return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > Method and basis set

List of which calculations are completed at LSDA /aug-cc-pVTZ

Jump to calculations not yet done
count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 D2 Deuterium diatomic 1ΣgD∞h
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 HD Deuterium hydride 1ΣgD∞h
8 He Helium atom 1SKh
9 HeH+ Helium hydride cation 1ΣC∞v
10 He2+ helium diatomic cation 2ΣuD∞h
11 Li Lithium atom 2SKh
12 Li- Lithium atom anion 1SKh
13 Li+ Lithium atom cation 1SKh
14 Na Sodium atom 2SKh
15 Na- Sodium atom anion 1SKh
16 Na+ Sodium atom cation 1SKh
17 LiH Lithium Hydride 1ΣC∞v
18 LiH- lithium hydride anion 2ΣC∞v
19 LiH+ lithium hydride cation 2ΣC∞v
20 NaH sodium hydride 1ΣC∞v
21 NaH+ sodium hydride cation 2ΣC∞v
22 CuH Copper monohydride 1ΣC∞v
23 Be Beryllium atom 1SKh
24 Be- Beryllium atom anion 2PKh
25 Be+ Beryllium atom cation 2SKh
26 Mg Magnesium atom 1SKh
27 Mg- Magnesium atom anion 2PKh
28 Mg+ Magnesium atom cation 2SKh
29 BeH beryllium monohydride 2ΣC∞v
30 MgH- magnesium monohydride anion 1ΣC∞v
31 MgH+ magnesium monohydride cation 1ΣC∞v
32 TiH Titanium monohydride 4ΦC∞v
33 BeH2 beryllium dihydride 1ΣgD∞h
34 BeH2+ Beryllium dihydride cation 2ΣC∞v
35 BeH2+ Beryllium dihydride cation 2ΣuD∞h
36 MgH2 magnesium dihydride 1ΣgD∞h
37 B Boron atom 2PKh
38 B Boron atom 4PKh
39 B- Boron atom anion 3PKh
40 B+ Boron atom cation 1SKh
41 Al Aluminum atom 2PKh
42 Al- Aluminum atom anion 3PKh
43 Al+ Aluminum atom cation 1SKh
44 Sc Scandium atom 2DKh
45 Sc+ Scandium cation 3DKh
46 Ga Gallium atom 2P 
47 Ga- Gallium atom anion 3POh
48 Ga+ Gallium atom cation 1S 
49 BH Boron monohydride 1ΣC∞v
50 BH Boron monohydride 3ΠC∞v
51 BH- boron monohydride anion 4ΣC∞v
52 AlH- aluminum monohydride anion 2ΠC∞v
53 AlH+ aluminum monohydride cation 2ΣC∞v
54 ScH Scandium monohydride 1ΣC∞v
55 ScH+ Scandium monohydride cation 2ΣC∞v
56 GaH Gallium monohydride 1ΣC∞v
57 GaH+ Gallium monohydride cation 2ΣC∞v
58 BH2- boron dihydride anion 3B1C2v
59 BH2- boron dihydride anion 1A1C2v
60 BH2+ Boron dihydride cation 1ΣgD∞h
61 AlH2- aluminum dihydride anion 1A1C2v
62 AlH2+ aluminum dihydride cation 1ΣgD∞h
63 BH3 boron trihydride 1A1'D3h
64 BH3- boron trihydride anion 2A2"D3h
65 BH3+ boron trihydride cation 2E'D3h
66 BH3+ boron trihydride cation 2B2C2v
67 AlH3 aluminum trihydride 1A1'D3h
68 AlH3- aluminum trihydride anion 2A2"D3h
69 AlH3+ aluminum trihydride cation 2A1C2v
70 ScH3 Scandium trihydride 1A1'D3h
71 ScH3 Scandium trihydride 1A1C3v
72 GaH3 Gallium trihydride 1A1'D3h
73 BH4 borohydride 2B2C2v
74 BH4- borohydride anion 1A1Td
75 C Carbon atom 3P0Kh
76 C Carbon atom 3P1Kh
77 C- Carbon atom anion 4SKh
78 C- Carbon atom anion 2DKh
79 C+ Carbon atom cation 2PKh
80 Si Silicon atom 3PKh
81 Si Silicon atom 1SKh
82 Si- Silicon atom anion 4SKh
83 Si+ Silicon atom cation 2PKh
84 Ge Germanium atom 3PKh
85 Ge- Germanium anion 4SKh
86 Ge+ Germanium cation 2PKh
87 CH Methylidyne 4Σ-C∞v
88 SiH Silylidyne 2ΠC∞v
89 SiH- silicon monohydride anion 3ΣC∞v
90 SiH+ silicon monohydride cation 1ΣC∞v
91 GeH germylidene 2ΠC∞v
92 GeH+ Germaniun monohyrdide cation 1ΣC∞v
93 CH2 Methylene 3B1C2v
94 CH2 Methylene 3ΣGD∞h
95 CH2 Methylene 1A1C2v
96 CH2+ methylene cation 2A1C2v
97 CH2+ methylene cation 2ΠD∞h
98 SiH2 silicon dihydride 1A1C2v
99 SiH2 silicon dihydride 3B1C2v
100 SiH2- silicon dihydride anion 2B1C2v
101 SiH2+ silicon dihydride cation 2A1C2v
102 GeH2 germylene 1A1C2v
103 GeH2- germylene anion 2B1C2v
104 CH3 Methyl radical 2A1D3h
105 CH3- methyl anion 1A1C3v
106 CH3+ methyl cation 1A1'D3h
107 SiH3 Silyl radical 2A1C3v
108 SiH3- Silyl anion 1A1C3v
109 SiH3+ Silyl cation 1A1'D3h
110 GeH3 Germyl radical 2A1C3v
111 GeH3+ germyl cation 1A1'D3h
112 CD4 methane-d4 1A1Td
113 CH2D2 methane-d2 1A1C2v
114 CH3D methane-d 1A1C3v
115 CH4 Methane 1A1Td
116 CH4- Methane anion 2A1Td
117 CH4- Methane anion 2A1C3v
118 CHD3 methane-d3 1A1C3v
119 SiH4 Silane 1A1Td
120 GeH4 Germane 1A1Td
121 N Nitrogen atom 4SKh
122 N Nitrogen atom 2DKh
123 N- Nitrogen atom anion 3SKh
124 N+ Nitrogen atom cation 3PKh
125 P Phosphorus atom 4SKh
126 P- Phosphorus atom anion 3PKh
127 P+ Phosphorus atom cation 3PKh
128 V Vanadium atom 4FKh
129 V+ Vanadium atom cation 5DKh
130 As- Arsenic anion 3PKh
131 As+ Arsenic cation 3PKh
132 NH Imidogen 1Σ+C∞v
133 PH phosphorus monohydride 1ΔC∞v
134 PH- phosphorus monohydride anion 2ΠC∞v
135 PH+ phosphorus monohydride cation 2ΠC∞v
136 AsH Arsenic monohydride 3ΣC∞v
137 AsH Arsenic monohydride 1ΣC∞v
138 AsH+ Arsenic monohydride cation 2ΠC∞v
139 ND2 Amidogen-d2 2B1C2v
140 NH2- amino anion 1A1C2v
141 NH2+ Amino cation 3B1C2v
142 NH2+ Amino cation 1A1C2v
143 PH2- Phosphino anion 1A1C2v
144 PH2+ Phosphino cation 1A1C2v
145 AsH2 Arsenic dihydride 2A1C2v
146 AsH2+ Arsenic dihydride cation 1A1C2v
147 ND3 Ammonia-d3 1A1C3v
148 NH3 Ammonia 1A1C3v
149 NH3- Ammonia anion 2A1C3v
150 NH3+ ammonia cation 2A2"D3h
151 PH3 Phosphine 1A1C3v
152 PH3+ Phosphine cation 2A1C3v
153 AsH3 Arsine 1A1C3v
154 NH4+ ammonium cation 1A1Td
155 PH4+ phosphonium cation   
156 O Oxygen atom 3SKh
157 O- Oxygen atom anion 2PKh
158 O+ Oxygen atom cation 4SKh
159 S Sulfur atom 3PKh
160 S- Sulfur atom anion 2PKh
161 S+ Sulfur atom cation 4SKh
162 Se- Selenium atom anion 2PKh
163 Se+ Selenium atom cation 4SKh
164 DO Hydroxyl-d 2ΠC∞v
165 OH Hydroxyl radical 2ΠC∞v
166 OH- hydroxide anion 1ΣC∞v
167 OH+ hydoxyl cation 3ΣC∞v
168 OH+ hydoxyl cation 1ΣC∞v
169 DS Mercapto-d 2ΠC∞v
170 HS Mercapto radical 2ΠC∞v
171 HS- mercapto anion 1ΣC∞v
172 HS+ sulfur monohydride cation 3ΣC∞v
173 CrH Chromium hydride 6ΣC∞v
174 CrH+ Chromium hydride cation 5ΣC∞v
175 HSe Selenium monohydride 2ΠC∞v
176 HSe- selenium monohydride anion 1ΣC∞v
177 HSe+ selenium monohydride cation 3ΣC∞v
178 D2O Deuterium oxide 1A1C2v
179 H2O Water 1A1C2v
180 HDO Water-d1 1A1C2v
181 D2S Hydrogen sulfide-d2 1A1C2v
182 H2S Hydrogen sulfide 1A1C2v
183 H2S- Hydrogen sulfide anion 2A'Cs
184 H2S+ Hydrogen sulfide cation 2B1C2v
185 H2Se Hydrogen selenide 1A1C2v
186 H2Se+ Hydrogen selenide cation 2B1C2v
187 H3O+ hydronium cation 1A1C3v
188 H3S+ Sulfonium cation 1A1C3v
189 H3Se+ Hydrogen Selenide, protonated 1A1C3v
190 F Fluorine atom 2PKh
191 F- Fluorine atom anion 1SKh
192 F+ Fluorine atom cation 3SKh
193 F+ Fluorine atom cation 1DKh
194 Cl Chlorine atom 2PKh
195 Cl- Chlorine atom anion 1SKh
196 Cl+ Chlorine atom cation 3PKh
197 Cl+ Chlorine atom cation 1DKh
198 Br- Bromine atom anion 1SKh
199 Br+ Bromine atom cation 3PKh
200 DF Hydrofluoric acid-d 1ΣC∞v
201 HF Hydrogen fluoride 1ΣC∞v
202 DCl Hydrochloric acid-d 1ΣC∞v
203 HCl Hydrogen chloride 1ΣC∞v
204 HCl- hydrogen chloride anion 2ΣC∞v
205 HCl+ hydrogen chloride cation 2ΠC∞v
206 HBr- hydrogen bromide anion 2ΣC∞v
207 HBr+ hydrogen bromide cation 2ΠC∞v
208 H2Cl+ dihydrogen monochloride cation 1A1C2v
209 H2Br+ protonated hydrogen bromide 2A1C2v
210 Ne Neon atom 1SKh
211 Ne- Neon atom anion 2SKh
212 Ne+ Neon atom cation 2PKh
213 Ar Argon atom 1SKh
214 Ar- Argon atom anion 2SKh
215 Ar+ Argon atom cation 2PKh
216 Kr Krypton atom 1SKh
217 Kr+ Krypton cation 2PKh
218 NeH neon hydrogen 2ΣC∞v
219 ArH+ Argon hydride cation 1ΣC∞v
220 KrH+ Protonated Krypton 1ΣC∞v
221 H2Ar H2 Ar dimer 1ΣC∞v
222 Li2 Lithium diatomic 1ΣgD∞v
223 Li2- lithium diatomic anion 2ΣuD∞h
224 NaLi- lithium sodium anion 2ΣC∞v
225 NaLi+ lithium sodium cation 2ΣC∞v
226 Na2 Sodium diatomic 1ΣgD∞h
227 Na2- sodium diatomic anion 2ΣuD∞h
228 Na2+ sodium diatomic cation 2ΣgD∞h
229 LiBe Lithium Beryllium 2ΣC∞v
230 LiMg Lithium magnesium 2ΣC∞v
231 NaBe Sodium Beryllium 2ΣC∞v
232 NaMg Sodium Magnesium 2ΣC∞v
233 Be2 Beryllium diatomic 1ΣgD∞h
234 Be2 Beryllium diatomic 3ΠgD∞h
235 Be2- Beryllium diatomic anion 2ΠuD∞h
236 BeMg Beryllium Magnesium 1ΣC∞v
237 Mg2 Magnesium diatomic 1ΣgD∞h
238 Mg2- magnesium diatomic anion 2ΠUD∞h
239 Mg2+ magnesium diatomic cation 2ΣuD∞h
240 LiB Lithium boride 3ΠC∞v
241 NaAl Sodium aluminum 1ΣC∞v
242 BeB Beryllium monoboride 2ΠC∞v
243 B2 Boron diatomic 3ΣgD∞h
244 B2 Boron diatomic 1ΣgD∞h
245 B2 Boron diatomic 5ΣuD∞h
246 B2+ Boron diatomic cation 2ΠD∞h
247 BAl Boron Aluminum 3ΣC∞v
248 Al2 Aluminum diatomic 1ΣgD∞h
249 Al2- aluminum diatomic anion 4ΣgD∞h
250 Al2+ aluminum diatomic cation 2ΣgD∞h
251 BGa Boron Gallium 3ΣC∞v
252 AlGa Aluminum Gallium 3ΣC∞v
253 AlGa Aluminum Gallium 1ΣC∞v
254 Ga2 Gallium diatomic 3Piu 
255 LiBH4 Lithium borohydride 1A1C3v
256 B2H4 Diborane(4) D2d 1A1D2d
257 HBHHBH Diborane(4) C2V 1A1C2v
258 B2H6 Diborane 1AgD2h
259 Al2H6 dialane 1AGD2h
260 Ga2H6 digallane 1AGD2h
261 LiC Lithium Carbide 4ΣC∞v
262 BeC Beryllium Carbide 3Σ-C∞v
263 BeC Beryllium Carbide   
264 BC boron monocarbide 4Σ-C∞v
265 BC- boron monocarbide anion 3ΠuC∞v
266 BC- boron monocarbide anion 1Σg+C∞v
267 BC+ boron monocarbide cation 3ΣC∞v
268 BC+ boron monocarbide cation 1ΣC∞v
269 AlC Aluminum carbide 4ΣC∞v
270 BSi Boron silicide 4ΣC∞v
271 BSi Boron silicide 2ΣC∞v
272 C2 Carbon diatomic 3Σg- 
273 C2+ carbon diatomic cation 4ΣgD∞h
274 SiC silicon monocarbide 3ΣC∞v
275 SiC silicon monocarbide 1ΣC∞v
276 SiC- silicon monocarbide anion 2ΣgC∞v
277 SiC+ silicon monocarbide cation 2ΠC∞v
278 Si2 Silicon diatomic 1ΣgD∞h
279 Si2- silcon diatomic anion 2ΣgD∞h
280 Si2+ silcon diatomic cation 2ΠD∞h
281 GeC Germanium monocarbide 1ΣC∞v
282 GeC Germanium monocarbide   
283 Ge2 Germanium diatomic 3ΣgD∞h
284 C2H Ethynyl radical 2ΣC∞v
285 C2H- Ethynyl anion 1ΣC∞v
286 C2H+ Ethynyl cation 3ΠC∞v
287 C2H+ Ethynyl cation 1ΣC∞v
288 C2H2 Acetylene 1ΣgD∞h
289 CCH2 vinylidene 3B2C2v
290 CH2BH methyleneborane 1A1C2v
291 C2H3 vinyl 2A'Cs
292 C2H3- vinyl anion 1A'Cs
293 C2H3+ vinyl cation 1A1C2V bridging H
294 C2H4 Ethylene 1AgD2h
295 C2H4- Ethylene anion 2AgC2h
296 C2H4+ Ethylene cation 2B3D2
297 CH3BH2 methylborane 1A'Cs
298 C2H5 Ethyl radical 2A'Cs
299 C2H5- Ethyl anion 1A'Cs
300 C2H6 Ethane 1A1gD3d
301 C2H6 Ethane 1A1'D3h
302 C2H6+ ethane cation 2BgC2h
303 C2H6+ ethane cation 2AgCi
304 GeH3CH3 methyl germane 1A1C3v
305 C2H7+ Ethane, protonated 1AC2
306 LiN Lithium Nitride 3ΣC∞v
307 LiN Lithium Nitride 1ΣC∞v
308 LiN+ Lithium Nitride cation 4ΣC∞v
309 BeN Beryllium mononitride 4ΣC∞v
310 BeN Beryllium mononitride 2ΠC∞v
311 BeN- Beryllium mononitride anion 1ΣC∞v
312 BeN+ Beryllium mononitride cation 3ΣC∞v
313 BeN+ Beryllium mononitride cation 1ΣC∞v
314 AlN- aluminum mononitride anion 2ΣC∞v
315 AlN+ aluminum mononitride cation 2ΠC∞v
316 BP Boron monophosphide 3ΠC∞v
317 BP Boron monophosphide 1ΣC∞v
318 AlP Aluminum monophosphide 3ΣC∞v
319 AlP Aluminum monophosphide 3ΠC∞v
320 AlP Aluminum monophosphide 1ΣC∞v
321 GaN Gallium mononitride 3ΠC∞v
322 GaN Gallium mononitride 1ΣC∞v
323 GaP Gallium monophosphide 3ΣC∞v
324 GaP Gallium monophosphide 1ΣC∞v
325 GaAs Gallium arsenide 3Π 
326 GaAs Gallium arsenide 1Σ 
327 BN boron nitride 3ΠC∞v
328 BN boron nitride 1ΣC∞v
329 AlN Aluminum nitride 1ΣC∞v
330 CN Cyano radical 2ΣC∞v
331 CN- cyanide anion 1ΣC∞v
332 CP- carbon monophosphide anion 1ΣC∞v
333 CP+ carbon monophosphide cation 3ΣC∞v
334 CP+ carbon monophosphide cation 1ΣC∞v
335 SiN- silicon mononitride anion 1ΣC∞v
336 SiN+ silicon mononitride cation 3ΠC∞v
337 SiP Silicon monophosphide 2ΠC∞v
338 SiP- Silicon monophosphide anion 1ΣC∞v
339 SiP+ Silicon monophosphide cation 3ΣC∞v
340 SiP+ Silicon monophosphide cation 1ΣC∞v
341 N2 Nitrogen diatomic 1ΣgD∞h
342 N2- nitrogen diatomic anion 2ΠgD∞h
343 N2+ diatomic nitrogen cation 2ΣgD∞h
344 PN- phosphorus nitride anion 2ΠC∞v
345 PN+ phosphorus nitride cation 2ΠC∞v
346 P2 Phosphorus diatomic 1ΣgD∞h
347 P2- phosphorus diatomic anion 2ΠgD∞h
348 P2+ phosphorus diatomic cation 2ΠUD∞h
349 AsN Arsenic mononitride 1ΣC∞v
350 AsP Arsenic monophosphide 1ΣC∞v
351 As2 Arsenic diatomic 1ΣgD∞h
352 HCN Hydrogen cyanide 1ΣC∞v
353 HCN+ hydrogen cyanide cation 2ΠC∞v
354 NNH+ Dinitrogen monohydride cation 1ΣC∞v
355 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
356 HBNH Boranimine 1ΣC∞v
357 CNH2 Aminomethylidyne radical 2B2C2v
358 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
359 H2CN Dihydrogen cyanide radical 2B2C2v
360 HCNH methyleneazane 2A'CS cis
361 HCNH methyleneazane 2A'CS trans
362 HCNH+ N-protonated HCN 1ΣC∞v
363 N2H2 (E)-diazene 1AgC2h
364 N2H2 (Z)-Diazene 1A1C2v
365 N2H2+ trans-diazene cation 2AGC2h
366 CH2PH Phosphaethene 1A'Cs
367 CH2NH2+ methyleneamine cation 1A1C2v
368 N2H4 Hydrazine 1AC2
369 N2H4+ hydrazine cation 2AGC2h
370 CH3NH2 methyl amine 1A'Cs
371 CH3NH2+ methyl amine cation 2A'Cs
372 N2H5+ protonated hydrazine 1A'Cs
373 BH3NH3 borane ammonia 1A1C3v
374 CH3NH3 methyl ammonium radical 2A1C3v
375 CH3NH3+ protonated methylamine 1A1C3v
376 CH3PH3+ methyl phosphine, protonated 1A1C3v
377 NH3NH3 Ammonia Dimer 1AgC2h
378 NH3NH3 Ammonia Dimer 1A'Cs
379 LiO lithium oxide 2ΣC∞v
380 LiO- lithium oxide anion 1ΣC∞v
381 LiO- lithium oxide anion 3ΣC∞v
382 LiO+ lithium oxide cation 3ΣC∞v
383 LiO+ lithium oxide cation 1ΣC∞v
384 LiS Lithium monosulfide 2ΠC∞v
385 LiS+ Lithium sulfide cation 3ΣC∞v
386 NaO sodium monoxide 2ΣC∞v
387 NaO- sodium oxide anion 1ΣC∞v
388 NaO+ sodium oxide cation 3ΣC∞v
389 NaS Sodium sulfide 2ΠC∞v
390 BeO beryllium oxide 1ΣC∞v
391 BeO- Beryllium monoxide anion 2ΣC∞v
392 BeO+ Beryllium monoxide cation 2ΠC∞v
393 MgO- magnesium oxide anion 2ΣC∞v
394 MgO+ magnesium oxide cation 2ΠC∞v
395 MgS- magnesium sulfide anion 2ΣC∞v
396 MgS+ magnesium sulfide cation 2ΠC∞v
397 ZnS Zinc sulfide 1Σ+C∞v
398 BeS- Beryllium monosulfide anion 2ΣC∞v
399 BeS+ Beryllium monosulfide cation 2ΠC∞v
400 BO boron monoxide 2ΣC∞v
401 BO- boron monoxide anion 1ΣC∞v
402 AlO- Aluminum monoxide anion 1ΣC∞v
403 AlO+ aluminum monoxide cation 1ΣC∞v
404 BS- boron monosulfide anion 1ΣC∞v
405 BS+ boron monosulfide cation 1ΣC∞v
406 AlS- aluminum monosulfide anion 1ΣC∞v
407 AlS+ aluminum monosulfide cation 1ΣC∞v
408 ScO Scandium monoxide 2ΣC∞v
409 GaO Gallium monoxide 2ΣC∞v
410 CO Carbon monoxide 1ΣC∞v
411 CO Carbon monoxide 3ΠC∞v
412 CO- carbon monoxide anion 2ΠC∞v
413 CO+ carbon monoxide cation 2ΣC∞v
414 CS- carbon monosulfide anion 2ΠC∞v
415 CS+ carbon monosulfide cation 2ΣC∞v
416 SiO- silicon monoxide anion 2ΠC∞v
417 SiO+ silicon monoxide cation 2ΣC∞v
418 SiS- silicon monosulfide anion 2ΠC∞v
419 SiS+ silicon monosulfide cation 2ΣC∞v
420 TiO Titanium monoxide 3ΔC∞v
421 CSe- Carbon monoselenide anion 2ΠC∞v
422 CSe+ Carbon monoselenide cation 2ΣC∞v
423 GeO Germanium monoxide 1ΣC∞v
424 GeO+ Germanium monoxide cation 2ΣC∞v
425 GeS Germanium monosulfide 1ΣC∞v
426 NO Nitric oxide 2ΠC∞v
427 NO- nitric oxide anion 1ΔC∞v
428 NO+ nitric oxide cation 1ΣC∞v
429 NS Mononitrogen monosulfide 2ΠC∞v
430 NS- nitrogen sulfide anion 3ΣC∞v
431 NS- nitrogen sulfide anion 1ΣC∞v
432 NS+ nitrogen sulfide cation 1ΣC∞v
433 PO Phosphorus monoxide 2ΠC∞v
434 PO- phosphorus monoxide anion 3ΣC∞v
435 PO+ phosphorus monoxide cation 1ΣC∞v
436 PS phosphorus sulfide 2ΣC∞v
437 PS- phosphorus monosulfide anion 3ΣC∞v
438 PS- phosphorus monosulfide anion 1ΣC∞v
439 PS+ phosphorus monosulfide cation 1ΣC∞v
440 VO Vanadium monoxide 4Σ- 
441 NSe Nitrogen monoselenide 2ΠC∞v
442 AsS Arsenic monosulfide 2ΠC∞v
443 PSe Phosphorus monoselenide 2ΠC∞v
444 AsSe Arsenic monoselenide 2ΠC∞v
445 O2 Oxygen diatomic 3ΣgD∞h
446 O2 Oxygen diatomic 1ΔgD∞h
447 O2- oxygen diatomic anion 2ΠD∞h
448 O2+ diatomic oxygen cation 2ΠgD∞h
449 SO Sulfur monoxide 3ΣC∞v
450 SO Sulfur monoxide 1ΣC∞v
451 SO- sulfur monoxide anion 2ΠC∞v
452 SO+ sulfur monoxide cation 2ΠC∞v
453 S2 Sulfur diatomic 1ΣD∞h
454 S2- sulfur diatomic anion 2ΠD∞h
455 S2+ sulfur diatomic cation 2ΠD∞h
456 SeO Selenium monoxide 1?C∞v
457 SeO- selenium monoxide anion 2ΠC∞v
458 SeO+ selenium monoxide cation 2ΠC∞v
459 SeS+ selenium monosulfide cation 2ΠC∞v
460 Se2 Selenium diatomic 1Σg+D∞h
461 Se2- selenium diatomic anion 2ΠD∞h
462 Se2+ selenium diatomic cation 2ΠgD∞h
463 LiOH lithium hydroxide 1ΣC∞v
464 BeOH beryllium monohydroxide 2ΣC∞v
465 HBO Boron hydride oxide 1ΣC∞v
466 COH+ Carbon Monoxide, protonated 1ΣC∞v
467 HCO- formyl anion 1A'Cs
468 HCO+ Formyl cation 1ΣC∞v
469 HCS- Thioformyl anion 1A'Cs
470 HCS+ Thioformyl cation 1ΣC∞v
471 HNO+ Nitrosyl hydride cation 2A'Cs
472 NOH Hydroxyimidogen 3A"Cs
473 NOH+ O-protonated nitric oxide 2A'Cs
474 HNS Sulfur imide 1A'Cs
475 HNS- Sulfur imide anion 2ACs
476 HO2 Hydroperoxy radical 2A"Cs
477 HO2- Hydroperoxy anion 1A'Cs
478 HO2+ Hydroperoxy cation 3A"Cs
479 HO2+ Hydroperoxy cation 1A'Cs
480 HS2 Thiosulfeno radical 2A"Cs
481 H2CO Formaldehyde 1A1C2v
482 H2CO- formaldehyde anion 2A'Cs
483 H2CO- formaldehyde anion   
484 HOCH hydroxycarbene 1A'CS trans
485 HOCH hydroxycarbene 1A'CS cis
486 H2CS Thioformaldehyde 1A1C2v
487 H2CS- thioformaldehyde anion   
488 H2CS- thioformaldehyde anion   
489 H2CS+ thioformaldehyde cation 2B2C2v
490 H2NO nitroxide 2B1C2v
491 H2NO nitroxide 2A'Cs
492 H2O2 Hydrogen peroxide 1AC2
493 H2O2 Hydrogen peroxide 1AgC2h
494 H2O2+ Hydrogen peroxide cation 2BgC2h
495 H2O2+ Hydrogen peroxide cation 2A1C2v
496 H2S2 Disulfane 1AC2
497 H2S2+ hydrogen disulfide cation 2BgC2h
498 CH2OH Hydroxymethyl radical 2AC1
499 CH2OH+ hydroxymethyl cation 1A'Cs
500 CH3O- methoxy anion 1A1C3v
501 CH3O+ Methoxy cation 3A1C3v
502 H2CSH+ Thioformaldehyde, protonated 1A'Cs
503 NH2OH hydroxylamine 1A'Cs
504 NH3O Ammonia Oxide 1A1C3v
505 H2POH Phosphinous acid 1A1'CS trans
506 H2POH Phosphinous acid 1A1'CS cis
507 H3PO Phosphine oxide 1A1C3v
508 H3O2+ hydrogen peroxide, protonated 1A'Cs
509 CH3OH Methyl alcohol 1A'Cs
510 CH3OH- Methyl alcohol anion 2A'Cs
511 CH3OH- Methyl alcohol anion 2A'CS eclipsed
512 CH3OH+ Methyl alcohol cation 2A"Cs
513 CH3OH+ Methyl alcohol cation 2AC1
514 CH3SH Methanethiol 1A'Cs
515 CH3SH+ Methanethiol cation 2A"Cs
516 H2OH2O water dimer 1A'Cs
517 CH3OH2+ Methanol, protonated 1A'Cs
518 CH3SH2+ protonated methylsulfide 1A'Cs
519 H5O2+ Dihydroxonium ion 1AC2
520 LiF lithium fluoride 1ΣC∞v
521 LiCl lithium chloride 1ΣC∞v
522 LiCl- lithium chloride anion 2ΣC∞v
523 LiCl+ lithium chloride cation 2ΠC∞v
524 NaF sodium fluoride 1ΣC∞v
525 NaF- sodium fluoride anion 2ΣC∞v
526 NaF+ sodium fluoride cation 2ΣC∞v
527 NaCl Sodium Chloride 1ΣC∞v
528 NaCl- sodium chloride anion 2ΣC∞v
529 LiBr- lithium bromide anion 2ΣC∞v
530 LiBr+ lithium bromide cation 2ΠC∞v
531 NaBr- sodium bromide anion 2ΣC∞v
532 NaBr+ sodium bromide cation 2ΠC∞v
533 LiF- lithium fluoride anion 2ΣC∞v
534 LiF+ lithium fluoride cation 2ΠC∞v
535 BeF- Beryllium monofluoride anion 1ΣC∞v
536 BeF+ Beryllium monofluoride cation 1ΣC∞v
537 MgF- magnesium fluoride anion 1ΣC∞v
538 MgF+ magnesium fluoride cation 1ΣC∞v
539 MgCl- magnesium monochloride anion 1ΣC∞v
540 MgCl+ magnesium monochloride cation 1ΣC∞v
541 TiCl Titanium Monochloride 4ΣC∞v
542 ZnF Zinc monofluoride 2ΣC∞v
543 BeCl- beryllium monochloride anion 1ΣC∞v
544 BeCl+ beryllium monochloride cation 1ΣC∞v
545 BF Boron monofluoride 1ΣC∞v
546 AlF- Aluminum monofluoride anion 2ΠC∞v
547 AlF+ Aluminum monofluoride cation 2ΣC∞v
548 BCl- boron monochloride anion 2ΠC∞v
549 BCl+ boron monochloride cation 2ΣC∞v
550 AlCl Aluminum monochloride 1ΣC∞v
551 AlCl- aluminum monochloride anion 2ΠC∞v
552 AlCl+ aluminum monochloride cation 2ΣC∞v
553 ScF Scandium monofluoride 1ΣC∞v
554 BBr Boron monobromide 1ΣC∞v
555 GaF Gallium monofluoride 1ΣC∞v
556 GaF+ Gallium monofluoride cation 2ΣC∞v
557 GaCl Gallium monochloride 1ΣGC∞v
558 GaCl+ Gallium monochloride cation 2ΣC∞v
559 CF- carbon monofluoride anion 3ΣC∞v
560 CF- carbon monofluoride anion 1ΣC∞v
561 CCl- carbon monochloride anion 3ΣC∞v
562 CCl+ carbon monochloride cation 1ΣC∞v
563 SiF silicon monofluoride 2ΠC∞v
564 SiF- silicon monofluoride anion 3ΣC∞v
565 SiF+ silicon monofluoride cation 1ΣC∞v
566 SiCl- silicon monochloride anion 3ΣC∞v
567 SiCl+ silicon monochloride cation 1ΣC∞v
568 CBr Carbon monobromide 2ΠC∞v
569 GeF+ Germanium monofluoride cation 1ΣC∞v
570 SiBr Silicon monobromide 2ΠC∞v
571 NF nitrogen fluoride 1ΣC∞v
572 NCl nitrogen monochloride 3ΣC∞v
573 NCl nitrogen monochloride 1ΣC∞v
574 NCl- nitrogen monochloride anion 2ΠC∞v
575 NCl+ nitrogen monochloride cation 2ΠC∞v
576 PF phosphorus monofluoride 1ΔC∞v
577 PF- phosphorus monofluoride anion 2ΠC∞v
578 PF+ phosphorus monofluoride cation 2ΠC∞v
579 PCl phosphorus chloride 1ΣC∞v
580 PCl- phosphorus monochloride anion 2ΠC∞v
581 PCl+ phosphorus monochloride cation 2ΠC∞v
582 AsF Arsenic monofluoride 3ΣC∞v
583 AsF Arsenic monofluoride 1ΔC∞v
584 NBr nitrogen monobromide 3Σ-C∞v
585 AsCl Arsenic monochloride 3ΣC∞v
586 FO Oxygen monofluoride 2ΠC∞v
587 ClO- chlorine monoxide anion 1ΣC∞v
588 ClO+ chlorine monoxide cation 3ΣC∞v
589 ClO+ chlorine monoxide cation 1ΣC∞v
590 SF Monosulfur monofluoride 2ΠC∞v
591 SF- sulfur monofluoride anion 1ΣC∞v
592 SF+ sulfur monofluoride cation 3ΣC∞v
593 SF+ sulfur monofluoride cation 1ΣC∞v
594 SCl sulfur monochloride 2ΠC∞v
595 SCl- sulfur monochloride anion 1ΣC∞v
596 SCl+ sulfur monochloride cation 3ΣgC∞v
597 SCl+ sulfur monochloride cation 1ΣC∞v
598 BrO Bromine monoxide 2ΠC∞v
599 BrO- Bromine monoxide anion 1ΣC∞v
600 SeF Selenium monofluoride 2ΠC∞v
601 SeCl Selenium monochloride 2ΠC∞v
602 F2 Fluorine diatomic 1ΣgD∞h
603 F2- flourine diatomic anion 2ΣuD∞h
604 ClF+ clorine monofluoride cation 2ΠC∞v
605 Cl2 Chlorine diatomic 1ΣgD∞h
606 Cl2- chlorine diatomic anion 2ΣuD∞h
607 Cl2+ chlorine diatomic cation 2ΠgD∞h
608 BrF- bromine fluoride anion 2ΣC∞v
609 BrCl- bromine chloride anion 2ΣC∞v
610 Br2- bromine diatomic anion 2ΣuD∞h
611 Br2+ bromine diatomic cation 2ΠgD∞h
612 HCCl Chloromethylene 1A'Cs
613 HCCl Chloromethylene 3A"Cs
614 CHBr bromomethylene 1A'Cs
615 CHBr bromomethylene 3A"Cs
616 DOCl Hypochlorous acid-d 1A'Cs
617 HOBr Hypobromous acid 1A'Cs
618 HOBr+ Hypobromous acid cation 2A"Cs
619 F2H+ Fluorine, protonated 1A'Cs
620 FHF- Hydrogen difluoride anion 1ΣgD∞h
621 Cl2H+ Chlorine, protonated 1A'Cs
622 CH2Br bromomethyl radical 2A'Cs
623 CH2F fluoromethyl radical 2ACs
624 CH2Cl chloromethyl radical 2A'Cs
625 CH2Cl chloromethyl radical 2B1C2v
626 NH2F monofluoroamine 1A'Cs
627 CD3F methylfluoride-d3 1A1C3v
628 CH3F Methyl fluoride 1A1C3v
629 CD3Cl methyl chloride d3 1A1C3v
630 SiH3Br bromosilane 1A1C3v
631 Ne2 Neon diatomic 1ΣgD∞h
632 Ne2+ Neon diatomic cation 2ΣuD∞h
633 Ar2 Argon diatomic 1SgD∞h
634 Ar2+ Argon diatomic cation 2ΣuD∞h
635 Li3 Lithium trimer 2B2C2v
636 Li3+ Lithium trimer cation 1A1'D3h
637 C3 carbon trimer 1ΣgD∞h
638 C3 carbon trimer 1A1C2v
639 C3+ carbon trimer cation 2ΣuD∞h
640 C3H3 cyclopropenyl radical 2A'Cs
641 C3H3- Propargyl anion 1A'Cs
642 C3H3+ cyclopropenyl cation 1A1D3h
643 C3H3+ Propargyl cation 1A1C2v
644 C3H5 Allyl radical 2A2C2v
645 C3H5 Allyl radical 2A"Cs
646 C3H5+ Allyl cation 1A1C2v
647 CH3CHCH 1-propenyl radical 2A'Cs
648 C3H6 Cyclopropane 1A1'D3h
649 CH2CHCH3 Propene 1A'Cs
650 C3H7 n-Propyl radical 2A"C1
651 C3H7+ cyclopropane, protonated   
652 CH3CHCH3 Isopropyl radical 2AC2
653 CH3CHCH3+ Isopropyl cation 1AC2
654 C3H8 Propane 1A1C2v
655 SiH2(CH3)2 dimethylsilane 1A1C2v
656 LiCN lithium cyanide 1ΣC*V LiCN
657 LiCN lithium cyanide 1A'Cs
658 LiCN lithium cyanide 1ΣC*V LiNC
659 NaCN Sodium Cyanide 1ΣC∞v
660 NaCN Sodium Cyanide 1ACs
661 NaCN Sodium Cyanide 1ΣC∞v
662 ZnCN Zinc monocyanide 2ΣC∞v
663 ZnNC Zinc isocyanide 2ΣC∞v
664 CN2 3H-Diazirin-3-ylidene 1A1C2v
665 NCN Cyanoimidogen 3ΣgD∞h
666 NCN Cyanoimidogen 1ΣgD∞h
667 N3 azide radical 2ΠgD∞h
668 N3+ azide cation 3ΣgD∞h
669 N3+ azide cation 3ΣC∞v
670 HCCN cyanomethylene 3A"Cs
671 HCCN cyanomethylene 3ΣC∞v
672 HCCN cyanomethylene   
673 NH2CN cyanamide 1A'Cs
674 NH2CN cyanamide 1A1C2v
675 CH3CN Acetonitrile 1A1C3v
676 CHNCH2 2H-Azirine   
677 CHNHCH 1H-Azirine   
678 H2CCNH Ethenimine   
679 H2CNCH methyleneaminomethylene   
680 HCCNH2 Ethynamine   
681 HNCNH2+ diiminomethane, protonated 1A'Cs
682 NCNH3+ Cyanamide, protonated 1A1C3v
683 CH2CHNH vinylazine 2A"CS cis
684 CH2CHNH vinylazine 2A"CS trans
685 CH3CHN methylmethaniminyl radical 2A'Cs
686 CH3CHNH ethanimine 1A'CS NH down
687 C2H5NH+ Protonated Aziridine 1A1C2v
688 C2H6N+ aziridine, protonated 1A1C2v
689 NH2CH2NH2 diaminomethane 1A1C2v
690 CH3CH2NH2 Ethylamine   
691 CH3PHCH3 dimethylphosphine 1A'Cs
692 (CH3)2NH2+ dimethylammonium cation 1A1C2v
693 CH3CH2NH3+ ethylamine, protonated 1A'Cs
694 Li2O dilithium oxide 1ΣgD∞h
695 Li2O+ dilithium oxide cation 2ΠD∞h
696 Li2S dilithium sulfide 1ΣGD∞h
697 Li2S dilithium sulfide 1A1C2v
698 Na2O disodium monoxide 1ΣgLinear
699 Na2O disodium monoxide 1A1C2v
700 CCO Dicarbon monoxide 3ΣC∞v
701 CCO Dicarbon monoxide 1ΠC∞v
702 NCO isocyanato radical 2ΠC∞v
703 BO2- Boron dioxide anion 1ΣgD∞h
704 BO2+ Boron dioxide cation 3ΣgD∞h
705 N2O Nitrous oxide 1ΣC∞v
706 N2O- Nitrous oxide anion 2A'Cs
707 N2O+ Nitrous oxide cation 2ΠC∞v
708 NNS Nitrogen sulfide 1ΣC∞v
709 PPO Phosphorus oxide phosphide 1ΣC∞v
710 CO2 Carbon dioxide 1ΣgD∞h
711 CO2+ Carbon dioxide cation 2ΠC∞v
712 OCS+ Carbonyl sulfide cation 2ΠC∞v
713 CS2- Carbon disulfide anion 2A1C2v
714 TiO2 Titanium dioxide 1A1C2v
715 SiS2 Silicon disulfide 1ΣGD∞h
716 GeO2 Germanium dioxide 1ΣgD∞h
717 GeS2 Germanium disulfide 1ΣGD∞h
718 CSe2 Carbon diselenide 1A1D∞h
719 NO2 Nitrogen dioxide 2A1C2v
720 NO2- Nitrogen dioxide anion 1A1C2v
721 NO2+ Nitrogen dioxide cation 1ΣGD∞h
722 PO2+ Phosphorus dioxide cation 1ΣGD∞h
723 AsO2 Aresenic dioxide 2A1C2v
724 O3 Ozone 1A1Cs
725 O3- Ozone anion 2B1C2v
726 O3+ Ozone cation 2A1C2v
727 SO2 Sulfur dioxide 1A1C2v
728 SO2- Sulfur dioxide anion 2B1C2v
729 SO2+ Sulfur dioxide cation 2A1C2v
730 S3- Sulfur trimer anion 2B1C2v
731 S3+ Sulfur trimer cation 2B2C2v
732 SeO2+ Selenium dioxide cation 2A1C2v
733 HCNO fulminic acid 1ΣC∞v
734 HCNO fulminic acid 1A'Cs
735 HNNO+ Nitrous oxide, N-protonated 1A'Cs
736 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
737 HCOO formate neutral radical 2A'Cs
738 HOCO+ Hydrocarboxyl cation 1A'Cs
739 HNO2+ nitrous acid cation 2A'Cs
740 O3H+ protonated ozone 1A'Cs
741 SO2H+ protonated sulfur dioxide 1A'Cs
742 CH2CO+ Ketene cation 2B1C2v
743 Be(OH)2 Beryllium hydroxide   
744 Mg(OH)2 Magnesium dihydroxide 1AC2
745 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
746 NH2NO Nitrosamide 1AC1
747 H2COO Dioxymethyl radical 2A'Cs
748 H2COO+ dioxymethyl cation 2A'Cs
749 HCOOH Formic acid 1A'Cs
750 HCOOH Formic acid   
751 H2O3 Hydrogen trioxide 1AC2
752 HSSSH trisulfane 1AC2
753 HSSSH trisulfane 1A'Cs
754 NaOCH3 Sodium methoxide 1A1C3v
755 CH2BOH hydroxy(methylene)borane 1A'Cs
756 BH3CO Borane carbonyl 1A1C3v
757 CH3BO Borane, methyloxo- 1A1C3v
758 CH2CHO Vinyloxy radical 2A"Cs
759 CH2COH+ ketene, protonated   
760 CH3CO+ acetyl cation 1A1C3v
761 CH2NOH formaldoxime 1A'Cs
762 CH3NO nitrosomethane 1A'Cs
763 CHONH2 formamide 1A'Planar
764 CHONH2 formamide 1ANon-Planar
765 CNOH3 1,2-oxaziridine 1AC1
766 HOCHNH hydroxymethylimine 1A'CS H all up
767 HOCHNH hydroxymethylimine 1A'CS OH down
768 HOCHNH hydroxymethylimine 1A'CS CH up
769 CH2OOH CH2OOH radical 2AC1
770 CH3OO- methylperoxy anion 1A'Cs
771 CH3OO+ methylperoxy cation 1A'Cs
772 H2CONH2+ protonated formamide 1A'Cs
773 CH2(OH)2 methanediol 1AC2
774 C2H4OH+ ethylene oxide, protonated 1A'Cs
775 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
776 CH2CH2OH 2-hydroxy ethyl radical 2AC1
777 CH3CH2O Ethoxy radical 2A'Cs
778 CH3CHOH 1-hydroxy-ethyl radical 2AC1
779 CH3CHOH+ acetaldehyde, protonated 1A'Cs
780 CH3OCH2 methoxymethyl radical 2AC1
781 CH3CH2SH ethanethiol 1AC1
782 CH3SeCH3 dimethylselenide 1A1C2v
783 CuF2 Copper difluoride 2ΠgD∞h
784 CNF iso cyanogen fluoride 1ΣC∞v
785 BeF2 Beryllium fluoride 1ΣgD∞h
786 MgF2 Magnesium fluoride 1ΣgD∞h
787 BeCl2 Beryllium chloride 1ΣgD∞h
788 FCO Carbonyl fluoride 2A'Cs
789 FCO+ Carbonyl fluoride cation 1ΣC∞v
790 ClCO carbonyl monochloride 2A'Cs
791 BF2 Boron difluoride radical 2A1C2v
792 FNS Thionitrosyl fluoride 1A'Cs
793 FSN Thiazyl fluoride 1A'Cs
794 BrNO Nitrosyl bromide 1A'Cs
795 CF2 Difluoromethylene 3B1C2v
796 CF2- Difluoromethylene anion 2B1C2v
797 CF2+ Difluoromethylene cation 2A1C2v
798 CFCl chlorofluoromethylene 1A'Cs
799 SiF2 Silicon difluoride 1A1C2v
800 SiF2 Silicon difluoride 3B1C2v
801 SiF2+ Silicon difluoride cation 2A1C2v
802 CCl2- dichloromethylene anion 2B1C2v
803 CCl2+ dichloromethylene cation 2A1C2v
804 GeF2 Germanium difluoride 1A1C2v
805 GeCl2 Germanium dichloride 1A1C2v
806 CBr2 dibromomethylene 1A1C2v
807 CBr2 dibromomethylene 3B1C2v
808 ClOO+ chloroperoxy cation 1A'Cs
809 OClO- Chlorine dioxide anion 1A'Cs
810 OClO+ Chlorine dioxide cation 1A1C2v
811 ClSO Sulfur chloride oxide 2A"Cs
812 OBrO Bromine dioxide radical 2B1C2v
813 NF2+ Difluoroamino cation 1A1C2v
814 FClO chlorosyl fluoride 1A'Cs
815 ClOF Chlorine hypofluorite 1A'Cs
816 SF2- sulfur difluoride anion 2A'Cs
817 SF2- sulfur difluoride anion 2ΠD∞h
818 SF2+ sulfur difluoride cation 2B1C2v
819 SCl2 Sulfur dichloride 1A1C2v
820 BrOCl Bromine hypochlorite 1A'Cs
821 BrOBr Bromine oxide 1A1C2v
822 F3- trifluoride anion 1ΣgD∞h
823 Cl3- trichloride anion 1ΣgD∞h
824 HCCF+ fluoroacetylene cation 2ΠC∞v
825 HCCCl Chloroacetylene 1ΣC∞v
826 HCCBr bromoacetylene 1ΣC∞v
827 HFCO+ formyl fluoride cation 2A'Cs
828 COHCl Formyl chloride 1A'Cs
829 COHBr Formyl bromide 1A'Cs
830 CHCl2 dichloromethyl radical 2B1C2v
831 CHCl2 dichloromethyl radical 2A'Cs
832 CHF2 difluoromethyl radical 2ACs
833 HOClO Chlorous acid 1AC1
834 CH2BrF Methane, bromofluoro- 1A'Cs
835 CH2BrCl Methane, bromochloro- 1A'Cs
836 SiH2Cl2 dichlorosilane 1A1C2v
837 CH2CH2Cl 2-chloroethyl radical 2A'Cs
838 CHClCH3 1-chloroethyl radical 2AC1
839 KrF2 Krypton difluoride 1ΣGD∞h
840 B4H10 Tetraborane(10) 1A1C2v
841 C4+ Carbon tetramer cation 2ΠgD∞h
842 C4H2 Diacetylene 1ΣgD∞h
843 C4H2+ diacetlyene cation 2ΠgD∞h
844 C4H4 cyclobutadiene 1AgD2h
845 CH2CHCHCH2 1,3-Butadiene 1AC2
846 CHCCH2CH3 1-Butyne 1A'Cs
847 CH3CHCHCH2 methylallyl radical 2A"Cs
848 C4H8 methylcyclopropane 1A'Cs
849 CH2CHCH2CH3 1-Butene 1AC1
850 CH3CH2CH2CH3 Butane 1AgAnti
851 CH3CH2CH2CH3 Butane 1AGauche
852 Li3N trilithium nitride 1A'D3h
853 Li3N trilithium nitride 1A1C3v
854 C2N2 Cyanogen 1ΣgD∞h
855 C2N2+ Cyanogen cation 2ΠgD∞h
856 As4 Arsenic tetramer 1A1Td
857 HCCCN+ Cyanoacetylene cation 2ΠC∞v
858 C3H3N+ acrylonitrile cation 2A"Cs
859 CH3N3 methyl azide 1A'Cs
860 NH2CCNH2 Diaminoacetylene 1AC2
861 NH2CH2CN Aminoacetonitrile 1A'Cs
862 CH3NHN2+ methyl azide, protonated 1AC1
863 CH5N3 Guanidine 1AC1
864 C4H6 Bicyclo[1.1.0]butane 1A1C2v
865 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
866 CH6N3+ guanidinium 1A1'D3h
867 CH6N3+ guanidinium 1A1D3
868 CH7N3 triaminomethane   
869 C4H8 cyclobutane 1A1D2d
870 NH2CH2CH2CH3 1-Propanamine 1A'Cs
871 P(CH3)3 trimethylphosphine 1A1C3v
872 (CH3)3NH+ protonated trimethyl amine   
873 C3H7NH3+ n-propylamine, protonated 1A'Cs
874 C3O Tricarbon monoxide 1ΣC∞v
875 ONNO NO dimer 1Agtrans C2H
876 S2N2 Disulfur dinitride 1AGD2h
877 NO3- nitrate anion 1A1'D3h
878 NO3+ nitrogen trioxide cation 1A1C2v
879 NO3+ nitrogen trioxide cation 1A1'D3h
880 SO3- Sulfur trioxide anion 2A1pyramidal
881 SO3- Sulfur trioxide anion 2A2"planar
882 SO3+ Sulfur trioxide cation 2A2'D3h
883 SeO3 selenium trioxide 1A1'D3h
884 NH2NO2 nitramide 1A'Cs
885 H2CO3 Carbonic acid 1A1C2v
886 H2NO3+ Nitric Acid, Protonated 1A1C2v
887 H2SO3 Sulfurous acid 1A'Cs
888 NH2COOH Carbamic acid 1A'Cs
889 NH2COOH Carbamic acid 1AC1
890 H3CO3+ carbonic acid, protonated 1A'C3h
891 NH2CONH2 Urea 1AC2
892 NH2CONH2 Urea 1A'Cs
893 NH2CONH2 Urea 1A1C2v
894 NH2COOH2+ Carbamic acid, O-protonated 1AC1
895 NH3COOH+ protonated Carbamic acid 1A'Cs
896 CH3COCH2 Acetonyl radical 2A"Cs
897 CH3CHNOH Acetaldoxime 1A'CS cis
898 HCONHCH3 N-methylformamide 1A'CS cis
899 HCONHCH3 N-methylformamide 1A'CS trans
900 CH5N2O+ urea, N-protonated 1A'Cs
901 H2NCOHNH2+ urea, protonated 1A'Cs
902 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
903 C3H5OH Cyclopropanol 1AC1
904 C3H6O 2-Propen-1-ol 1AC1
905 C3H6O Acetone enol 1A'Cs
906 C3H6O Oxetane 1A1C2v
907 C3H6O Oxetane 1A'Cs
908 CH3COCH3- acetone anion 2A'Cs
909 CH3CSCH3 Thioacetone 1A1C2v
910 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
911 CH3OC2H5 Ethane, methoxy- 1A'Cs
912 FNO2 Nitryl fluoride 1A1C2v
913 FONO Nitrosyl hypofluorite 1A'CS cis
914 ClONO chlorine nitrite 1A'CS cis
915 BrONO Bromine nitrite 1A'CS trans
916 Cl2CS Thiophosgene 1A1C2v
917 COBr2 Carbonic dibromide 1A1C2v
918 BF3 Borane, trifluoro- 1A'D3h
919 BF3- Borane, trifluoro- anion 2A1D3h
920 BF3- Borane, trifluoro- anion 2A1C3v
921 BF3+ boron trifluoride cation 2A2'D3h
922 BF3+ boron trifluoride cation 2B2C2v
923 BF3+ boron trifluoride cation   
924 AlF3 Aluminum trifluoride 1A1'D3h
925 ScF3 Scandium trifluoride 1A1'D3h
926 GaF3 Gallium trifluoride 1A1'D3h
927 GaCl3 Gallium trichloride 1A1'D3h
928 BBr3 Boron tribromide 1A1'D3h
929 CF3- Trifluoromethyl anion 1A1C3v
930 CF3+ Trifluoromethyl cation 1A1'D3h
931 SiF3 Silicon trifluoride radical 2A1C3v
932 SiF3+ Silicon trifluoride cation 1A1'D3h
933 CCl3- Trichloromethyl anion 1A1C3v
934 CCl3+ Trichloromethyl cation 1A1'D3h
935 SiCl3+ trichlorosilyl cation 1A1'D3h
936 FOOF Perfluoroperoxide 1AC2
937 ClO2F Chloryl fluoride 1A'Cs
938 F2SO Thionyl Fluoride 1A'Cs
939 ClOOCl Dichlorine dioxide 1AC2
940 NF3- Nitrogen trifluoride anion 2A1C3v
941 NF3- Nitrogen trifluoride anion 2ACs
942 NF3+ Nitrogen trifluoride cation 2A1C3v
943 NCl3 nitrogen trichloride 1A1C3v
944 AsF3 Arsenic trifluoride 1A1C3v
945 AsCl3 Arsenous trichloride 1A1C3v
946 NBr3 Nitrogen Tribromide 1A1C3v
947 PBr3 Phosphorus tribromide 1A1C3v
948 SF3 Sulfur trifluoride 2A'Cs
949 ClF3 Chlorine trifluoride 1A1'D3h
950 ClF3 Chlorine trifluoride 1A1C2v
951 HClO3 Chloric Acid 1AC1
952 CDCl3 trichloromethane-d 1A1C3v
953 CHBrF2 Methane, bromodifluoro- 1A'Cs
954 CHFClBr fluorochlorobromomethane 1AC1
955 CHBrCl2 Methane, bromodichloro- 1A'Cs
956 NF3H+ protonated nitrogen trifluoride 1A1C3v
957 AsF3H+ Arsenic trifluoride, protonated   
958 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
959 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
960 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
961 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
962 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
963 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
964 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
965 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
966 CH2ClCH2OH 2-Chloroethanol 1A'Cs
967 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
968 CH2FCH2CH3 1-Fluoropropane 1A'Cs
969 CH3CHFCH3 2-Fluoropropane 1A'Cs
970 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
971 B5H9 pentaborane9   
972 C5H6 Propellane 1A1D3h
973 C5H7 cyclopentenyl radical 2A2C2v
974 C5H8 Ethenylcyclopropane 1A'Cs
975 CH2N4 1H-Tetrazole 1A'Cs
976 C3H3N2 imidazolyl radical 2B1C2v
977 C3H3N2- imidizolyl anion 1A1C2v
978 C4H4N pyrrolide radical 2A2C2v
979 C4H4N- pyrrolide anion 1A1C2v
980 C3H4N2 1H-Imidazole 1A'Cs
981 C3H4N2 2H-Imidazole 1A1C2v
982 C3H4N2 4H-Imidazole 1A'Cs
983 C4H6N+ pyrrole, alpha-protonated 1A'Cs
984 C4H6N+ pyrrole, beta-protonated 1A'Cs
985 C4H6N+ pyrrole, protonated 1A1C2v
986 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
987 CH3CH2CH2CN Butanenitrile 1A'Cs
988 NH(C2H5)2 diethylamine 1A'Cs
989 NC4H12+ tetramethyl ammonium cation 1A1Td
990 C3O2+ Carbon suboxide cation 2ΠUD∞h
991 MgCO3 Magnesium Carbonate 1A1C2v
992 BeCO3 Beryllium Carbonate 1A1C2v
993 ONONO Nitrosyl nitrite 1A1C2v
994 HOONO2 peroxy nitric acid 1AC1
995 C3H2O2 Propiolic acid 1A'Cs
996 H2SeO4 Selenic acid 1AC2
997 C3H3NO Oxazole 1A'Cs
998 CH3COCCH 3-butyn-2-one 1A'Cs
999 C3H4O2 Methyl glyoxal 1A'Cs
1000 HOCHCCHOH allenediol 1AC2
1001 C2H4O3 1,2,3-trioxolane 1A'Cs
1002 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1003 CH3OCH2CN Methoxyacetonitrile 1AC1
1004 CH3SO2NH2 methanesulfonamide 1A'Cs
1005 CH2CHSCHCH2 Divinyl sulfide   
1006 CH3CH2COOH Propanoic Acid 1A'Cs
1007 C2H6O2S Dimethyl sulfone 1A1C2v
1008 C4H8S Thiophene, tetrahydro- 1AC1
1009 C4H10O 1-Butanol 1A'Cs
1010 C4H10O Methyl propyl ether 1AC1
1011 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1012 BrONO2 Bromine nitrate 1A'Cs
1013 SO2F2 Sulfuryl fluoride 1A1C2v
1014 TiF4 Titanium tetrafluoride 1A1Td
1015 GeF4 Germanium tetrafluoride 1A1Td
1016 GeCl4 Germanium Tetrachloride 1A1Td
1017 CBr2Cl2 dibromodichloromethane 1A1C2v
1018 CFBr3 fluorotribromomethane 1A1C3v
1019 CBr3Cl tribromochloromethane 1A1C3v
1020 SiBr4 Silicon tetrabromide 1A1Td
1021 ClOF3 Chlorine trifluoride oxide 1A'Cs
1022 HClO4 perchloric acid 1ACs
1023 CF3OH trifluoromethanol 1A'Cs
1024 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1025 SiCl3CH3 methyltrichlorosilane 1A1C3v
1026 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1027 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1028 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1029 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1030 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1031 NH3BF3 Amminetrifluoroboron 1A1C3v
1032 C6H2 hexatriyne 1ΣgD∞h
1033 C6H5- phenyl anion 1A1C2v
1034 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1035 C6H6 Benzvalene 1A1C2v
1036 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1037 C6H6 Trimethylenecycopropane 1A'D3h
1038 C6H7+ benzene, protonated 1A1C2v
1039 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1040 C6H10 1,5-Hexadiene 1AgC2
1041 C6H10 3-Hexyne 1A1C2v
1042 C6H12 (E)-hex-3-ene 1AGCi
1043 C6H12 (Z)-hex-3-ene 1AC2
1044 C6H12 2,3-dimethylbut-1-ene 1A'C2
1045 C6H12 hex-1-ene 1A'Cs
1046 C4H2N2 Fumaronitrile 1AgC2h
1047 C5H6N+ Pyridinium 1A1C2v
1048 Na2CO3 Sodium Carbonate 1A1C2v
1049 MgSO4 Magnesium Sulfate 1A1C2v
1050 C2H4N2S2 Ethanedithioamide 1AGC2h
1051 C2H4CO3 Ethylene carbonate 1A1C2v
1052 C2H4CO3 Ethylene carbonate 1AC2
1053 C2H4O4 Formic acid dimer 1AGC2h
1054 C5H6O 2H-Pyran   
1055 C5H6O Pentadienal   
1056 C3H6S3 1,3,5-Trithiane 1A1C3v
1057 C4H7NO Ethoxyacetonitrile 1A'Cs
1058 C5H8O Cyclopentanone 1AC2
1059 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1060 C4H8O2 Ethyl acetate 1A'Cs
1061 C5H10O 2-methylbutyraldehyde 1AC1
1062 ClCOClCO Oxalyl chloride 1AGC2h
1063 CF2CCl2 difluorodichloroethylene 1A1C2v
1064 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1065 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1066 CF3OF Trifluoromethylhypofluorite 1A'Cs
1067 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1068 AsF5 Arsenic pentafluoride 1A1'D3h
1069 SF5 Sulfur pentafluoride 2A1C4v
1070 SF5+ pentafluoro sulfur cation 1A1'D3h
1071 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1072 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1073 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1074 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1075 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1076 C4H8O2 Butanoic acid 1AC1
1077 C7H7 cycloheptatrienyl radical 2A2C2v
1078 C7H7+ cycloheptatrienyl cation 1A1'D7h
1079 C7H14 cycloheptane 1AC2
1080 C6H6O 2,5-Cyclohexadienone 1A1C2v
1081 C5H8O2 Acetylacetone 1AC2
1082 C7H10 Norbornene   
1083 C6H12O Oxepane   
1084 CF3COO- trifluoro acetate anion 1A'Cs
1085 PF6 Hexafluorophosphate neutral 2B2C2v
1086 PF6- Hexafluorophosphate ion 1A1GOh
1087 SeF6 Selenium hexafluoride 1A1GOh
1088 SF5Cl sulfur chloropentafluoride 1A1C4v
1089 CF3CHF2 pentafluoroethane 1A'Cs
1090 C8H6 Calicene 1A1C2v
1091 S4N4 Tetrasulfur tetranitride   
1092 C5H9NO2 Proline 1AC1
1093 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1094 C4F4 tetrafluorcyclobutadiene 1AGC2h
1095 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1096 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1097 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1098 C6H4Cl2 1,4-dichlorobenzene   
1099 C6H5NO nitrosobenzene 1A'Cs
1100 C9H12 n-propyl benzene 1A'Cs
1101 C(CN)4 tetracyanomethane 1A1Td
1102 C3H3N3O3 cyanuric acid 1A1'D3h
1103 C3F6 hexafluoropropene   
1104 C10H8 Azulene 1A1C2v
1105 C10H8 naphthalene 1AgD2h
1106 C10H22 Decane 1AGC2h
1107 C4F6 perfluorobutadiene 1AC2
1108 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1109 S2F10 disulphur decafluoride   
1110 C14H14 Bibenzyl 1AC2
1111 C6H5COC6H5 benzophenone 1AC2
1112 C19H16 Triphenylmethane 1AC3
1113 C24H12 Coronene 1A1GD6h
1114 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 H3+ hydrogen trimer cation h3+  
6 He- Helium atom anion he-  
7 He+ Helium atom cation he+  
8 HeH Helium hydride heh  
9 K Potassium atom k  
10 K- Potassium atom anion k-  
11 K+ Potassium atom cation k+  
12 Cu Copper atom cu  
13 Cu- Copper atom anion cu-  
14 Cu+ Copper atom cation cu+  
15 NaH- sodium hydride anion nah-  
16 KH Potassium hydride kh  
17 KH+ Potassium hydrogen cation kh+  
18 Ca Calcium atom ca  
19 Ca- Calcium atom anion ca-  
20 Ca+ Calcium atom cation ca+  
21 Zn Zinc atom zn  
22 Zn- Zinc atom anion zn-  
23 Zn+ Zinc atom cation zn+  
24 BeH- berylium monohydride anion beh-  
25 BeH+ beryllium monohydride cation beh+  
26 MgH magnesium monohydride mgh  
27 CaH Calcium monohydride cah  
28 CaH+ Calcium monohydride cation cah+  
29 ZnH Zinc monohydride znh  
30 ZnH+ Zinc, protonated znh+  
31 CaH2 Calcium Hydride cah2  
32 ZnH2 Zinc hydride znh2  
33 BH- boron monohydride anion bh-  
34 BH+ boron monohydride cation bh+  
35 AlH aluminum monohydride alh  
36 BH2 boron dihydride bh2  
37 AlH2 aluminum dihydride alh2  
38 AlH4- Aluminum tetrahydride anion alh4-  
39 Ti Titanium atom ti  
40 Ti- Titanium atom anion ti-  
41 Ti+ Titanium atom cation ti+  
42 Sn Tin atom sn  
43 Sn+ Tin cation sn+  
44 CH Methylidyne ch  
45 CH- methylidyne anion ch-  
46 CH+ Methylidyne cation ch+  
47 CH2- methylene anion ch2-  
48 CH4+ Methane cation ch4+  
49 SiH2D2 silane-d2 sih2d2  
50 SnH4 Stannane snh4  
51 SiH5+ Silane, protonated sih5+  
52 As Arsenic atomic as  
53 Sb Antimony atom sb  
54 NH Imidogen nh  
55 NH- Imidogen anion nh-  
56 NH+ imidogen cation nh+  
57 PH phosphorus monohydride ph  
58 SbH Antimony monohydride sbh  
59 NH2 Amino radical nh2  
60 PH2 Phosphino radical ph2  
61 AsH3+ Arsine cation ash3+  
62 SbH3 Stibine sbh3  
63 AsH4+ Arsonium ash4+  
64 NH4 Ammonium radical nh4  
65 PH4 Phosphoranyl radical ph4  
66 Cr Chromium atom cr  
67 Se Selenium atom se  
68 Te Tellurium atom te  
69 Te+ Tellurium atom cation te+  
70 TeH Telluryl radical teh  
71 H2O- water anion h2o-  
72 H2O+ water cation h2o+  
73 H2Te Hydrogen Telluride h2te  
74 Mn Manganese atom mn  
75 Br Bromine atom br  
76 I Iodine atom iodine  
77 I- Iodine atom anion iodine-  
78 I+ Iodine atom cation iodine+  
79 HF- hydrogen fluoride anion hf-  
80 HF+ hydrogen fluoride cation hf+  
81 HBr hydrogen bromide hbr  
82 HI Hydrogen iodide hi  
83 HI+ Hydrogen iodide cation hi+  
84 H2F+ dihydrogen fluoride cation h2f+  
85 H2I+ Iodonium h2i+  
86 Fe Iron atom fe  
87 Xe Xenon atom xe  
88 HeLi+ Helium Lithium cation heli+  
89 NeH+ neon hydrogen cation neh+  
90 XeH+ Xenon, protonated xeh+  
91 Co Cobalt atom cobalt  
92 Ni Nickel atom ni  
93 NaLi lithium sodium lina  
94 LiK Lithium Potassium lik  
95 NaK Sodium Potassium nak  
96 NaK+ Sodium Potassium diatomic cation nak+  
97 K2 Potassium diatomic k2  
98 Cu2 Copper diatomic cu2  
99 Be2+ Beryllium diatomic cation be2+  
100 Ca2 Calcium diatomic ca2  
101 LiAl Lithium Aluminum lial  
102 B2- Boron diatomic anion b2-  
103 Al2 Aluminum diatomic al2  
104 HBBH Diborane(2) hbbh  
105 B2H6+ Diborane cation b2h6  
106 CaC Calcium monocarbide cac  
107 C2 Carbon diatomic c2  
108 C2- carbon diatomic anion c2-  
109 Si2 Silicon diatomic si2  
110 SiGe Silicon Germanium sige  
111 ZnCH2 Zinc methylene znch2  
112 C2H2+ acetylene cation c2h2+  
113 CCH2 vinylidene vinylidene  
114 H2CC- vinylidene anion h2cc-  
115 HCCH- acetylene anion c2h2-  
116 Si2H2 disilyne si2h2  
117 CH3Li methyl lithium ch3li  
118 CuCH3 monomethyl copper cuch3  
119 ZnCH3 Zinc monomethyl znch3  
120 CH3CH methylmethylene ch3ch  
121 CH2SiH2 silaethylene ch2sih2  
122 Si2H4 Disilene si2h4  
123 C2H5+ Ethyl cation c2h5+  
124 CH3SiH3 methyl silane ch3sih3  
125 Si2H6 disilane si2h6  
126 LiP Lithium monophosphide lip  
127 MgN Magnesium Nitride mgn  
128 BN- boron nitride anion bn-  
129 BN+ boron nitride cation bn+  
130 AlN Aluminum nitride aln  
131 CN+ Cyano cation cn+  
132 CP Carbon monophosphide cp  
133 SiN Silicon nitride sin  
134 TiN Titanium mononitride tin  
135 PN Phosphorus mononitride pn  
136 SbN Antimony nitride sbn  
137 HNB hydrogen nitrogen boron hnb  
138 HNC hydrogen isocyanide hnc  
139 HCN- Hydrogen cyanide anion hcn-  
140 HNC+ hydrogen isocyanide cation hnc+  
141 HCP Phosphaethyne hcp  
142 HCP+ Phosphaethyne cation hcp+  
143 NNH Dinitrogen monohydride nnh  
144 HPO Hydrogen phosphorus oxide hpo  
145 LiNH2 lithium amide linh2  
146 H2CN+ hydrocyanonium cation h2cn+  
147 H2NN Isodiazene h2nn  
148 CH2NH Methanimine ch3n  
149 CH2NH+ Methanimine cation ch2nh+  
150 CHNH2 aminomethylene chnh2  
151 CHNH2+ Aminocarbene cation chnh2+  
152 BH2NH2 Boranamine bh2nh2  
153 P2H4 Diphosphine p2h4  
154 CH3PH2 Methyl phosphine ch3ph2  
155 SiH3NH2 Silane, amino sih3nh2  
156 BH3PH3 borane phosphine bh3ph3  
157 N2H7+ ammonia ammonium dimer n2h7+  
158 KO Potassium monoxide ko  
159 KO+ Potassium monoxide cation ko+  
160 CuO Copper Monoxide cuo  
161 LiSe Lithium monoselenide lise  
162 BeS beryllium sulfide bes  
163 MgO magnesium oxide mgo  
164 CaO Calcium monoxide cao  
165 MgS magnesium sulfide mgs  
166 CaS Calcium sulfide cas  
167 ZnO zinc monoxide zno  
168 AlO Aluminum monoxide alo  
169 BS boron sulfide bs  
170 AlS Aluminum sulfide als  
171 GaS Gallium monosulfide gas  
172 BO+ boron monoxide cation bo+  
173 CS carbon monosulfide cs  
174 SiO Silicon monoxide sio  
175 SiS silicon monosulfide sis  
176 CSe Carbon monoselenide cse  
177 SiSe Silicon Monoselenide sise  
178 SiSe+ Silicon Monoselenide cation sise+  
179 GeSe Germanium monoselenide gese  
180 NO- nitric oxide anion no-  
181 O2-- dioxygen dianion o2--  
182 S2 Sulfur diatomic s2  
183 SeO Selenium monoxide seo  
184 SeS Selenium monosulfide ses  
185 SeS- selenium monosulfide anion ses-  
186 TeO Tellurium monoxide teo  
187 Se2 Selenium diatomic se2  
188 Te2 Tellurium diatomic te2  
189 NaOH sodium hydroxide naoh  
190 KOH Potassium hydroxide koh  
191 MgOH magnesium hydroxide mgoh  
192 CaOH Calcium monohydroxide caoh  
193 HBS hydrogen boron sulfide hbs  
194 COH Hydroxymethylidyne coh  
195 HCO Formyl radical hco  
196 HCS Thioformyl radical hcs  
197 HNO Nitrosyl hydride hno  
198 HNO- Nitrosyl hydride anion hno-  
199 HSO+ Sulfur Monoxide, S-protonated HSO+  
200 SOH Sulfur Hydroxide soh  
201 SOH+ Sulfur Monoxide, protonated soh+  
202 H2CO+ formaldehyde cation h2co+  
203 H2CSe Selenoformaldehyde h2cse  
204 H2OO water oxide h2oo  
205 HOSH hydrogen thioperoxide hosh  
206 H2Se2 hydrogen diselenide h2se2  
207 CH3O Methoxy radical ch3o  
208 CH3S thiomethoxy ch3s  
209 NH2OH+ Hydroxylamine cation nh2oh+  
210 NH2SH Thiohydroxylamine nh2sh  
211 NH3S sulfidoazane nh3s  
212 SiH3OH silanol sih3oh  
213 CH3SeH Methane selenol ch3seh  
214 NH2OH2+ protonated hydroxylamine nh2oh2+  
215 NH3OH+ N-protonated hydroxylamine nh3oh+  
216 H2ONH3 Water Ammonia Dimer h2onh3  
217 KF Potassium Fluoride kf  
218 NaCl+ sodium chloride cation nacl+  
219 KCl Potassium Chloride kcl  
220 CuF Copper monofluoride cuf  
221 LiBr Lithium Bromide libr  
222 CuCl Copper monochloride cucl  
223 NaBr Sodium Bromide nabr  
224 KBr Potassium Bromide kbr  
225 LiI Lithium Iodide lii  
226 NaI Sodium Iodide nai  
227 KI Potassium Iodide ki  
228 BeF Beryllium monofluoride bef  
229 BeCl beryllium monochloride becl  
230 MgF Magnesium monofluoride mgf  
231 CaF Calcium monofluoride caf  
232 MgCl magnesium monochloride mgcl  
233 CaCl calcium monochloride cacl  
234 ZnF- Zinc monofluoride anion znf-  
235 ZnF+ Zinc monofluoride cation znf+  
236 ZnCl Zinc monochloride zncl  
237 CaBr Calcium monobromide cabr  
238 BF- Boron monofluoride anion bf-  
239 BF+ Boron monofluoride cation bf+  
240 AlF Aluminum monofluoride alf  
241 BCl boron monochloride bcl  
242 AlBr Aluminum monobromide albr  
243 AlI Aluminum monoiodide ali  
244 GaBr Gallium monobromide gabr  
245 CF Fluoromethylidyne cf  
246 CF+ carbon monofluoride cation cf+  
247 CCl carbon monochloride ccl  
248 SiCl Clorosilylidyne sicl  
249 GeCl Germanium monochloride gecl  
250 GeCl+ Germanium monochloride cation gecl+  
251 SiBr+ Silicon monobromide cation sibr+  
252 NF nitrogen fluoride nf  
253 NF- nitrogen monofluorine anion nf-  
254 NF+ nitrogen monofluoirde cation nf+  
255 PF phosphorus monofluoride pf  
256 PCl phosphorus chloride pcl  
257 PBr Phosphorus monobromide pbr  
258 SbF Antimony monofluoride sbf  
259 SbCl Antimony monochloride sbcl  
260 FO- flourine oxide anion fo-  
261 FO+ fluorine monoxide cation fo+  
262 ClO Monochlorine monoxide clo  
263 BrO+ Bromine monoxide cation bro+  
264 SBr Sulfur monobromide radical sbr  
265 SBr+ Sulfur monobromide cation sbr+  
266 IO Iodine monoxide io  
267 SeBr Selenium monobromide sebr  
268 BrCl Bromine monochloride brcl  
269 F2+ flourine diatomic cation f2+  
270 ClF Chlorine monofluoride clf  
271 ClF- clorine monofluoride anion clf-  
272 BrF Bromine monofluoride brf  
273 BrF+ bromine fluoride cation brf+  
274 BrCl+ bromine chloride cation brcl+  
275 IF Iodine monofluoride if  
276 Br2 Bromine diatomic br2  
277 ICl Iodine monochloride icl  
278 IBr Iodine monobromide ibr  
279 I2 Iodine diatomic i2  
280 I2+ Iodine diatomic cation i2+  
281 HCF Fluoromethylene hcf  
282 HSiF fluorosilylene hsif  
283 HSiCl Chlorosilylene hsicl  
284 HSiBr monobromosilylene hsibr  
285 HOF Hypofluorous acid hfo  
286 HOCl hypochlorous acid hocl  
287 HOCl+ hypochlorous acid cation hocl+  
288 HOI Hypoiodous acid hoi  
289 FHF Hydrogen difluoride fhf  
290 ClFH+ Chlorine fluoride, F-protonated clfh+  
291 FClH+ Chlorine fluoride, Cl-protonated fclh+  
292 CH2F+ fluoromethyl cation ch2f+  
293 CH2Cl+ chloromethyl cation ch2cl+  
294 NH2Cl chloramine nh2cl  
295 H2F2 Hydrogen fluoride dimer h2f2  
296 CH3F+ methyl fluoride cation ch3f+  
297 CH3Cl Methyl chloride ch3cl  
298 CH3Cl+ Methyl chloride cation ch3cl+  
299 SiH3F monofluorosilane sih3f  
300 SiH3Cl chlorosilane sih3cl  
301 CH3Br methyl bromide ch3br  
302 GeH3F monofluorogermane geh3f  
303 GeH3Cl monochlorogermane geh3cl  
304 CH3I methyl iodide ch3i  
305 SiH3I Silyl Iodide sih3i  
306 NH3Cl+ protonated monochloroammonia nh3cl+  
307 CH3ClH+ methyl chloride, protonated ch3clh+  
308 NH4Cl Ammonium chloride nh4cl  
309 LiNe+ Lithium Neon cation line+  
310 SiC2 Silicon dicarbide sic2  
311 C3H3 Propargyl radical propargyl  
312 C3H4 cyclopropene cprop  
313 CH2CCH2 allene allene  
314 CH3CCH propyne propyne  
315 Zn(CH3)2 dimethyl zinc dmz  
316 Si3H8 trisilane si3h8  
317 KCN Potassium cyanide kcn  
318 CuCN Copper cyanide cucn  
319 AlCN Aluminum monocyanide alcn  
320 AlNC Aluminum isocyanide alnc  
321 CNN Diazocarbene cnn  
322 N3- azide anion n3-  
323 HCNN diazomethyl radical hcnn  
324 HN3 hydrogen azide hn3  
325 HN3+ Hydrazoic acid cation hn3+  
326 HNCNH diiminomethane hncnh  
327 CH2N2 diazirine ch2n2  
328 CH2NN diazomethane ch2nn  
329 HNNNH+ 1,2-Triazadienium n2h3+  
330 NH2NN+ hydrazoic acid, protonated nh2nn+  
331 CH3CN- acetonitrile anion ch3cn-  
332 CH3CN+ Acetonitrile cation ch3cn+  
333 CH3NC methyl isocyanide ch3nc  
334 HCNCH2+ 2H-Azirine cation hcnch2+  
335 NH2CNH+ cyanamide, cn protonated nh2cnh+  
336 NH3CN+ cyanamide, amine protonated nh3cn+  
337 NHCHNH2 aminomethanimine cn2h4  
338 C2H5N Aziridine c2h5n  
339 CH2CHNH2 aminoethene aminoethene  
340 CH2NCH3 N-methylmethanimine nmm  
341 NH2BHNH2 diaminoborane nh2bhnh2  
342 CH3NHCH3 Dimethylamine ch3nhch3  
343 NH2CH2NH3+ diaminoethane, protonated pdam  
344 Na2S Sodium sulfide na2s  
345 LiO2 Lithium dioxide lio2  
346 NaO2 Sodium superoxide nao2  
347 CNO- fulminate cno-  
348 NCO- cyanate nco-  
349 SCN thiocyanato radical scn  
350 SCN- thiocyanide anion scn-  
351 BO2 Boron dioxide bo2  
352 CO2- Carbon dioxide anion co2-  
353 OCS Carbonyl sulfide cos  
354 SiO2 silicon dioxide sio2  
355 CS2 Carbon disulfide cs2  
356 CS2+ Carbon disulfide cation cs2+  
357 OCSe Carbonyl selenide ocse  
358 SCSe Carbon sulfide selenide scse  
359 SCTe Carbon sulfide Telluride scte  
360 NSO sulfinyl amidogen NSO  
361 PO2 Phosphorus dioxide po2  
362 PO2- Phosphorus dioxide anion po2-  
363 SNO Nitrogen oxide sulfide sno  
364 SSO Disulfur monoxide sso  
365 S3 Sulfur trimer s3  
366 SeO2 Selenium dioxide seo2  
367 TeO2 Tellurium Dioxide teo2  
368 HCCO ketenyl radical ketenyl  
369 CS2H+ Carbon disulfide, protonated cs2h+  
370 HNCO Isocyanic acid hnco  
371 HOCN cyanic acid hocn  
372 HNCS Isothiocyanic acid hncs  
373 HSCN thiocyanic acid hscn  
374 HCO2- formate anion hco2-  
375 HNNO nitrosoazane hnno  
376 HOCO Hydrocarboxyl radical hoco  
377 HNO2 Nitrous acid hno2  
378 C2H2O Oxirene oxirene  
379 CH2CO Ketene ch2co  
380 HCCOH ethynol hccoh  
381 CH2CS Thioketene ch2cs  
382 CH2O2 Dioxirane diox  
383 CH3CO Acetyl radical ch3co  
384 CH3CO- Acetyl anion ch3co-  
385 CHSNH2 thioformamide chsnh2  
386 NHCHSH Methanimidothioic acid nhchsh  
387 CH3OO methylperoxy radical ch3oo  
388 C2H4O Ethylene oxide c2h4o  
389 C2H4O+ ethylene oxide cation c2h4o+  
390 CH2CHOH ethenol ch2choh  
391 CH3CHO Acetaldehyde ch3cho  
392 CH3CHO+ acetaldehyde cation ch3cho+  
393 H2COCH2+ Methyl, (methyleneoxoniumyl)- h2coch2+  
394 C2H4S Thiirane thiirane  
395 CH2CHSH Ethenethiol ch2chsh  
396 CH3CHS Thioacetaldehyde ch3chs  
397 NH2CHOH+ Formamide, O-protonated nh2choh+  
398 NH3CHO+ Formamide, N-Protonated nh3cho+  
399 CH3OOH Methyl peroxide ch3ooh  
400 CH3SSH Hydrogen methyl disulfide ch3ssh  
401 HSCH2SH Methanedithiol ch4s2  
402 H2OH2CO water formaldehyde dimer h2oh2co  
403 NH2CH2OH aminomethanol nh2ch2oh  
404 CH3CH2OH Ethanol etoh  
405 CH3OCH3 Dimethyl ether meome  
406 CH3SCH3 Dimethyl sulfide mesme  
407 CH3SCH3+ dimethyl sulfide cation mesme+  
408 CH3OHH2O methanol water dimer ch3ohh2o  
409 H2OCH3OH water methanol dimer h2och3oh  
410 ZnF2 Zinc difluoride znf2  
411 FCN Cyanogen fluoride fcn  
412 ClCN chlorocyanogen clcn  
413 BrCN Cyanogen bromide brcn  
414 ICN Cyanogen iodide icn  
415 FBO Boron monofluoride monoxide fbo  
416 MgCl2 Magnesium dichloride mgcl2  
417 CaCl2 Calcium Chloride cacl2  
418 ZnCl2 Zinc dichloride zncl2  
419 BeBr2 Beryllium bromide bebr2  
420 CaBr2 Calcium dibromide cabr2  
421 CaF2 Calcium difluoride caf2  
422 FNO Nitrosyl fluoride fno  
423 ClNO Nitrosyl chloride clno  
424 OPCl Phosphorus oxychloride opcl  
425 INO Nitrosyl iodide ino  
426 CF2 Difluoromethylene cf2  
427 CCl2 dichloromethylene ccl2  
428 SiCl2 Dichlorosilylene sicl2  
429 FOO Dioxygen monofluoride radical foo  
430 FOO+ Fluorine dioxide cation foo+  
431 ClOO chloroperoxy radical cloo  
432 OClO Chlorine dioxide oclo  
433 ClS2 Sulfur chloride cls2  
434 BrOO Bromine dioxide broo  
435 NF2 Difluoroamino radical nf2  
436 PF2 Phosphorus difluoride pf2  
437 PF2+ Phosphorus difluoride cation pf2+  
438 F2O Difluorine monoxide f2o  
439 SF2 sulfur difluoride sf2  
440 Cl2O Dichlorine monoxide cl2o  
441 SeF2 Selenium difluoride sef2  
442 SeCl2 Selenium Dichloride secl2  
443 SBr2 Sulfur dibromide sbr2  
444 SeBr2 Selenium dibromide sebr2  
445 Br3- tribromide anion br3-  
446 I3- triiodide i3-  
447 SFCl Sulfur chloride fluoride sfcl  
448 HCCF Fluoroacetylene hccf  
449 HFCO formyl fluoride hfco  
450 BHF2 Difluoroborane bhf2  
451 BHCl2 Borane, dichloro- bhcl2  
452 CHF2+ difluoromethyl cation chf2+  
453 CHFCl Chlorofluoromethyl radical chfcl  
454 CHFCl+ Chlorofluoromethyl cation chfcl+  
455 CHCl2+ dichloromethyl cation chcl2+  
456 CHBr2 dibromomethyl radical chbr2  
457 NHF2 difluoramine nhf2  
458 NHCl2 dichloroamine nhcl2  
459 CH2F2 Methane, difluoro- ch2f2  
460 CH2FCl fluorochloromethane ch2fcl  
461 SiH2F2 difluorosilane sih2f2  
462 CH2Cl2 Methylene chloride ch2cl2  
463 CH2FI fluoroiodomethane ch2fi  
464 CH2Br2 dibromomethane ch2br2  
465 CH2ClI chloroiodomethane ch2cli  
466 CH2BrI bromoiodomethane ch2bri  
467 CH2I2 Diiodomethane ch2i2  
468 CH3MgBr Methyl Magnesium Bromide ch3mgbr  
469 CH2CHF Ethene, fluoro- ch2chf  
470 CH2CHF+ fluoroethene cation ch2chf+  
471 C2H3Cl Ethene, chloro- ch2chcl  
472 C2H3Br vinyl bromide c2h3br  
473 C2H3I Vinyl iodide c2h3i  
474 CH2FOH fluoromethanol ch2foh  
475 CH3OCl methyl hypochlorite ch3ocl  
476 C2H5F fluoroethane c2h5f  
477 CH3CH2Cl Ethyl chloride c2h5cl  
478 CH3SiFH2 fluoromethylsilane ch3sifh2  
479 C2H5Br Ethyl bromide etbr  
480 C2H5I Ethyl iodide c2h5i  
481 XeF2 Xenon difluoride xef2  
482 C4 Carbon tetramer c4  
483 C2H3CCH 1-Buten-3-yne c2h3cch  
484 C4H4 Tetrahedrane c4h4  
485 H2CCCCH2 Butatriene h2cccch2  
486 C4H6 1-Methylcyclopropene c3100047  
487 C4H6 Cyclobutene c822355  
488 C4H6 Methylenecyclopropane c6142730  
489 CH2CCHCH3 1,2-Butadiene butad12  
490 CH3CCCH3 2-Butyne c503173  
491 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
492 CH3CHCHCH3 2-Butene, (E)- bute2e  
493 CH3CHCHCH3 2-Butene, (Z)- bute2z  
494 B(CH3)3 trimethylborane bme3  
495 Al(CH3)3 trimethyl aluminum tma  
496 C(CH3)3 Tert-butyl radical tbutyl  
497 CH2CH(CH3)2 Isobutyl radical isobutyl  
498 CH3CHCH2CH3 2-Butyl radical butyl2  
499 CH3CH(CH3)CH3 Isobutane isobutane  
500 SiH(CH3)3 trimethylsilane trimsi  
501 P4 Phosphorus tetramer p4  
502 HCCCN Cyanoacetylene hcccn  
503 H2CNCN cyanamide, methylene ch2ncn  
504 HNCCNH Ethenediimine hnccnh  
505 C3H3N acrylonitrile ch2chcn  
506 C2H5CN ethyl cyanide c2h5cn  
507 H2NCHCHNH2 diaminoethylene dae  
508 C3H7N Cyclopropylamine cpram  
509 C3H7N Azetidine azet  
510 C2H8N2 Ethylenediamine ethdiam  
511 CH3NHNHCH3 dimethyl hydrazine dmh  
512 CH3CH(NH2)CH3 2-Propanamine pram2  
513 N(CH3)3 Trimethylamine trimeam  
514 N(SiH3)3 trisilylamine tsa  
515 As(CH3)3 trimethyl arsine tmas  
516 Li2O2 dilithium dioxide li2o2  
517 Na2O2 disodium dioxide na2o2  
518 K2O2 dipotassium dioxide k2o2  
519 B2O2 Diboron dioxide b2o2  
520 CO3-- carbonate co3--  
521 CS3-- Carbonotrithioate cs3--  
522 NO3 Nitrogen trioxide no3  
523 SO3 Sulfur trioxide so3  
524 SO3-- Sulfate dianion so3--  
525 S4 Sulfur tetramer s4  
526 TeO3 Tellurium trioxide teo3  
527 HCO3- bicarbonate anion hco3-  
528 HNO3 Nitric acid hno3  
529 HSO3 Hydroxysulfonyl radical hso3  
530 C2H2CO cyclopropenone c2h2co  
531 C3H2O Propadienal c3h2o  
532 HCCCHO 2-propynal hcccho  
533 C2H2O2 Ethanedial c2h2o2  
534 C2H2O2+ Ethanedial cation c2h2o2+  
535 H2CS3 thiocarbonic acid h2cs3  
536 C2H3NO Nitrosoethylene c2h3no  
537 CH3NCO methylisocyante ch3nco  
538 HOCH2CN cyanomethanol hoch2cn  
539 CH3COO- acetate anion ch3coo-  
540 CH3NO2 Methane, nitro- ch3no2  
541 CH3ONO Methyl nitrite ch3ono  
542 H3BO3 Boric acid h3bo3  
543 H3AlO3 Aluminum hydroxide h3alo3  
544 C3H4O 2-Propyn-1-ol c107197  
545 C3H4O allenol c9000071  
546 C3H4O Cyclopropanone cpone  
547 C3H4O Methylketene c6004440  
548 CH2CHCHO Acrolein c3h4o  
549 NH2CONH2+ Urea cation urea+  
550 NH2CSNH2 Thiourea thiourea  
551 C2H4O2 1,3-dioxetane c2h4o2  
552 CH3COOH Acetic acid ch3cooh  
553 CH3OCHO methyl formate ch3ocho  
554 CHOCH2OH hydroxy acetaldehyde haa  
555 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
556 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
557 HCOOHH2O Formic acid water dimer hcoohh2o  
558 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
559 CH2C(OH)NH2 1-amino vinyl alchohol ava  
560 CH3C(OH)=NH Ethaninidic acid eia  
561 CH3CONH2 Acetamide acetamide  
562 CH3CSNH2 Ethanethioamide ch3csnh2  
563 C2H5OO ethylperoxy radical c2h5oo  
564 C3H6O Propylene oxide prox  
565 CH3CH2CHO Propanal propanal  
566 CH3COCH3 Acetone acetone  
567 C3H6S Thietane thietane  
568 C3H6S Thiirane, methyl- methiirane  
569 C2H6O2 1,2-Ethanediol ethdiol  
570 CH3OOCH3 dimethylperoxide dmp  
571 CH3SOCH3 Dimethyl sulfoxide dmso  
572 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
573 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
574 CH3COHCH3+ acetone, protonated acetoneh+  
575 C3H7OH 1-Propanol proh  
576 CH3CHOHCH3 Isopropyl alcohol isoproh  
577 C3H7SH 1-Propanethiol prsh  
578 CH3CHSHCH3 2-Propanethiol isoprsh  
579 CH3SCH2CH3 Ethane, (methylthio)- etsme  
580 H2OCH3OCH3 water dimethylether dimer h2och3och3  
581 Li2F2 Lithium fluoride dimer li2f2  
582 Na2F2 Sodium Fluoride Dimer na2f2  
583 Na2Cl2 Disodium dichloride na2cl2  
584 C2F2 difluoroacetylene c2f2  
585 C2Cl2 dichloroacetylene c2cl2  
586 C2Cl2+ dichloroacetylene cation c2cl2+  
587 ClNO2 Nitryl chloride clno2  
588 N2F2 (Z)-Difluorodiazene n2f2_z  
589 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
590 CF2O Carbonic difluoride f2co  
591 CF2O+ Carbonic difluoride cation f2co+  
592 COFCl Carbonic chloride fluoride cofcl  
593 CCl2O Phosgene cl2co  
594 BClF2 Chlorodifluoroborane bclf2  
595 AlF2Cl Aluminum chloride difluoride alclf2  
596 AlFCl2 Aluminum dichloride fluoride alcl2f  
597 BCl3 Borane, trichloro- bcl3  
598 BCl3+ Boron Trichloride cation bcl3+  
599 AlCl3 Aluminum trichloride alcl3  
600 AlBr3 Aluminum Bromide albr3  
601 ClO3 Chlorine trioxide clo3  
602 ClO3- chlorate anion clo3-  
603 BrO3- Bromate anion bro3-  
604 CF3 Trifluoromethyl radical cf3  
605 CF2Cl difluorochloromethyl radical cf2cl  
606 CFCl2 dichlorofluoromethyl radical cfcl2  
607 CCl3 Trichloromethyl radical ccl3  
608 SiCl3 trichlorosilyl radical sicl3  
609 CBr3 tribromomethyl radical cbr3  
610 FSSF Difluorodisulfane fssf  
611 S2F2 Thio-thionyl fluoride s2f2  
612 SOCl2 thionyl chloride socl2  
613 SSCl2 Thiothionyl chloride sscl2  
614 SeOCl2 selenium oxychloride seocl2  
615 NF3 Nitrogen trifluoride nf3  
616 PF3 Phosphorus trifluoride pf3  
617 PCl3 Phosphorus trichloride pcl3  
618 SbF3 Antimony Trifluoride sbf3  
619 SbCl3 Antimony Trichloride sbcl3  
620 AsBr3 Arsenic tribromide asbr3  
621 NI3 Nitrogen triiodide ni3  
622 PI3 Phosphorus triiodide pi3  
623 ClSSCl Disulfur dichloride s2cl2  
624 BrF3 Bromine trifluoride brf3  
625 IF3 iodone trifluoride if3  
626 CHF3 Methane, trifluoro- chf3  
627 CHF2Cl difluorochloromethane chf2cl  
628 SiHF3 trifluorosilane sihf3  
629 CHFCl2 fluorodichloromethane chfcl2  
630 CHCl3 Chloroform chcl3  
631 SiHCl3 Trichlorosilane sihcl3  
632 CHF2I difluoroiodomethane chf2i  
633 CHBr2F dibromofluoromethane chbr2f  
634 CHFClI fluorochloroiodomethane chfcli  
635 CHCl2I dichloroiodomethane chcl2i  
636 CHClBr2 Methane, dibromochloro- chclbr2  
637 CHBr3 bromoform chbr3  
638 CHI3 Iodoform chi3  
639 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
640 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
641 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
642 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
643 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
644 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
645 C2H2Br2 1,1-dibromoethene c2h2br2  
646 CH2FCHO Fluoroacetaldehyde ch2fcho  
647 CH3COF Acetyl fluoride ch3cof  
648 CH2ClCHO chloroacetaldehyde ch2clcho  
649 CH3COCl Acetyl Chloride ch3cocl  
650 C2H4F2 1,2-difluoroethane c2h4f2  
651 CH3CHF2 Ethane, 1,1-difluoro- ch3chf2  
652 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
653 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
654 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
655 CH2BrCH2Br Ethane, 1,2-dibromo- ch2brch2br  
656 CH2CFCH3 2-fluoropropene 2fpro  
657 CH2CHCH2F Allyl Fluoride allylf  
658 CH3CHCHF trans-1-Fluoro-1-propene propene1ft  
659 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
660 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
661 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
662 CH2FCH2OH 2-fluoroethanol ch2fch2oh  
663 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
664 CH3CH2CH2Br n-propyl bromide prbr  
665 CH3CHBrCH3 i-propyl bromide iprbr  
666 C3H9O+ trimethyl oxonium cation c3h9o+  
667 C5H4 pentatetraene ptrene  
668 C5H5 cyclopentadienyl radical c5h5  
669 C5H5- cylopentadienyl anion c5h5-  
670 C5H6 1,3-Cyclopentadiene c542927  
671 C5H6 1-Buten-3-yne, 2-methyl- c78808  
672 C5H6 3-Penten-1-yne, (E)- c2004695  
673 C5H6 3-Penten-1-yne, (Z)- c1574409  
674 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
675 C5H6 Cyclopropylacetylene c6746947  
676 C5H7 1,3-pentadienyl radical pdyl  
677 C5H8 1,2-Butadiene, 3-methyl- c598254  
678 C5H8 1,2-Pentadiene c591957  
679 C5H8 1,3-Butadiene, 2-methyl- c78795  
680 C5H8 1,3-Pentadiene, (E)- c2004708  
681 C5H8 1,3-Pentadiene, (Z)- c1574410  
682 C5H8 1,4-Pentadiene c591935  
683 C5H8 1-pentyne a1pentyne  
684 C5H8 2,3-Pentadiene c591968  
685 C5H8 Bicyclo[1.1.1]pentane bcp  
686 C5H8 Cyclobutane, methylene- c1120565  
687 C5H8 Cyclopentene c142290  
688 CH3CCCH2CH3 2-Pentyne 2pentyne  
689 C5H10 1-Butene, 2-methyl- c563462  
690 C5H10 2-Butene, 2-methyl- c513359  
691 C5H10 2-Pentene, (E)- c646048  
692 C5H10 2-Pentene, (Z)- c627203  
693 C5H10 Cyclopentane c287923  
694 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
695 CH2CHCH2CH2CH3 1-pentene pentene  
696 C5H11 2-Methylbut-2-yl radical c4348350  
697 C5H12 Butane, 2-methyl- buta2  
698 C5H12 Pentane pentane  
699 C5H12 Propane, 2,2-dimethyl- neopentane  
700 Si(CH3)4 tetramethylsilane tms  
701 N2O3 Dinitrogen trioxide n2o3  
702 C3H2N2 Malononitrile c3h2n2  
703 C2H3N3 1H-1,2,4-Triazole c288880  
704 C3H4N2 1H-Pyrazole 1hpyraz  
705 C4H5N (E)-2-Butenenitrile c627269  
706 C4H5N (Z)-2-Butenenitrile c1190767  
707 C4H5N 2H-pyrrole pyrrole2  
708 C4H5N 3H-pyrrole pyrrole3  
709 C4H5N Cyclopropanecarbonitrile c5500210  
710 C4H5N Pyrrole pyrrole  
711 CH2CHCH2CN Allylcyanide ch2chch2cn  
712 C3H6N2 3-Aminopropionitrile c151188  
713 C5H8 Bicyclo[2.1.0]pentane c185944  
714 C5H8 Spiropentane c157404  
715 C4H9N Cyclobutylamine cbam  
716 C4H9N Pyrrolidine pyrrolidine  
717 C3H10N2 1,2-Diaminopropane diampr12  
718 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
719 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
720 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
721 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
722 C3O2 Carbon suboxide c3o2  
723 B2O3 diboron trioxide b2o3  
724 CaCO3 Calcium Carbonate caco3  
725 PO4--- phosphate po4---  
726 SO4-- sulfate so4--  
727 HSO4- bisulfate anion hso4-  
728 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
729 CHOCOOH oxo acetic acid oaa  
730 CHOOCHO diformyl ether choocho  
731 H2SO4 Sulfuric acid h2so4  
732 C3H3NO Isoxazole isox  
733 C3H3NS Thiazole thiazole  
734 CH3C(O)OO acetyl peroxy radical ch3coo2  
735 CH3NO3 Methyl nitrate ch3no3  
736 H3PO4 Phosphoric Acid h3po4  
737 C4H4O Furan furan  
738 C4H4O+ Furan cation furan+  
739 C4H4S Thiophene furans  
740 C4H4Se selenophene c4h4se  
741 C3H4O2 β–Propiolactone beta  
742 C3H4O2 2-Propenoic acid propenoic2  
743 C3H4O2 propanedial propanedial  
744 C3H4O2 propenalol propenalol  
745 C2H4O3 trioxolane124 triox  
746 HOCH2COOH Hydroxyacetic acid hac  
747 CH2CHCONH2 Acrylamide c79061  
748 CH5N3S Hydrazinecarbothioamide c79196  
749 H2NCH2COOH Glycine glycine  
750 C4H6O cis-2-butenal butenal2c  
751 C4H6O Cyclobutanone cbutone  
752 C4H6O Furan, 2,3-dihydro- furan23h  
753 C4H6O Furan, 2,5-dihydro- furan25h  
754 CH2CHOCHCH2 Vinyl ether vinylether  
755 CHOCHCHCH3 2-Butenal butenal2  
756 C4H6S Thiophene, 2,3-dihydro- thiop23h  
757 C4H6S Thiophene, 2,5-dihydro- thiop25h  
758 C2H6N2O Urea, methyl- c598505  
759 C3H6O2 1,3-Dioxolane dioxolane  
760 CH3COOCH3 methyl acetate aame  
761 HCOOC2H5 Ethyl formate faee  
762 CH3SSSCH3 dimethyl trisulfide c2h6s3  
763 C3H7NO dimethylformamide dmf  
764 C3H7NO Propanamide propanam  
765 C2H3OC2H5 Ethene, ethoxy- c109922  
766 C4H8O Cyclobutanol c2919235  
767 C4H8O Furan, tetrahydro- thf  
768 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
769 CH3COCH2CH3 2-Butanone buta2one  
770 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
771 CHOCH2CH2CH3 Butanal butanal  
772 C3H8O2 1,3-Propanediol c504632  
773 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
774 C3H8O2 Methane, dimethoxy- c109875  
775 C3H8O2 Propylene glycol c57556  
776 C3H8S2 1,3-Propanedithiol c109808  
777 C4H10O 1-Propanol, 2-methyl- c78831  
778 C4H10O 2-Butanol, (.+/-.)- butanol2  
779 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
780 C4H10O Ethoxy ethane etoet  
781 C4H10O Propane, 2-methoxy- c598538  
782 C4H10O+ 1-Butanol cation butanol1+  
783 C2H5SC2H5 Diethyl sulfide etset  
784 C4H9SH 1-Butanethiol bush  
785 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
786 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
787 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
788 FNO3 Fluorine nitrate fno3  
789 ClONO2 Chlorine nitrate clono2  
790 TiCl4 Titanium tetrachloride ticl4  
791 ClO4- perchlorate anion clo4-  
792 BF4- tetrafluoroboron anion bf4-  
793 ClFO3 Perchloryl fluoride clfo3  
794 SO2Cl2 Sulfuryl chloride so2cl2  
795 F3NO Nitrogen trifluoride oxide f3no  
796 F3PO Phosphoryl fluoride pf3o  
797 Cl3PO Phosphoryl chloride pcl3o  
798 CF4 Carbon tetrafluoride cf4  
799 CF3Cl Methane, chlorotrifluoro- cf3cl  
800 SiF4 Silicon tetrafluoride sif4  
801 CF2Cl2 difluorodichloromethane cf2cl2  
802 CFCl3 Trichloromonofluoromethane cfcl3  
803 CF3Br Bromotrifluoromethane cf3br  
804 CCl4 Carbon tetrachloride ccl4  
805 CCl4+ Carbon tetrachloride cation ccl4+  
806 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
807 SiCl4 Silane, tetrachloro- sicl4  
808 CBrCl2F bromodichlorofluoromethane cbrcl2f  
809 CF3I trifluoroiodomethane cf3i  
810 CBrCl3 Methane, bromotrichloro- cbrcl3  
811 CBr2F2 Methane, dibromodifluoro- cbr2f2  
812 CBr2ClF dibromochlorofluoromethane cbr2clf  
813 CCl3I trichloroiodomethane ccl3i  
814 CFClBrI fluorochlorobromoiodomethane cfclbri  
815 CF2I2 difluorodiiodomethane cf2i2  
816 CBr4 Carbon tetrabromide cbr4  
817 CCl2I2 dichlorodiiodomethane ccl2i2  
818 CBr3I tribromoiododmethane cbr3i  
819 GeBr4 Germanium tetrabromide gebr4  
820 CI4 tetraiodomethane ci4  
821 SiI4 silicon tetraiodide sii4  
822 SF4 Sulfur tetrafluoride sf4  
823 SeF4 Selenium tetrafluoride sef4  
824 SCl4 Sulfur tetrachloride scl4  
825 C2HF3 Trifluoroethylene c2hf3  
826 C2HF3+ Trifluoroethylene cation c2hf3+  
827 CHClCCl2 Trichloroethylene chclccl2  
828 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
829 HSO3F Fluorosulfonic acid hso3f  
830 CH2ClCCCl 1,3-dichloropropyne ch2clcccl  
831 CHClCCHCl 1,3-dichloroallene chclcchcl  
832 CHCl2CCH 3,3-dichloropropyne chcl2cch  
833 CHCl2CHO dichloroacetaldehyde chcl2cho  
834 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
835 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
836 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
837 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
838 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
839 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
840 NH3BCl3 Amminetrichloroboron nh3bcl3  
841 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
842 C3H5ClO Oxirane, (chloromethyl)- c106898  
843 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
844 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
845 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
846 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
847 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
848 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
849 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
850 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
851 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
852 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
853 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
854 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
855 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
856 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
857 C4H9F 1-fluorobutane butaf1  
858 CH3CHFCH2CH3 2-fluorobutane butaf2  
859 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
860 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
861 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
862 XeF4 Xenon tetrafluoride xef4  
863 C2H2N2O Furazan furazan  
864 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
865 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
866 C6H4 Benzyne benzyne  
867 C6H5 phenyl phenyl  
868 C6H6 Prismane prismane  
869 C6H6 2,4-Hexadiyne hexadiyne  
870 C6H6 3,4-Dimethylenecyclobutene cb34m  
871 C6H6 Benzene benzene  
872 C6H6 Dewar Benzene dewar  
873 C6H6+ Benzene cation c6h6+  
874 C6H8 (E)-hexa-1,3,5-triene c821078  
875 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
876 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
877 C6H8 1,3-Cyclohexadiene cyhexadiene13  
878 C6H8 1,4-Cyclohexadiene cyhexadiene14  
879 C6H8 3-Methylenecyclopentene c930267  
880 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
881 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
882 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
883 C6H10 1,3-Hexadiene, (E)- hexdi13e  
884 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
885 C6H10 1,4-Hexadiene, (E)- hexdi14t  
886 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
887 C6H10 1-Butyne, 3,3-dimethyl- c917920  
888 C6H10 1-Hexyne hexyne1  
889 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
890 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
891 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
892 C6H10 2-Hexyne c764352  
893 C6H10 cyclohexene cyclohexene  
894 C6H10 Cyclopentene, 1-methyl- c693890  
895 C6H10 Cyclopentene, 3-methyl- c1120623  
896 C6H10 Cyclopentene, 4-methyl- c1759815  
897 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
898 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
899 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
900 C6H12 (E)-2-Hexene e2hexene  
901 C6H12 (E)-3-methylpent-2-ene c616126  
902 C6H12 (Z)-3-methylpent-2-ene c922623  
903 C6H12 (Z)-hex-2-ene z2hexene  
904 C6H12 2,3-dimethyl-but-2-ene tmeet  
905 C6H12 3-methylenepentane c760214  
906 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
907 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
908 C6H12 Cyclohexane cyclohexane  
909 C6H12 Cyclopentane, methyl- c96377  
910 C6H12 Ethylcyclobutane c4806615  
911 C6H14 Butane, 2,2-dimethyl- buta22  
912 C6H14 Butane, 2,3-dimethyl- buta23  
913 C6H14 Hexane hexane  
914 C6H14 Pentane, 2-methyl- penta2  
915 C6H14 Pentane, 3-methyl- penta3  
916 C4N2 2-Butynedinitrile c4n2  
917 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
918 C2H2N4 sym-tetrazine ttz  
919 C3H3N3 1,3,5-Triazine triazine135  
920 CH3N5 5-Aminotetrazole c4418615  
921 C4H4N2 1,3-Diazine diazine13  
922 C4H4N2 Pyrazine pyrazine  
923 C4H4N2 Pyridazine pyridazine  
924 C4H4N2 Succinonitrile c110612  
925 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
926 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
927 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
928 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
929 C5H5N E-2,4-pentadienenitrile bdcn  
930 C5H5N Pyridine pyridine  
931 B3N3H6 borazine borazine  
932 C6H6 Fulvene fulvene  
933 C4H6N2 1H-Imidazole, 2-methyl- c693981  
934 C5H7N (E)-2-Pentenenitrile c26294984  
935 C5H7N (E)-3-Pentenenitrile c16529661  
936 C5H7N (Z)-2-Pentenenitrile c25899507  
937 C5H7N 1H-Pyrrole, 1-methyl- c96548  
938 C5H7N Cyclobutanecarbonitrile c4426113  
939 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
940 C5H9N Butanenitrile, 2-methyl- c18936179  
941 C5H9N Pentanenitrile c110598  
942 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
943 C6H10 Bicyclo[3.1.0]hexane c285585  
944 C5H11N Cyclopentanamine cypentam  
945 C5H11N Piperidine piper  
946 C4H12N2 1,2-Butanediamine c4426486  
947 C4H12N2 2-Methyl-1,2-propanediamine c811938  
948 Li2CO3 Lithium Carbonate li2co3  
949 C2O4-- oxalate anion c2o4  
950 N2O4 Dinitrogen tetroxide n2o4  
951 C3H2O3 vinylene carbonate vica  
952 C2H2O4 Oxalic Acid oxalic  
953 C2H3NO3 Oxamic acid oxamic  
954 C4H4O2 2(5H)-Furanone furanone  
955 C4H4O2 2-Oxetanone, 4-methylene- c674828  
956 C2H4N2O2 Oxalamide oxalamide  
957 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
958 C3H4S3 1,3-Dithiolane-2-thione c822388  
959 C4H5NO 3-Methylisoxazole isox3m  
960 C4H5NO Isoxazole, 5-methyl- c5765446  
961 C4H5NS 4-Methylthiazole c693958  
962 C2H5NO3 Nitric acid, ethyl ester c625581  
963 C5H6O 2-methylfuran furan2m  
964 C5H6O 3-Methylfuran furan3m  
965 C5H6S Thiophene, 2-methyl- c554143  
966 C5H6S Thiophene, 3-methyl- c616444  
967 C4H6O2 γ–Butyrolactone c96480  
968 C4H6O2 2,3-Butanedione c431038  
969 C4H6O2 2-Propenoic acid, methyl ester c96333  
970 C4H6O2 Crotonic Acid crot  
971 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
972 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
973 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
974 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
975 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
976 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
977 C4H6OS Vinyl sulfoxide c1115157  
978 CH6N4S Carbonothioic dihydrazide thiacarb  
979 C2H6N2O2 (E)-Azodioxymethane c37765154  
980 C2H6N2O2 Dimethylnitroamine c4164287  
981 C3H6O3 1,3,5-Trioxane trioxane  
982 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
983 C2H6O3S Sulfurous acid, dimethyl ester c616422  
984 C4H7NO 2-Pyrrolidinone c616455  
985 C4H7NO Methacrylamide c79390  
986 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
987 HCONH2CN2H4 formamide aminomethanimine dimer d13  
988 C3H7ONO Propyl nitrite prono  
989 CH3CH(CH3)ONO Isopropyl nitrite c541424  
990 CH3CH(NH2)COOH Alanine alanine  
991 CH3NHCH2COOH Sarcosine sarcosine  
992 NH2CH2CH2COOH β–alanine betaalanine  
993 NH2COOC2H5 Urethane urethane  
994 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
995 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
996 C5H8O Methyl cyclopropyl ketone c765435  
997 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
998 NH2CONHC2H5 Urea, ethyl- c625525  
999 C4H8O2 1,3-Dioxane dioxan13  
1000 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
1001 C4H8O2 1,4-Dioxane dioxan14  
1002 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1003 C4H8OS s-Ethyl thioacetate c625605  
1004 C3H8O3 1,2,3-Propanetriol glycerin  
1005 C3H8O2S (Methylsulfonyl)ethane c594434  
1006 C4H9NO Butanamide c541355  
1007 C4H9NO Propanamide, 2-methyl- c563837  
1008 C5H10O 2-Butanone, 3-methyl- c563804  
1009 C5H10O 2H-Pyran, tetrahydro- c142687  
1010 C5H10O 2-Pentanone mpk  
1011 C5H10O 3-Pentanone dek  
1012 C5H10O Cyclopentanol c96413  
1013 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1014 C5H10O Pentanal pal  
1015 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1016 C5H10S 3-Ethylthio-1-propene c5296628  
1017 C5H10S Cyclopentanethiol c1679078  
1018 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1019 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1020 C4H10O2 1,1-Dimethoxyethane c534156  
1021 C4H10O2 1,3-Butanediol budiol13  
1022 C4H10O2 1,4-Butanediol budiol14  
1023 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1024 C4H10OS Diethyl sulfoxide c70291  
1025 C4H10S2 1,4-Butanedithiol budisl14  
1026 C4H11NO Diethylhydroxylamine c3710847  
1027 C5H12O 1-Butanol, 2-methyl- c137326  
1028 C5H12O 1-Butanol, 3-methyl- c123513  
1029 C5H12O 1-Pentanol pentanol1  
1030 C5H12O 2-Butanol, 3-methyl- c598754  
1031 C5H12O 2-Pentanol peol2  
1032 C5H12O 3-Pentanol pentan3ol  
1033 C5H12O Butane, 1-methoxy- meobu  
1034 C5H12O Propane, 1-ethoxy- proet  
1035 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1036 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1037 C5H12S 1-Butanethiol, 3-methyl- c541311  
1038 C5H12S 1-Pentanethiol c110667  
1039 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1040 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1041 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1042 C5H12S Butane, 1-(methylthio)- c628295  
1043 C5H12S Ethyl propyl sulfide c4110503  
1044 C5H12S Propane, 2-(ethylthio)- c5145993  
1045 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1046 C4F2 difluorobutadiyne c4f2  
1047 CF3CN Acetonitrile, trifluoro- cf3cn  
1048 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1049 B2F4 Diboron tetrafluoride b2f4  
1050 B2Cl4 Diboron tetrachloride b2cl4  
1051 C2F4 Tetrafluoroethylene c2f4  
1052 C2F4+ Tetrafluoroethylene cation c2f4+  
1053 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
1054 C2FCl3 fluorotrichloroethene c2fcl3  
1055 C2Cl4 Tetrachloroethylene c2cl4  
1056 C2Br4 tetrabromoethene c2br4  
1057 SiF5- silicon pentafluoride anion sif5-  
1058 PF5 Phosphorus pentafluoride pf5  
1059 PCl5 Phosphorus pentachloride pcl5  
1060 SbCl5 Antimony pentachloride sbcl5  
1061 BrF5 bromine pentafluoride brf5  
1062 ClF5 chlorinepentafluoride clf5  
1063 IF5 pentafluoroiodine if5  
1064 CF3CHO trifluoroacetaldehyde cf3cho  
1065 CCl3CHO trichloroacetaldehyde ccl3cho  
1066 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1067 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1068 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
1069 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
1070 CF3COOH trifluoroacetic acid cf3cooh  
1071 C4H3ClO Furan, 2-chloro fur2cl  
1072 C4H3ClO Furan,3-chloro fur3cl  
1073 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1074 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1075 C4H8Cl2 1,4-Dichlorobutane c110565  
1076 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1077 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1078 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1079 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1080 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1081 C5H11Cl Pentane, 1-chloro- pencl1  
1082 C6H5CH2 benzyl radical benzyl  
1083 C6H5CH3 toluene toluene  
1084 C7H8 cycloheptatriene cht  
1085 C7H8 Norbornadiene norbor  
1086 C7H8 Quadricyclane qucy  
1087 C7H12 Norbornane nor  
1088 C7H16 2-methylhexane 2mhex  
1089 C7H16 3-methylhexane hex3m  
1090 C7H16 heptane heptane  
1091 CH(CN)3 tricyanomethane mecn3  
1092 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
1093 C6H7N 2-Methylpyridine mp  
1094 C6H5NH2 aniline aniline  
1095 C6H13N 2-Methylpiperidine pip2m  
1096 C6H13N cyclohexanamine cham  
1097 C6H15N triethylamine tea  
1098 N2O5 Dinitrogen pentoxide n2o5  
1099 C4H2O3 Maleic Anhydride malan  
1100 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1101 C5H4O2 furfural furfural  
1102 C6H5O phenoxy radical phenoxy  
1103 C5H5NO 2(1H)-Pyridinone c72762006  
1104 C5H5NO 2(3H)-Pyridinone c9000048  
1105 C5H5NO 2(5H)-Pyridinone c9000037  
1106 C5H5NO 2-Pyridinol c109104  
1107 C5H5NO 3(2H)-Pyridinone c9000004  
1108 C5H5NO 3(4H)-Pyridinone c9000026  
1109 C5H5NO 3(6H)-Pyridinone c9000015  
1110 C5H5NO 3-Pyridinol c109002  
1111 C5H5NO 4(1H)-Pryidinone c9000060  
1112 C5H5NO 4(3H)-Pryidinone c9000059  
1113 C5H5NO 4-Pyridinol c626642  
1114 C6H5OH phenol phenol  
1115 C6H6O 2,4-Cyclohexadienone c24599573  
1116 C6H5SH Benzenethiol phsh  
1117 HO2CCHNH2CH2OH Serine serine  
1118 C4H8O2S Sulfolane sulfolane  
1119 CH(C2H3)3 trivinyl methane tvm  
1120 C6H10O cyclohexanone chexo  
1121 C6H12O hexanal c6h12o  
1122 C3H7OC3H7 di-n-propyl ether propr  
1123 F2CCCF2 tetrafluoroallene pfa  
1124 CF3COF trifluoroacetyl fluoride cf3cof  
1125 CF3COCl trifluoroacetyl chloride cf3cocl  
1126 SF6 Sulfur Hexafluoride sf6  
1127 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1128 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1129 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1130 CCl3CHCl2 pentachloroethane ccl3chcl2  
1131 C6H5F Fluorobenzene bzf  
1132 C6H5Cl chlorobenzene bzcl  
1133 C6H5Br bromobenzene bzbr  
1134 C6H5CCH phenylacetylene phac  
1135 C8H6 benzocyclobutadiene bcbd  
1136 C8H6 Pentalene pentalene  
1137 C6H5CHCH2 Styrene styrene  
1138 C8H8 cubane cubane  
1139 C8H8 cyclooctatetraene cot  
1140 C6H5CH2CH3 Ethylbenzene etbz  
1141 CH3C6H4CH3 meta-xylene mxylene  
1142 CH3C6H4CH3 paraxylene pxylene  
1143 C8H14 Bicyclo[2.2.2]octane bico222  
1144 C8H16 cyclooctane cyclooct  
1145 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1146 C8H18 Octane c8h18  
1147 C6H5CN phenyl cyanide phcn  
1148 C6H12N2 Triethylenediamine ted  
1149 C4O4-- squarate dianion c4o4--  
1150 S8 Octasulfur s8  
1151 C6H4O2 parabenzoquinone pbq  
1152 C4H4N2O2 Uracil uracil  
1153 C6H5CHO benzaldehyde benzal  
1154 C6H5OCH3 Anisole anisole  
1155 C6H12O2 Methyl pivalate c598981  
1156 C6H12O2 Hexanoic acid hexa  
1157 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1158 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1159 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1160 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1161 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1162 C2F6 hexafluoroethane c2f6  
1163 C2Cl6 hexachloroethane c2cl6  
1164 IF7 Iodine heptafluoride if7  
1165 C6H4F2 metadifluorobenzene mdfb  
1166 C6H4F2 orthodifluorobenzene odfb  
1167 C6H4F2 1,4-difluorobenzene pdfb  
1168 C9H8 Indene indene  
1169 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1170 C9H20 Nonane nonane  
1171 C5H4N4 purine purine  
1172 C8H7N Indole indole  
1173 C6H5NO2 Nitrobenzene c6h5no2  
1174 C6H5COOH benzoic acid benzo  
1175 CH3COC6H5 acetophenone acph  
1176 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1177 C6H3F3 Benzene trifluoride 123 bzf3a  
1178 C8H18O 1-Octanol octanol  
1179 C10H10 bullvalene bullv  
1180 C10H16 adamantane adamantane  
1181 C6N4 Tetracyanoethylene tcne  
1182 C6N4- tetracyanoethylene anion tcne-  
1183 C3F8 perfluoropropane c3f8  
1184 Fe(CO)5 Iron pentacarbonyl ipc  
1185 Fe(C5H5)2 ferrocene fecp2  
1186 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1187 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1188 C12H8 Acenaphthylene acenaph  
1189 C12H8 biphenylene biph  
1190 C12H10 biphenyl biphenyl  
1191 C12H10 Heptalene heptalene  
1192 C6H12O6 Inositol inositol  
1193 C6F6 hexafluorobenzene c6f6  
1194 C13H10 Fluorene fluorene  
1195 C14H10 Anthracene anth  
1196 C14H10 Phenanthrene phenanthrene  
1197 C12H10N2 azobenzene azobenzene  
1198 C16H10 Pyrene pyrene  
1199 C18H12 Tetracene tetracene