Acetyl anion ch3co-  
207 CHSNH2 thioformamide chsnh2  
208 NHCHSH Methanimidothioic acid nhchsh  
209 C2H4O Ethylene oxide c2h4o  
210 C2H4O+ ethylene oxide cation c2h4o+  
211 CH3CHO+ acetaldehyde cation ch3cho+  
212 H2COCH2+ Methyl, (methyleneoxoniumyl)- h2coch2+  
213 CH2CHSH Ethenethiol ch2chsh  
214 NH2CHOH+ Formamide, O-protonated nh2choh+  
215 NH3CHO+ Formamide, N-Protonated nh3cho+  
216 CH3SSH Hydrogen methyl disulfide ch3ssh  
217 HSCH2SH Methanedithiol ch4s2  
218 H2OH2CO water formaldehyde dimer h2oh2co  
219 NH2CH2OH aminomethanol nh2ch2oh  
220 CH3CH2OH Ethanol etoh  
221 CH3OCH3 Dimethyl ether meome  
222 CH3SCH3+ dimethyl sulfide cation mesme+  
223 CH3OHH2O methanol water dimer ch3ohh2o  
224 H2OCH3OH water methanol dimer h2och3oh  
225 ICN Cyanogen iodide icn  
226 FBO Boron monofluoride monoxide fbo  
227 BeBr2 Beryllium bromide bebr2  
228 CaBr2 Calcium dibromide cabr2  
229 OPCl Phosphorus oxychloride opcl  
230 INO Nitrosyl iodide ino  
231 FOO Dioxygen monofluoride radical foo  
232 FOO+ Fluorine dioxide cation foo+  
233 BrOO Bromine dioxide broo  
234 PF2 Phosphorus difluoride pf2  
235 PF2+ Phosphorus difluoride cation pf2+  
236 SeF2 Selenium difluoride sef2  
237 SeCl2 Selenium Dichloride secl2  
238 SBr2 Sulfur dibromide sbr2  
239 SeBr2 Selenium dibromide sebr2  
240 Br3- tribromide anion br3-  
241 I3- triiodide i3-  
242 SFCl Sulfur chloride fluoride sfcl  
243 CHF2+ difluoromethyl cation chf2+  
244 CHFCl Chlorofluoromethyl radical chfcl  
245 CHFCl+ Chlorofluoromethyl cation chfcl+  
246 CHCl2+ dichloromethyl cation chcl2+  
247 CHBr2 dibromomethyl radical chbr2  
248 NHF2 difluoramine nhf2  
249 NHCl2 dichloroamine nhcl2  
250 CH2F2 Methane, difluoro- ch2f2  
251 SiH2F2 difluorosilane sih2f2  
252 CH2Cl2 Methylene chloride ch2cl2  
253 CH2FI fluoroiodomethane ch2fi  
254 CH2ClI chloroiodomethane ch2cli  
255 CH2BrI bromoiodomethane ch2bri  
256 CH2I2 Diiodomethane ch2i2  
257 CH3MgBr Methyl Magnesium Bromide ch3mgbr  
258 CH2CHF Ethene, fluoro- ch2chf  
259 CH2CHF+ fluoroethene cation ch2chf+  
260 C2H3Cl Ethene, chloro- ch2chcl  
261 C2H3I Vinyl iodide c2h3i  
262 CH2FOH fluoromethanol ch2foh  
263 C2H5F fluoroethane c2h5f  
264 CH3CH2Cl Ethyl chloride c2h5cl  
265 CH3SiFH2 fluoromethylsilane ch3sifh2  
266 C2H5I Ethyl iodide c2h5i  
267 XeF2 Xenon difluoride xef2  
268 C4H4 Tetrahedrane c4h4  
269 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
270 B(CH3)3 trimethylborane bme3  
271 Al(CH3)3 trimethyl aluminum tma  
272 CH3CH(CH3)CH3 Isobutane isobutane  
273 SiH(CH3)3 trimethylsilane trimsi  
274 H2CNCN cyanamide, methylene ch2ncn  
275 HNCCNH Ethenediimine hnccnh  
276 C3H3N acrylonitrile ch2chcn  
277 C2H5CN ethyl cyanide c2h5cn  
278 H2NCHCHNH2 diaminoethylene dae  
279 C3H7N Azetidine azet  
280 C4H8 cyclobutane cbutane  
281 C2H8N2 Ethylenediamine ethdiam  
282 CH3CH(NH2)CH3 2-Propanamine pram2  
283 N(CH3)3 Trimethylamine trimeam  
284 N(SiH3)3 trisilylamine tsa  
285 As(CH3)3 trimethyl arsine tmas  
286 Li2O2 dilithium dioxide li2o2  
287 Na2O2 disodium dioxide na2o2  
288 K2O2 dipotassium dioxide k2o2  
289 CS3-- Carbonotrithioate cs3--  
290 SO3-- Sulfate dianion so3--  
291 S4 Sulfur tetramer s4  
292 TeO3 Tellurium trioxide teo3  
293 HCO3- bicarbonate anion hco3-  
294 C2H2CO cyclopropenone c2h2co  
295 C3H2O Propadienal c3h2o  
296 HCCCHO 2-propynal hcccho  
297 C2H2O2+ Ethanedial cation c2h2o2+  
298 H2CS3 thiocarbonic acid h2cs3  
299 C2H3NO Nitrosoethylene c2h3no  
300 CH3NCO methylisocyante ch3nco  
301 HOCH2CN cyanomethanol hoch2cn  
302 CH3COO- acetate anion ch3coo-  
303 CH3NO2 Methane, nitro- ch3no2  
304 H3AlO3 Aluminum hydroxide h3alo3  
305 C3H4O 2-Propyn-1-ol c107197  
306 CH2CHCHO Acrolein c3h4o  
307 NH2CONH2+ Urea cation urea+  
308 NH2CSNH2 Thiourea thiourea  
309 CH3COOH Acetic acid ch3cooh  
310 CH3OCHO methyl formate ch3ocho  
311 CHOCH2OH hydroxy acetaldehyde haa  
312 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
313 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
314 HCOOHH2O Formic acid water dimer hcoohh2o  
315 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
316 CH2C(OH)NH2 1-amino vinyl alchohol ava  
317 CH3C(OH)=NH Ethaninidic acid eia  
318 CH3CONH2 Acetamide acetamide  
319 CH3CSNH2 Ethanethioamide ch3csnh2  
320 C3H6O Propylene oxide prox  
321 CH3CH2CHO Propanal propanal  
322 CH3COCH3 Acetone acetone  
323 C3H6S Thietane thietane  
324 C2H6O2 1,2-Ethanediol ethdiol  
325 CH3SOCH3 Dimethyl sulfoxide dmso  
326 CH3COHCH3+ acetone, protonated acetoneh+  
327 C3H7OH 1-Propanol proh  
328 CH3CHOHCH3 Isopropyl alcohol isoproh  
329 C3H7SH 1-Propanethiol prsh  
330 CH3CHSHCH3 2-Propanethiol isoprsh  
331 H2OCH3OCH3 water dimethylether dimer h2och3och3  
332 Li2F2 Lithium fluoride dimer li2f2  
333 Na2F2 Sodium Fluoride Dimer na2f2  
334 CF2O Carbonic difluoride f2co  
335 CF2O+ Carbonic difluoride cation f2co+  
336 COFCl Carbonic chloride fluoride cofcl  
337 CCl2O Phosgene cl2co  
338 BClF2 Chlorodifluoroborane bclf2  
339 BCl3+ Boron Trichloride cation bcl3+  
340 AlBr3 Aluminum Bromide albr3  
341 ClO3 Chlorine trioxide clo3  
342 BrO3- Bromate anion bro3-  
343 CF2Cl difluorochloromethyl radical cf2cl  
344 CFCl2 dichlorofluoromethyl radical cfcl2  
345 CCl3 Trichloromethyl radical ccl3  
346 CBr3 tribromomethyl radical cbr3  
347 SSCl2 Thiothionyl chloride sscl2  
348 SbF3 Antimony Trifluoride sbf3  
349 SbCl3 Antimony Trichloride sbcl3  
350 AsBr3 Arsenic tribromide asbr3  
351 NI3 Nitrogen triiodide ni3  
352 PI3 Phosphorus triiodide pi3  
353 IF3 iodone trifluoride if3  
354 CHF3 Methane, trifluoro- chf3  
355 CHF2Cl difluorochloromethane chf2cl  
356 SiHF3 trifluorosilane sihf3  
357 CHFCl2 fluorodichloromethane chfcl2  
358 CHCl3 Chloroform chcl3  
359 CHF2I difluoroiodomethane chf2i  
360 CHBr2F dibromofluoromethane chbr2f  
361 CHFClI fluorochloroiodomethane chfcli  
362 CHCl2I dichloroiodomethane chcl2i  
363 CHClBr2 Methane, dibromochloro- chclbr2  
364 CHBr3 bromoform chbr3  
365 CHI3 Iodoform chi3  
366 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
367 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
368 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
369 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
370 C2H2Br2 1,1-dibromoethene c2h2br2  
371 CH2FCHO Fluoroacetaldehyde ch2fcho  
372 CH2ClCHO chloroacetaldehyde ch2clcho  
373 CH3COCl Acetyl Chloride ch3cocl  
374 C2H4F2 1,2-difluoroethane c2h4f2  
375 CH3CHF2 Ethane, 1,1-difluoro- ch3chf2  
376 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
377 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
378 CH2CFCH3 2-fluoropropene 2fpro  
379 CH2CHCH2F Allyl Fluoride allylf  
380 CH3CHCHF trans-1-Fluoro-1-propene propene1ft  
381 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
382 CH2FCH2OH 2-fluoroethanol ch2fch2oh  
383 CH3CH2CH2Br n-propyl bromide prbr  
384 CH3CHBrCH3 i-propyl bromide iprbr  
385 C3H9O+ trimethyl oxonium cation c3h9o+  
386 C5H4 pentatetraene ptrene  
387 C5H5- cylopentadienyl anion c5h5-  
388 C5H6 1-Buten-3-yne, 2-methyl- c78808  
389 C5H7 1,3-pentadienyl radical pdyl  
390 C5H8 1,3-Butadiene, 2-methyl- c78795  
391 C5H8 Bicyclo[1.1.1]pentane bcp  
392 C5H8 Cyclopentene c142290  
393 CH3CCCH2CH3 2-Pentyne 2pentyne  
394 C5H10 Cyclopentane c287923  
395 CH2CHCH2CH2CH3 1-pentene pentene  
396 C5H12 Butane, 2-methyl- buta2  
397 C5H12 Pentane pentane  
398 Si(CH3)4 tetramethylsilane tms  
399 C3H2N2 Malononitrile c3h2n2  
400 C2H3N3 1H-1,2,4-Triazole c288880  
401 C3H4N2 1H-Pyrazole 1hpyraz  
402 C4H5N 2H-pyrrole pyrrole2  
403 C4H5N 3H-pyrrole pyrrole3  
404 CH2CHCH2CN Allylcyanide ch2chch2cn  
405 C3H6N2 3-Aminopropionitrile c151188  
406 C5H8 Bicyclo[2.1.0]pentane c185944  
407 C5H8 Spiropentane c157404  
408 C4H9N Pyrrolidine pyrrolidine  
409 C3H10N2 1,2-Diaminopropane diampr12  
410 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
411 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
412 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
413 B2O3 diboron trioxide b2o3  
414 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
415 CHOOCHO diformyl ether choocho  
416 C3H3NO Isoxazole isox  
417 C3H3NS Thiazole thiazole  
418 CH3C(O)OO acetyl peroxy radical ch3coo2  
419 C4H4O Furan furan  
420 C4H4O+ Furan cation furan+  
421 C4H4S Thiophene furans  
422 C4H4Se selenophene c4h4se  
423 C3H4O2 β–Propiolactone beta  
424 C3H4O2 2-Propenoic acid propenoic2  
425 C2H4O3 trioxolane124 triox  
426 HOCH2COOH Hydroxyacetic acid hac  
427 CH2CHCONH2 Acrylamide c79061  
428 CH5N3S Hydrazinecarbothioamide c79196  
429 H2NCH2COOH Glycine glycine  
430 CH3COOCH3 methyl acetate aame  
431 HCOOC2H5 Ethyl formate faee  
432 C3H7NO dimethylformamide dmf  
433 C3H7NO Propanamide propanam  
434 C2H3OC2H5 Ethene, ethoxy- c109922  
435 C4H8O Furan, tetrahydro- thf  
436 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
437 CH3COCH2CH3 2-Butanone buta2one  
438 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
439 CHOCH2CH2CH3 Butanal butanal  
440 C3H8O2 Methane, dimethoxy- c109875  
441 C3H8O2 Propylene glycol c57556  
442 C3H8S2 1,3-Propanedithiol c109808  
443 C4H10O 1-Propanol, 2-methyl- c78831  
444 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
445 C4H10O Ethoxy ethane etoet  
446 C4H10O+ 1-Butanol cation butanol1+  
447 C2H5SC2H5 Diethyl sulfide etset  
448 C4H9SH 1-Butanethiol bush  
449 TiCl4 Titanium tetrachloride ticl4  
450 CF4 Carbon tetrafluoride cf4  
451 CF3Cl Methane, chlorotrifluoro- cf3cl  
452 CF2Cl2 difluorodichloromethane cf2cl2  
453 CFCl3 Trichloromonofluoromethane cfcl3  
454 CCl4 Carbon tetrachloride ccl4  
455 CCl4+ Carbon tetrachloride cation ccl4+  
456 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
457 CBrCl2F bromodichlorofluoromethane cbrcl2f  
458 CF3I trifluoroiodomethane cf3i  
459 CBrCl3 Methane, bromotrichloro- cbrcl3  
460 CBr2F2 Methane, dibromodifluoro- cbr2f2  
461 CBr2ClF dibromochlorofluoromethane cbr2clf  
462 CCl3I trichloroiodomethane ccl3i  
463 CFClBrI fluorochlorobromoiodomethane cfclbri  
464 CF2I2 difluorodiiodomethane cf2i2  
465 CCl2I2 dichlorodiiodomethane ccl2i2  
466 CBr3I tribromoiododmethane cbr3i  
467 GeBr4 Germanium tetrabromide gebr4  
468 CI4 tetraiodomethane ci4  
469 SiI4 silicon tetraiodide sii4  
470 SeF4 Selenium tetrafluoride sef4  
471 SCl4 Sulfur tetrachloride scl4  
472 C2HF3 Trifluoroethylene c2hf3  
473 C2HF3+ Trifluoroethylene cation c2hf3+  
474 CHClCCl2 Trichloroethylene chclccl2  
475 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
476 CH2ClCCCl 1,3-dichloropropyne ch2clcccl  
477 CHClCCHCl 1,3-dichloroallene chclcchcl  
478 CHCl2CCH 3,3-dichloropropyne chcl2cch  
479 CHCl2CHO dichloroacetaldehyde chcl2cho  
480 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
481 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
482 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
483 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
484 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
485 NH3BCl3 Amminetrichloroboron nh3bcl3  
486 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
487 C3H5ClO Oxirane, (chloromethyl)- c106898  
488 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
489 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
490 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
491 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
492 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
493 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
494 C4H9F 1-fluorobutane butaf1  
495 CH3CHFCH2CH3 2-fluorobutane butaf2  
496 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
497 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
498 XeF4 Xenon tetrafluoride xef4  
499 C2H2N2O Furazan furazan  
500 C6H6 Prismane prismane  
501 C6H6 3,4-Dimethylenecyclobutene cb34m  
502 C6H6 Benzene benzene  
503 C6H6 Dewar Benzene dewar  
504 C6H6+ Benzene cation c6h6+  
505 C6H8 1,3-Cyclohexadiene cyhexadiene13  
506 C6H10 cyclohexene cyclohexene  
507 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
508 C6H12 2,3-dimethyl-but-2-ene tmeet  
509 C6H12 3-methylenepentane c760214  
510 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
511 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
512 C6H12 Cyclohexane cyclohexane  
513 C6H12 Cyclopentane, methyl- c96377  
514 C6H14 Butane, 2,2-dimethyl- buta22  
515 C6H14 Butane, 2,3-dimethyl- buta23  
516 C6H14 Hexane hexane  
517 C6H14 Pentane, 2-methyl- penta2  
518 C6H14 Pentane, 3-methyl- penta3  
519 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
520 C2H2N4 sym-tetrazine ttz  
521 C3H3N3 1,3,5-Triazine triazine135  
522 C4H4N2 1,3-Diazine diazine13  
523 C4H4N2 Pyrazine pyrazine  
524 C4H4N2 Pyridazine pyridazine  
525 C4H4N2 Succinonitrile c110612  
526 C5H5N E-2,4-pentadienenitrile bdcn  
527 C5H5N Pyridine pyridine  
528 C5H7N 1H-Pyrrole, 1-methyl- c96548  
529 C5H9N Pentanenitrile c110598  
530 C6H10 Bicyclo[3.1.0]hexane c285585  
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 C4H8O2S Sulfolane sulfolane  
600 CH(C2H3)3 trivinyl methane tvm  
601 C6H10O cyclohexanone chexo  
602 C6H12O hexanal c6h12o  
603 F2CCCF2 tetrafluoroallene pfa  
604 CF3COCl trifluoroacetyl chloride cf3cocl  
605 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
606 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
607 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
608 CCl3CHCl2 pentachloroethane ccl3chcl2  
609 C6H5Cl chlorobenzene bzcl  
610 C6H5Br bromobenzene bzbr  
611 C6H5CHCH2 Styrene styrene  
612 C8H8 cubane cubane  
613 C6H5CH2CH3 Ethylbenzene etbz  
614 CH3C6H4CH3 meta-xylene mxylene  
615 CH3C6H4CH3 paraxylene pxylene  
616 C8H18 Octane c8h18  
617 C6H5CN phenyl cyanide phcn  
618 C6H12N2 Triethylenediamine ted  
619 C4O4-- squarate dianion c4o4--  
620 C6H4O2 parabenzoquinone pbq  
621 C4H4N2O2 Uracil uracil  
622 C6H5CHO benzaldehyde benzal  
623 C6H5OCH3 Anisole anisole  
624 C6H12O2 Hexanoic acid hexa  
625 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
626 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
627 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
628 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
629 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
630 C2F6 hexafluoroethane c2f6  
631 C2Cl6 hexachloroethane c2cl6  
632 IF7 Iodine heptafluoride if7  
633 C6H4F2 metadifluorobenzene mdfb  
634 C6H4F2 orthodifluorobenzene odfb  
635 C8H7N Indole indole  
636 C6H5NO2 Nitrobenzene c6h5no2  
637 C6H5COOH benzoic acid benzo  
638 C10H8 naphthalene naph  
639 C10H10 bullvalene bullv  
640 C10H16 adamantane adamantane  
641 C3F8 perfluoropropane c3f8  
642 Fe(CO)5 Iron pentacarbonyl ipc  
643 Fe(C5H5)2 ferrocene fecp2  
644 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
645 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
646 C12H8 Acenaphthylene acenaph  
647 C12H10 biphenyl biphenyl  
648 C6F6 hexafluorobenzene c6f6  
649 C13H10 Fluorene fluorene  
650 C14H10 Anthracene anth  
651 C14H10 Phenanthrene phenanthrene  
652 C18H12 Tetracene tetracene