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 SVWN /6-31G**

Jump to calculations not yet done
count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 He Helium atom 1SKh
7 He Helium atom   
8 He+ Helium atom cation 2SKh
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 cation 1SKh
16 K Potassium atom 2SKh
17 LiH Lithium Hydride 1ΣC∞v
18 LiH+ lithium hydride cation 2ΣC∞v
19 NaH sodium hydride 1ΣC∞v
20 NaH+ sodium hydride cation 2ΣC∞v
21 KH Potassium hydride 1ΣC∞v
22 KH+ Potassium hydrogen cation 2ΣC∞v
23 Be Beryllium atom 1SKh
24 Be+ Beryllium atom cation 2SKh
25 Mg Magnesium atom 1SKh
26 Mg+ Magnesium atom cation 2SKh
27 BeH beryllium monohydride 2ΣC∞v
28 MgH magnesium monohydride 2ΣC∞v
29 CaH Calcium monohydride 2ΣC∞v
30 CaH+ Calcium monohydride cation 2ΣC∞v
31 TiH Titanium monohydride 4ΦC∞v
32 ZnH+ Zinc, protonated   
33 BeH2 beryllium dihydride 1ΣgD∞h
34 BeH2+ Beryllium dihydride cation 2ΣC∞v
35 BeH2+ Beryllium dihydride cation 2ΣuD∞h
36 BeH2+ Beryllium dihydride cation   
37 MgH2 magnesium dihydride 1ΣgD∞h
38 B Boron atom 2PKh
39 B Boron atom 4PKh
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 ScH Scandium monohydride 1ΣC∞v
53 ScH+ Scandium monohydride cation 2ΣC∞v
54 GaH Gallium monohydride 1ΣC∞v
55 GaH+ Gallium monohydride cation 2ΣC∞v
56 BH2- boron dihydride anion 3B1C2v
57 BH2- boron dihydride anion 1A1C2v
58 BH2+ Boron dihydride cation 1ΣgD∞h
59 BH3 boron trihydride 1A1'D3h
60 BH3+ boron trihydride cation 2B2C2v
61 BH3+ boron trihydride cation  C2v
62 AlH3 aluminum trihydride 1A1'D3h
63 AlH3- aluminum trihydride anion  C3v
64 ScH3 Scandium trihydride 1A1'D3h
65 ScH3 Scandium trihydride 1A1C3v
66 GaH3 Gallium trihydride 1A1'D3h
67 BH4 borohydride 2B2C2v
68 BH4- borohydride anion 1A1Td
69 C Carbon atom 3P0Kh
70 C Carbon atom 3P1Kh
71 C- Carbon atom anion 2DKh
72 C+ Carbon atom cation 2PKh
73 Si Silicon atom 3PKh
74 Si Silicon atom 1SKh
75 Si- Silicon atom anion 4SKh
76 Si+ Silicon atom cation 2PKh
77 Ge Germanium atom 3PKh
78 Ge- Germanium anion 4SKh
79 Ge+ Germanium cation 2PKh
80 CH Methylidyne 2Π1/2C∞v
81 SiH Silylidyne 2ΠC∞v
82 SiH- silicon monohydride anion 3ΣC∞v
83 SiH+ silicon monohydride cation 1ΣC∞v
84 GeH germylidene 2ΠC∞v
85 GeH+ Germaniun monohyrdide cation 1ΣC∞v
86 CH2 Methylene 3B1C2v
87 CH2 Methylene 3ΣGD∞h
88 CH2 Methylene 1A1C2v
89 CH2- methylene anion 2B1C2v
90 CH2+ methylene cation 2A1C2v
91 CH2+ methylene cation 2ΠD∞h
92 SiH2 silicon dihydride 1A1C2v
93 SiH2 silicon dihydride 3B1C2v
94 GeH2 germylene 1A1C2v
95 GeH2- germylene anion 2B1C2v
96 CH3 Methyl radical 2A1D3h
97 CH3- methyl anion 1A1C3v
98 CH3+ methyl cation 1A1'D3h
99 SiH3 Silyl radical 2A1C3v
100 SiH3+ Silyl cation 1A1'D3h
101 GeH3 Germyl radical 2A1C3v
102 GeH3+ germyl cation 1A1'D3h
103 CD4 methane-d4 1A1Td
104 CH2D2 methane-d2 1A1C2v
105 CH3D methane-d 1A1C3v
106 CH4 Methane 1A1Td
107 CH4- Methane anion 2A1Td
108 CH4- Methane anion 2A1C3v
109 CH4+ Methane cation 2B1C2v
110 CH4+ Methane cation 2T2Td
111 CH4+ Methane cation 2B2D2d
112 CHD3 methane-d3 1A1C3v
113 SiH2D2 silane-d2   
114 SiH4 Silane 1A1Td
115 GeH4 Germane 1A1Td
116 SiH5+ Silane, protonated   
117 N Nitrogen atom 4SKh
118 N Nitrogen atom 2DKh
119 N+ Nitrogen atom cation 3PKh
120 P Phosphorus atom 4SKh
121 V Vanadium atom 4FKh
122 V+ Vanadium atom cation 5DKh
123 As Arsenic atomic 4SKh
124 As- Arsenic anion 3PKh
125 As+ Arsenic cation 3PKh
126 PH phosphorus monohydride 3Σ-C∞v
127 AsH Arsenic monohydride 3ΣC∞v
128 AsH Arsenic monohydride 1ΣC∞v
129 AsH+ Arsenic monohydride cation 2ΠC∞v
130 NH2 Amino radical 2B1C2v
131 NH2+ Amino cation 3B1C2v
132 NH2+ Amino cation 1A1C2v
133 AsH2+ Arsenic dihydride cation 1A1C2v
134 NH3 Ammonia 1A1C3v
135 NH3- Ammonia anion 2A1C3v
136 NH3+ ammonia cation 2A2"D3h
137 PH3 Phosphine 1A1C3v
138 PH3+ Phosphine cation 2A1C3v
139 AsH3 Arsine 1A1C3v
140 AsH3+ Arsine cation 2A1C3v
141 AsH4+ Arsonium   
142 NH4 Ammonium radical   
143 NH4+ ammonium cation 1A1Td
144 PH4 Phosphoranyl radical   
145 PH4+ phosphonium cation   
146 O Oxygen atom 3SKh
147 O+ Oxygen atom cation 4SKh
148 S Sulfur atom 3PKh
149 S Sulfur atom   
150 S- Sulfur atom anion 2PKh
151 S+ Sulfur atom cation 4SKh
152 Se Selenium atom 3PKh
153 Se- Selenium atom anion 2PKh
154 Se+ Selenium atom cation 4SKh
155 OH Hydroxyl radical 2ΠC∞v
156 OH- hydroxide anion 1ΣC∞v
157 OH+ hydoxyl cation 3ΣC∞v
158 HS Mercapto radical 2ΠC∞v
159 HS- mercapto anion 1ΣC∞v
160 HS+ sulfur monohydride cation 3ΣC∞v
161 CrH Chromium hydride 6ΣC∞v
162 CrH+ Chromium hydride cation 5ΣC∞v
163 HSe Selenium monohydride 2ΠC∞v
164 HSe- selenium monohydride anion 1ΣC∞v
165 HSe+ selenium monohydride cation 3ΣC∞v
166 H2O Water 1A1C2v
167 H2O- water anion 2A1C2v
168 H2O- water anion 2A'Cs
169 H2O+ water cation 2B1C2v
170 HDO Water-d1 1A1C2v
171 H2S Hydrogen sulfide 1A1C2v
172 H2S- Hydrogen sulfide anion 2A'Cs
173 H2S+ Hydrogen sulfide cation 2B1C2v
174 H2Se Hydrogen selenide 1A1C2v
175 H2Se+ Hydrogen selenide cation 2B1C2v
176 H3O+ hydronium cation 1A1C3v
177 H3S+ Sulfonium cation 1A1C3v
178 H3Se+ Hydrogen Selenide, protonated 1A1C3v
179 F Fluorine atom 2PKh
180 F- Fluorine atom anion 1SKh
181 F+ Fluorine atom cation 3SKh
182 F+ Fluorine atom cation 1DKh
183 Cl Chlorine atom 2PKh
184 Cl- Chlorine atom anion 1SKh
185 Cl+ Chlorine atom cation 3PKh
186 Cl+ Chlorine atom cation 1DKh
187 Br Bromine atom 2PKh
188 Br- Bromine atom anion 1SKh
189 Br+ Bromine atom cation 3PKh
190 HF Hydrogen fluoride 1ΣC∞v
191 HF- hydrogen fluoride anion 2ΣC∞v
192 HF+ hydrogen fluoride cation 2ΠC∞v
193 HCl Hydrogen chloride 1ΣC∞v
194 HCl- hydrogen chloride anion 2ΣC∞v
195 HCl+ hydrogen chloride cation 2ΠC∞v
196 HBr hydrogen bromide 1ΣC∞v
197 HBr- hydrogen bromide anion 2ΣC∞v
198 HBr+ hydrogen bromide cation 2ΠC∞v
199 H2Cl+ dihydrogen monochloride cation 1A1C2v
200 H2Br+ protonated hydrogen bromide 2A1C2v
201 Ne Neon atom 1SKh
202 Ne Neon atom   
203 Ne+ Neon atom cation 2PKh
204 Ar Argon atom 1SKh
205 Kr Krypton atom 1SKh
206 Kr+ Krypton cation 2PKh
207 HeLi+ Helium Lithium cation   
208 NeH neon hydrogen 2ΣC∞v
209 ArH+ Argon hydride cation 1ΣC∞v
210 KrH+ Protonated Krypton 1ΣC∞v
211 H2Ar H2 Ar dimer 1ΣC∞v
212 Li2 Lithium diatomic 1ΣgD∞v
213 NaLi lithium sodium 1ΣC∞v
214 LiK Lithium Potassium 1ΣC∞v
215 Na2 Sodium diatomic 1ΣgD∞h
216 Na2- sodium diatomic anion 2ΣuD∞h
217 Na2+ sodium diatomic cation 2ΣgD∞h
218 NaK Sodium Potassium 1ΣC∞v
219 NaK+ Sodium Potassium diatomic cation 1
220 K2 Potassium diatomic 1ΣgD∞h
221 LiBe Lithium Beryllium 2ΣC∞v
222 LiMg Lithium magnesium 2ΣC∞v
223 NaBe Sodium Beryllium 2ΣC∞v
224 NaMg Sodium Magnesium 2ΣC∞v
225 Be2 Beryllium diatomic 1ΣgD∞h
226 Be2 Beryllium diatomic 3ΠgD∞h
227 BeMg Beryllium Magnesium 1ΣC∞v
228 Mg2 Magnesium diatomic 1ΣgD∞h
229 Ca2 Calcium diatomic 1ΣGD∞h
230 LiB Lithium boride 3ΠC∞v
231 LiAl Lithium Aluminum   
232 NaAl Sodium aluminum 1ΣC∞v
233 BeB Beryllium monoboride 2ΠC∞v
234 B2 Boron diatomic 3ΣgD∞h
235 B2 Boron diatomic 1ΣgD∞h
236 B2 Boron diatomic 5ΣuD∞h
237 B2+ Boron diatomic cation 2ΠD∞h
238 BAl Boron Aluminum 3ΣC∞v
239 BGa Boron Gallium 3ΣC∞v
240 AlGa Aluminum Gallium 3ΣC∞v
241 AlGa Aluminum Gallium 1ΣC∞v
242 Ga2 Gallium diatomic 3Piu 
243 HBBH Diborane(2) 3ΣGD∞h
244 LiBH4 Lithium borohydride 1A1C3v
245 B2H4 Diborane(4) D2d 1A1D2d
246 HBHHBH Diborane(4) C2V 1A1C2v
247 B2H6 Diborane 1AgD2h
248 B2H6+ Diborane cation   
249 Al2H6 dialane 1AGD2h
250 Ga2H6 digallane 1AGD2h
251 LiC Lithium Carbide 4ΣC∞v
252 BeC Beryllium Carbide 3Σ-C∞v
253 BeC Beryllium Carbide   
254 CaC Calcium monocarbide   
255 BC boron monocarbide 4Σ-C∞v
256 AlC Aluminum carbide 4ΣC∞v
257 BSi Boron silicide 4ΣC∞v
258 BSi Boron silicide 2ΣC∞v
259 C2 Carbon diatomic 1Σg+D∞h
260 C2 Carbon diatomic 3Σg- 
261 C2+ carbon diatomic cation 4ΣgD∞h
262 SiC silicon monocarbide 3ΣC∞v
263 SiC silicon monocarbide 1ΣC∞v
264 GeC Germanium monocarbide 1ΣC∞v
265 GeC Germanium monocarbide   
266 SiGe Silicon Germanium   
267 Ge2 Germanium diatomic 3ΣgD∞h
268 Ge2 Germanium diatomic 1ΣGD∞h
269 C2H Ethynyl radical 2ΣC∞v
270 C2H- Ethynyl anion 1ΣC∞v
271 C2H2 Acetylene 1ΣgD∞h
272 C2H2+ acetylene cation 2ΠuD∞h
273 C2H2+ acetylene cation   
274 CCH2 vinylidene 3B2C2v
275 H2CC- vinylidene anion   
276 HCCH- acetylene anion   
277 HCCH- acetylene anion   
278 Si2H2 disilyne   
279 Si2H2 disilyne   
280 Si2H2 disilyne   
281 Si2H2 disilyne   
282 CH3Li methyl lithium 1A1C3v
283 CH2BH methyleneborane 1A1C2v
284 C2H3 vinyl 2A'Cs
285 C2H3- vinyl anion 1A'Cs
286 C2H3+ vinyl cation 1A1C2V bridging H
287 C2H3+ vinyl cation 1A1C2V HCCH2
288 C2H4 Ethylene 1AgD2h
289 C2H4- Ethylene anion 2B2gD2h
290 C2H4- Ethylene anion 2AgC2h
291 C2H4+ Ethylene cation 2B3uD2h
292 C2H4+ Ethylene cation 2B3D2
293 Si2H4 Disilene   
294 Si2H4 Disilene   
295 Si2H4 Disilene   
296 CH3BH2 methylborane 1A'Cs
297 C2H5 Ethyl radical 2A'Cs
298 C2H5- Ethyl anion 1A'Cs
299 C2H6 Ethane 1A1gD3d
300 C2H6 Ethane 1A1'D3h
301 C2H6+ ethane cation 2BgC2h
302 C2H6+ ethane cation 2AgCi
303 Si2H6 disilane 1EuD3d
304 C2H7+ Ethane, protonated 1AC2
305 LiN Lithium Nitride 3ΣC∞v
306 LiP Lithium monophosphide   
307 LiP Lithium monophosphide   
308 BeN Beryllium mononitride 4ΣC∞v
309 BeN Beryllium mononitride 2ΠC∞v
310 BeN+ Beryllium mononitride cation 3ΣC∞v
311 BeN+ Beryllium mononitride cation 1ΣC∞v
312 MgN Magnesium Nitride   
313 MgN Magnesium Nitride   
314 BP Boron monophosphide 3ΠC∞v
315 BP Boron monophosphide 1ΣC∞v
316 AlP Aluminum monophosphide 3ΣC∞v
317 AlP Aluminum monophosphide 3ΠC∞v
318 AlP Aluminum monophosphide 1ΣC∞v
319 GaN Gallium mononitride 3ΠC∞v
320 GaN Gallium mononitride 1ΣC∞v
321 GaP Gallium monophosphide 3ΣC∞v
322 GaP Gallium monophosphide 1ΣC∞v
323 GaAs Gallium arsenide 3Π 
324 GaAs Gallium arsenide 1Σ 
325 BN boron nitride 3ΠC∞v
326 BN boron nitride 1ΣC∞v
327 CN Cyano radical 2ΣC∞v
328 CN- cyanide anion 1ΣC∞v
329 SiP Silicon monophosphide 2ΠC∞v
330 N2 Nitrogen diatomic 1ΣgD∞h
331 N2 Nitrogen diatomic   
332 N2- nitrogen diatomic anion 2ΠgD∞h
333 N2+ diatomic nitrogen cation 2ΣgD∞h
334 PN Phosphorus mononitride 1ΣC∞v
335 P2 Phosphorus diatomic 1ΣgD∞h
336 AsN Arsenic mononitride 1ΣC∞v
337 AsP Arsenic monophosphide 1ΣC∞v
338 HCN Hydrogen cyanide 1ΣC∞v
339 HCN- Hydrogen cyanide anion 2A'Cs
340 HCN+ hydrogen cyanide cation 2ΠC∞v
341 HNC+ hydrogen isocyanide cation   
342 HCP+ Phosphaethyne cation   
343 NNH+ Dinitrogen monohydride cation 1ΣC∞v
344 LiNH2 lithium amide   
345 HBNH Boranimine 1ΣC∞v
346 CNH2 Aminomethylidyne radical 2B2C2v
347 H2CN Dihydrogen cyanide radical 2B2C2v
348 HCNH methyleneazane 2A'CS cis
349 HCNH methyleneazane 2A'CS trans
350 H2NN Isodiazene   
351 N2H2 (E)-diazene 1AgC2h
352 N2H2 (Z)-Diazene 1A1C2v
353 N2H2+ trans-diazene cation 2AGC2h
354 CH2NH Methanimine 1A'Cs
355 CH2NH+ Methanimine cation   
356 CHNH2 aminomethylene   
357 CHNH2+ Aminocarbene cation   
358 CH2PH Phosphaethene 1A'Cs
359 BH2NH2 Boranamine   
360 CH2NH2+ methyleneamine cation 1A1C2v
361 N2H4 Hydrazine 1AC2
362 N2H4+ hydrazine cation 2AGC2h
363 CH3NH2 methyl amine 1A'Cs
364 CH3NH2+ methyl amine cation 2A'Cs
365 SiH3NH2 Silane, amino   
366 N2H5+ protonated hydrazine 1A'Cs
367 BH3PH3 borane phosphine   
368 BH3NH3 borane ammonia 1A1C3v
369 CH3NH3 methyl ammonium radical 2A1C3v
370 CH3PH3+ methyl phosphine, protonated 1A1C3v
371 NH3NH3 Ammonia Dimer 1AgC2h
372 NH3NH3 Ammonia Dimer 1A'Cs
373 N2H7+ ammonia ammonium dimer   
374 LiO lithium oxide 2ΣC∞v
375 LiS Lithium monosulfide 2ΠC∞v
376 LiS+ Lithium sulfide cation 3ΣC∞v
377 NaO sodium monoxide 2ΣC∞v
378 KO Potassium monoxide 2ΣC∞v
379 KO+ Potassium monoxide cation 3ΣC∞v
380 NaS Sodium sulfide 2ΠC∞v
381 LiSe Lithium monoselenide   
382 BeO beryllium oxide 1ΣC∞v
383 BeO+ Beryllium monoxide cation 2ΠC∞v
384 CaO Calcium monoxide 1ΣC∞v
385 CaS Calcium sulfide 1ΣC∞v
386 BO boron monoxide 2ΣC∞v
387 ScO Scandium monoxide 2ΣC∞v
388 GaO Gallium monoxide 2ΣC∞v
389 GaS Gallium monosulfide   
390 CO Carbon monoxide 1ΣC∞v
391 CO Carbon monoxide 3ΠC∞v
392 CO- carbon monoxide anion 2ΠC∞v
393 CO+ carbon monoxide cation 2ΣC∞v
394 SiO Silicon monoxide 1ΣC∞v
395 SiS silicon monosulfide 1ΣC∞v
396 TiO Titanium monoxide 3ΔC∞v
397 CSe Carbon monoselenide 1ΣC∞v
398 GeO Germanium monoxide 1ΣC∞v
399 GeO+ Germanium monoxide cation 2ΣC∞v
400 GeS Germanium monosulfide 1ΣC∞v
401 SiSe Silicon Monoselenide   
402 SiSe+ Silicon Monoselenide cation   
403 GeSe Germanium monoselenide   
404 NO Nitric oxide 2ΠC∞v
405 NO- nitric oxide anion 3ΣC∞v
406 NO+ nitric oxide cation 1ΣC∞v
407 NS Mononitrogen monosulfide 2ΠC∞v
408 NS- nitrogen sulfide anion 3ΣC∞v
409 PO Phosphorus monoxide 2ΠC∞v
410 PS phosphorus sulfide 2ΣC∞v
411 VO Vanadium monoxide 4Σ- 
412 NSe Nitrogen monoselenide 2ΠC∞v
413 AsS Arsenic monosulfide 2ΠC∞v
414 PSe Phosphorus monoselenide 2ΠC∞v
415 AsSe Arsenic monoselenide 2ΠC∞v
416 O2 Oxygen diatomic 3ΣgD∞h
417 O2 Oxygen diatomic 1ΔgD∞h
418 O2- oxygen diatomic anion 2ΠD∞h
419 O2-- dioxygen dianion   
420 O2+ diatomic oxygen cation 2ΠgD∞h
421 SO Sulfur monoxide 3ΣC∞v
422 SO Sulfur monoxide 1ΣC∞v
423 SO+ sulfur monoxide cation 2ΠC∞v
424 S2 Sulfur diatomic 3ΣgD∞h
425 SeO Selenium monoxide 3ΣC∞v
426 Se2 Selenium diatomic 3ΣgD∞h
427 LiOH lithium hydroxide 1ΣC∞v
428 KOH Potassium hydroxide 1ΣC∞v
429 BeOH beryllium monohydroxide 2A'Cs
430 BeOH beryllium monohydroxide 2ΣC∞v
431 HBO Boron hydride oxide 1ΣC∞v
432 HBS hydrogen boron sulfide 1ΣC∞v
433 COH Hydroxymethylidyne   
434 COH+ Carbon Monoxide, protonated 1ΣC∞v
435 HCO Formyl radical 2A'Cs
436 HCO- formyl anion 1A'Cs
437 HCO+ Formyl cation 1ΣC∞v
438 HNO Nitrosyl hydride 1A'Cs
439 HNO+ Nitrosyl hydride cation 2A'Cs
440 NOH Hydroxyimidogen 3A"Cs
441 NOH+ O-protonated nitric oxide 2A'Cs
442 HO2 Hydroperoxy radical 2A"Cs
443 HO2+ Hydroperoxy cation 3A"Cs
444 HSO+ Sulfur Monoxide, S-protonated   
445 SOH Sulfur Hydroxide   
446 SOH+ Sulfur Monoxide, protonated   
447 HS2 Thiosulfeno radical 2A"Cs
448 H2CO Formaldehyde 1A1C2v
449 H2CO- formaldehyde anion 2A'Cs
450 H2CO- formaldehyde anion   
451 H2CO+ formaldehyde cation 2B2C2v
452 HOCH hydroxycarbene 1A'CS trans
453 HOCH hydroxycarbene 1A'CS cis
454 H2CS Thioformaldehyde 1A1C2v
455 H2CS- thioformaldehyde anion   
456 H2CS- thioformaldehyde anion   
457 H2CS+ thioformaldehyde cation 2B2C2v
458 H2CSe Selenoformaldehyde   
459 H2NO nitroxide 2B1C2v
460 H2NO nitroxide 2A'Cs
461 H2O2 Hydrogen peroxide 1AC2
462 H2O2 Hydrogen peroxide 1AgC2h
463 H2O2+ Hydrogen peroxide cation 2BgC2h
464 H2O2+ Hydrogen peroxide cation 2A1C2v
465 H2OO water oxide   
466 HOSH hydrogen thioperoxide   
467 H2S2 Disulfane 1AC2
468 H2S2+ hydrogen disulfide cation 2BgC2h
469 H2Se2 hydrogen diselenide   
470 CH2OH Hydroxymethyl radical 2AC1
471 CH2OH+ hydroxymethyl cation 1A'Cs
472 CH3O- methoxy anion 1A1C3v
473 CH3O+ Methoxy cation 3A1C3v
474 H2CSH+ Thioformaldehyde, protonated 1A'Cs
475 NH2OH hydroxylamine 1A'Cs
476 NH2OH+ Hydroxylamine cation   
477 NH3O Ammonia Oxide 1A1C3v
478 H2POH Phosphinous acid 1A1'CS trans
479 H2POH Phosphinous acid 1A1'CS cis
480 H3PO Phosphine oxide 1A1C3v
481 NH2SH Thiohydroxylamine   
482 NH2SH Thiohydroxylamine   
483 NH3S sulfidoazane   
484 CH3OH Methyl alcohol 1A'Cs
485 CH3OH- Methyl alcohol anion 2A'Cs
486 CH3OH- Methyl alcohol anion 2A'CS eclipsed
487 CH3OH+ Methyl alcohol cation 2A"Cs
488 CH3OH+ Methyl alcohol cation 2AC1
489 CH3SH Methanethiol 1A'Cs
490 CH3SH+ Methanethiol cation 2A"Cs
491 SiH3OH silanol   
492 CH3SeH Methane selenol 1A'Cs
493 NH2OH2+ protonated hydroxylamine   
494 NH3OH+ N-protonated hydroxylamine   
495 H2OH2O water dimer 1A'Cs
496 CH3OH2+ Methanol, protonated 1A'Cs
497 CH3SH2+ protonated methylsulfide 1A'Cs
498 H2ONH3 Water Ammonia Dimer 1A'C1
499 H5O2+ Dihydroxonium ion 1AC2
500 LiF lithium fluoride 1ΣC∞v
501 LiCl lithium chloride 1ΣC∞v
502 NaF sodium fluoride 1ΣC∞v
503 NaF+ sodium fluoride cation 2ΣC∞v
504 NaCl Sodium Chloride 1ΣC∞v
505 LiBr Lithium Bromide 1ΣC∞v
506 LiF+ lithium fluoride cation 2ΠC∞v
507 BeF- Beryllium monofluoride anion 1ΣC∞v
508 MgF+ magnesium fluoride cation 1ΣC∞v
509 TiCl Titanium Monochloride 4ΣC∞v
510 ZnF Zinc monofluoride 2ΣC∞v
511 CaBr Calcium monobromide   
512 BF Boron monofluoride 1ΣC∞v
513 AlF Aluminum monofluoride 1Σ+C∞v
514 AlCl Aluminum monochloride 1ΣC∞v
515 ScF Scandium monofluoride 1ΣC∞v
516 BBr Boron monobromide 1ΣC∞v
517 GaF Gallium monofluoride 1ΣC∞v
518 GaF+ Gallium monofluoride cation 2ΣC∞v
519 AlBr Aluminum monobromide   
520 GaCl Gallium monochloride 1ΣGC∞v
521 GaCl+ Gallium monochloride cation 2ΣC∞v
522 GaBr Gallium monobromide   
523 CF Fluoromethylidyne 2ΠC∞v
524 SiF silicon monofluoride 2ΠC∞v
525 SiF- silicon monofluoride anion 3ΣC∞v
526 SiF+ silicon monofluoride cation 1ΣC∞v
527 SiCl Clorosilylidyne 2ΠC∞v
528 CBr Carbon monobromide 2ΠC∞v
529 GeF Germanium monofluoride 2ΠC∞v
530 GeF+ Germanium monofluoride cation 1ΣC∞v
531 GeCl Germanium monochloride 2ΠC∞v
532 GeCl+ Germanium monochloride cation   
533 SiBr Silicon monobromide 2ΠC∞v
534 SiBr+ Silicon monobromide cation   
535 NCl nitrogen monochloride 3ΣC∞v
536 AsF Arsenic monofluoride 3ΣC∞v
537 AsF Arsenic monofluoride 1ΔC∞v
538 NBr nitrogen monobromide 3Σ-C∞v
539 AsCl Arsenic monochloride 3ΣC∞v
540 PBr Phosphorus monobromide   
541 FO Oxygen monofluoride 2ΠC∞v
542 ClO Monochlorine monoxide 2ΠC∞v
543 ClO+ chlorine monoxide cation 3ΣC∞v
544 SF Monosulfur monofluoride 2ΠC∞v
545 SF+ sulfur monofluoride cation 3ΣC∞v
546 SCl sulfur monochloride 2ΠC∞v
547 SCl+ sulfur monochloride cation 3ΣgC∞v
548 BrO Bromine monoxide 2ΠC∞v
549 BrO- Bromine monoxide anion 1ΣC∞v
550 BrO+ Bromine monoxide cation   
551 SeF Selenium monofluoride 2ΠC∞v
552 SBr Sulfur monobromide radical   
553 SBr+ Sulfur monobromide cation   
554 SeCl Selenium monochloride 2ΠC∞v
555 SeBr Selenium monobromide   
556 BrCl Bromine monochloride 1ΣC∞v
557 F2 Fluorine diatomic 1ΣgD∞h
558 F2- flourine diatomic anion 2ΣuD∞h
559 F2+ flourine diatomic cation 2ΠgD∞h
560 ClF Chlorine monofluoride 1Σ+C∞v
561 ClF+ clorine monofluoride cation 2ΠC∞v
562 Cl2 Chlorine diatomic 1ΣgD∞h
563 Cl2- chlorine diatomic anion 2ΣuD∞h
564 Cl2+ chlorine diatomic cation 2ΠgD∞h
565 BrF Bromine monofluoride 1ΣC∞v
566 Br2 Bromine diatomic 1ΣgD∞h
567 Br2- bromine diatomic anion 2ΣuD∞h
568 Br2+ bromine diatomic cation 2ΠgD∞h
569 HCF Fluoromethylene 1A'Cs
570 HCF Fluoromethylene 3A"Cs
571 HCCl Chloromethylene 1A'Cs
572 HCCl Chloromethylene 3A"Cs
573 HSiF fluorosilylene   
574 HSiCl Chlorosilylene   
575 HSiBr monobromosilylene   
576 CHBr bromomethylene 1A'Cs
577 CHBr bromomethylene 3A"Cs
578 HOF Hypofluorous acid 1A'Cs
579 HOCl hypochlorous acid 1A'Cs
580 HOCl+ hypochlorous acid cation   
581 HOBr Hypobromous acid 1A'Cs
582 HOBr+ Hypobromous acid cation 2A"Cs
583 F2H+ Fluorine, protonated 1A'Cs
584 FHF- Hydrogen difluoride anion 1ΣgD∞h
585 ClFH+ Chlorine fluoride, F-protonated   
586 FClH+ Chlorine fluoride, Cl-protonated   
587 Cl2H+ Chlorine, protonated 1A'Cs
588 CH2Br bromomethyl radical 2A'Cs
589 CH2Br bromomethyl radical   
590 CH2F fluoromethyl radical 2ACs
591 CH2F+ fluoromethyl cation   
592 CH2Cl+ chloromethyl cation   
593 CH2Cl chloromethyl radical 2A'Cs
594 CH2Cl chloromethyl radical 2B1C2v
595 NH2Cl chloramine 1A'Cs
596 CH3F+ methyl fluoride cation   
597 CD3F methylfluoride-d3 1A1C3v
598 CH3F Methyl fluoride 1A1C3v
599 CD3Cl methyl chloride d3 1A1C3v
600 CH3Cl Methyl chloride 1A1C3v
601 CH3Cl+ Methyl chloride cation   
602 SiH3F monofluorosilane 1A1C3v
603 SiH3Cl chlorosilane 1A1C1
604 CH3Br methyl bromide 1A1C3v
605 GeH3F monofluorogermane   
606 GeH3Cl monochlorogermane   
607 SiH3Br bromosilane 1A1C3v
608 NH3Cl+ protonated monochloroammonia   
609 CH3ClH+ methyl chloride, protonated   
610 NH4Cl Ammonium chloride   
611 LiNe+ Lithium Neon cation   
612 Ne2+ Neon diatomic cation 2ΣuD∞h
613 Ar2 Argon diatomic 1SgD∞h
614 Ar2+ Argon diatomic cation 2ΣuD∞h
615 Li3 Lithium trimer 2B2C2v
616 Li3+ Lithium trimer cation 1A1'D3h
617 C3 carbon trimer 1ΣgD∞h
618 C3 carbon trimer 1A1C2v
619 SiC2 Silicon dicarbide   
620 C3H3 cyclopropenyl radical 2A'Cs
621 C3H4 cyclopropene 1A1C2v
622 CH2CCH2 allene 1A1D2d
623 CH3CCH propyne 1A'C3v
624 C3H5 Allyl radical 2A2C2v
625 C3H5 Allyl radical 2A"Cs
626 C3H5+ Allyl cation 1A1C2v
627 CH3CHCH 1-propenyl radical 2A'Cs
628 C3H6 Cyclopropane 1A1'D3h
629 CH2CHCH3 Propene 1A'Cs
630 C3H7 n-Propyl radical 2A"C1
631 C3H7+ cyclopropane, protonated   
632 CH3CHCH3 Isopropyl radical 2AC2
633 CH3CHCH3+ Isopropyl cation 1AC2
634 C3H8 Propane 1A1C2v
635 Si3H8 trisilane   
636 LiCN lithium cyanide 1ΣC*V LiCN
637 LiCN lithium cyanide 1A'Cs
638 LiCN lithium cyanide 1ΣC*V LiNC
639 NaCN Sodium Cyanide 1ΣC∞v
640 NaCN Sodium Cyanide 1ACs
641 NaCN Sodium Cyanide 1ΣC∞v
642 KCN Potassium cyanide 1ΣC∞v
643 KCN Potassium cyanide 1ΣC∞v
644 KCN Potassium cyanide 1A'Cs
645 ZnCN Zinc monocyanide 2ΣC∞v
646 ZnNC Zinc isocyanide 2ΣC∞v
647 AlCN Aluminum monocyanide   
648 AlNC Aluminum isocyanide   
649 CN2 3H-Diazirin-3-ylidene 1A1C2v
650 CNN Diazocarbene   
651 NCN Cyanoimidogen 3ΣgD∞h
652 NCN Cyanoimidogen 1ΣgD∞h
653 N3 azide radical 2ΠgD∞h
654 N3+ azide cation 3ΣgD∞h
655 N3+ azide cation 3ΣC∞v
656 HCCN cyanomethylene 3A"Cs
657 HCCN cyanomethylene 3ΣC∞v
658 HCCN cyanomethylene   
659 HN3 hydrogen azide 1A'Cs
660 HN3+ Hydrazoic acid cation   
661 HNCNH diiminomethane 1AC2
662 CH2N2 diazirine 1A1C2v
663 CH2NN diazomethane 1A1C2v
664 NH2CN cyanamide 1A1C2v
665 HNNNH+ 1,2-Triazadienium   
666 NH2NN+ hydrazoic acid, protonated   
667 CH3CN Acetonitrile 1A1C3v
668 CH3CN- acetonitrile anion 2EC3v
669 CH3CN- acetonitrile anion 2A'Cs
670 CH3CN+ Acetonitrile cation 2EC3v
671 CH3CN+ Acetonitrile cation 2A"Cs
672 CHNCH2 2H-Azirine   
673 CHNHCH 1H-Azirine   
674 H2CCNH Ethenimine   
675 H2CNCH methyleneaminomethylene   
676 HCCNH2 Ethynamine   
677 HCNCH2+ 2H-Azirine cation   
678 HNCNH2+ diiminomethane, protonated 1A'Cs
679 NCNH3+ Cyanamide, protonated 1A1C3v
680 NH2CNH+ cyanamide, cn protonated   
681 NH3CN+ cyanamide, amine protonated   
682 CH2CHNH vinylazine 2A"CS cis
683 CH2CHNH vinylazine 2A"CS trans
684 CH3CHN methylmethaniminyl radical 2A'Cs
685 NHCHNH2 aminomethanimine 1AC1
686 C2H5N Aziridine 1A'C1
687 CH3CHNH ethanimine 1A'CS NH down
688 C2H5NH+ Protonated Aziridine 1A1C2v
689 C2H6N+ aziridine, protonated 1A1C2v
690 NH2CH2NH2 diaminomethane 1A1C2v
691 CH3CH2NH2 Ethylamine 1A'Cs
692 CH3CH2NH2 Ethylamine   
693 CH3NHCH3 Dimethylamine 1A'Cs
694 CH3PHCH3 dimethylphosphine 1A'Cs
695 (CH3)2NH2+ dimethylammonium cation 1A1C2v
696 CH3CH2NH3+ ethylamine, protonated 1A'Cs
697 Li2O dilithium oxide 1ΣgD∞h
698 Li2O+ dilithium oxide cation 2ΠD∞h
699 Li2S dilithium sulfide 1ΣGD∞h
700 Li2S dilithium sulfide 1A1C2v
701 Na2O disodium monoxide 1ΣgLinear
702 Na2O disodium monoxide 1A1C2v
703 Na2S Sodium sulfide   
704 Na2S Sodium sulfide   
705 LiO2 Lithium dioxide   
706 NaO2 Sodium superoxide   
707 CCO Dicarbon monoxide 3ΣC∞v
708 CCO Dicarbon monoxide 1ΠC∞v
709 NCO isocyanato radical 2ΠC∞v
710 N2O Nitrous oxide 1ΣC∞v
711 N2O- Nitrous oxide anion 2A'Cs
712 NNS Nitrogen sulfide 1ΣC∞v
713 PPO Phosphorus oxide phosphide 1ΣC∞v
714 CO2 Carbon dioxide 1ΣgD∞h
715 CO2- Carbon dioxide anion 2A1C2v
716 CO2+ Carbon dioxide cation 2ΠgD∞h
717 CO2+ Carbon dioxide cation 2ΠC∞v
718 OCS Carbonyl sulfide 1ΣC∞v
719 CS2 Carbon disulfide 1ΣgD∞h
720 CS2- Carbon disulfide anion 2A1C2v
721 TiO2 Titanium dioxide 1A1C2v
722 SiS2 Silicon disulfide 1ΣGD∞h
723 GeO2 Germanium dioxide 1ΣgD∞h
724 OCSe Carbonyl selenide 1ΣC∞v
725 SCSe Carbon sulfide selenide   
726 GeS2 Germanium disulfide 1ΣGD∞h
727 CSe2 Carbon diselenide 1A1D∞h
728 NO2 Nitrogen dioxide 2A1C2v
729 NO2+ Nitrogen dioxide cation 1ΣGD∞h
730 NSO sulfinyl amidogen   
731 SNO Nitrogen oxide sulfide   
732 AsO2 Aresenic dioxide 2A1C2v
733 O3 Ozone 1A1Cs
734 SO2 Sulfur dioxide 1A1C2v
735 SSO Disulfur monoxide 1A'Cs
736 S3 Sulfur trimer 1A1C2v
737 S3 Sulfur trimer   
738 S3- Sulfur trimer anion 2B1C2v
739 S3+ Sulfur trimer cation 2B2C2v
740 SeO2 Selenium dioxide 1A1C2v
741 SeO2+ Selenium dioxide cation 2A1C2v
742 HCCO ketenyl radical 2ΠC∞v
743 HCCO ketenyl radical 2A"Cs
744 HCNO fulminic acid 1ΣC∞v
745 HCNO fulminic acid 1A'Cs
746 HNCO Isocyanic acid 1A'Cs
747 HNCS Isothiocyanic acid   
748 HSCN thiocyanic acid 1A'Cs
749 HNNO+ Nitrous oxide, N-protonated 1A'Cs
750 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
751 HCOO formate neutral radical 2A'Cs
752 HOCO Hydrocarboxyl radical 1A'cis
753 HOCO Hydrocarboxyl radical 1A'trans
754 O3H+ protonated ozone 1A'Cs
755 O3H+ protonated ozone   
756 SO2H+ protonated sulfur dioxide 1A'Cs
757 C2H2O Oxirene 1A1C2v
758 CH2CO Ketene 1A1C2v
759 CH2CS Thioketene   
760 Be(OH)2 Beryllium hydroxide   
761 Be(OH)2 Beryllium hydroxide   
762 Mg(OH)2 Magnesium dihydroxide 1AC2
763 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
764 NH2NO Nitrosamide 1AC1
765 CH2O2 Dioxirane 1A1C2v
766 H2COO Dioxymethyl radical 2A'Cs
767 H2COO+ dioxymethyl cation 2A'Cs
768 HCOOH Formic acid 1A'Cs
769 HCOOH Formic acid   
770 H2O3 Hydrogen trioxide 1AC2
771 HSSSH trisulfane 1AC2
772 HSSSH trisulfane 1A'Cs
773 NaOCH3 Sodium methoxide 1A1C3v
774 CH2BOH hydroxy(methylene)borane 1A'Cs
775 BH3CO Borane carbonyl 1A1C3v
776 CH3BO Borane, methyloxo- 1A1C3v
777 CH2COH+ ketene, protonated   
778 CH2NOH formaldoxime 1A'Cs
779 CH3NO nitrosomethane 1A'Cs
780 CHONH2 formamide 1A'Planar
781 CHONH2 formamide 1ANon-Planar
782 CNOH3 1,2-oxaziridine 1AC1
783 HOCHNH hydroxymethylimine 1A'CS H all up
784 HOCHNH hydroxymethylimine 1A'CS OH down
785 HOCHNH hydroxymethylimine 1A'CS CH up
786 CHSNH2 thioformamide   
787 NHCHSH Methanimidothioic acid   
788 C2H4O Ethylene oxide 1A1C2v
789 C2H4O+ ethylene oxide cation   
790 CH3CHO Acetaldehyde 1A'Cs
791 CH3CHO+ acetaldehyde cation   
792 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
793 C2H4S Thiirane 1A1C2v
794 CH2CHSH Ethenethiol   
795 CH3CHS Thioacetaldehyde 1A'C1
796 H2CONH2+ protonated formamide 1A'Cs
797 NH2CHOH+ Formamide, O-protonated   
798 CH2(OH)2 methanediol 1AC2
799 CH3SSH Hydrogen methyl disulfide   
800 HSCH2SH Methanedithiol   
801 H2OH2CO water formaldehyde dimer 1AC1
802 C2H4OH+ ethylene oxide, protonated 1A'Cs
803 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
804 CH2CH2OH 2-hydroxy ethyl radical 2AC1
805 CH3CHOH 1-hydroxy-ethyl radical 2AC1
806 CH3CHOH+ acetaldehyde, protonated 1A'Cs
807 NH2CH2OH aminomethanol   
808 CH3CH2OH Ethanol 1A'Cs
809 CH3OCH3 Dimethyl ether 1A1C2v
810 CH3CH2SH ethanethiol 1A'Cs
811 CH3CH2SH ethanethiol 1AC1
812 CH3SCH3 Dimethyl sulfide 1A1C2v
813 CH3SCH3+ dimethyl sulfide cation   
814 CH3SeCH3 dimethylselenide 1A1C2v
815 H2OCH3OH water methanol dimer 1AC1
816 CuF2 Copper difluoride 2ΠgD∞h
817 CuF2 Copper difluoride   
818 CNF iso cyanogen fluoride 1ΣC∞v
819 BrCN Cyanogen bromide 1ΣC∞v
820 FBO Boron monofluoride monoxide   
821 BeF2 Beryllium fluoride 1ΣgD∞h
822 MgF2 Magnesium fluoride 1ΣgD∞h
823 BeCl2 Beryllium chloride 1ΣgD∞h
824 CaCl2 Calcium Chloride 1ΣgD∞h
825 BeBr2 Beryllium bromide   
826 CaBr2 Calcium dibromide   
827 FCO Carbonyl fluoride 2A'Cs
828 FCO+ Carbonyl fluoride cation 1ΣC∞v
829 ClCO carbonyl monochloride 2A'Cs
830 BF2 Boron difluoride radical 2A1C2v
831 FNO Nitrosyl fluoride 1A'Cs
832 ClNO Nitrosyl chloride 1A'Cs
833 FNS Thionitrosyl fluoride 1A'Cs
834 FSN Thiazyl fluoride 1A'Cs
835 OPCl Phosphorus oxychloride   
836 CF2 Difluoromethylene 1A1D∞h
837 CFCl chlorofluoromethylene 1A'Cs
838 SiF2 Silicon difluoride 1A1C2v
839 SiF2 Silicon difluoride 3B1C2v
840 SiF2+ Silicon difluoride cation 2A1C2v
841 GeF2 Germanium difluoride 1A1C2v
842 GeCl2 Germanium dichloride 1A1C2v
843 CBr2 dibromomethylene 1A1C2v
844 CBr2 dibromomethylene 3B1C2v
845 FOO+ Fluorine dioxide cation   
846 OClO Chlorine dioxide 2B1D∞h
847 OClO- Chlorine dioxide anion 1A'Cs
848 ClSO Sulfur chloride oxide 2A"Cs
849 BrOO Bromine dioxide   
850 OBrO Bromine dioxide radical 2B1C2v
851 PF2 Phosphorus difluoride   
852 PF2+ Phosphorus difluoride cation   
853 FClO chlorosyl fluoride 1A'Cs
854 ClOF Chlorine hypofluorite 1A'Cs
855 SF2 sulfur difluoride 1A1C2v
856 SF2- sulfur difluoride anion 2A'Cs
857 SF2- sulfur difluoride anion 2ΠD∞h
858 SCl2 Sulfur dichloride 1A1C2v
859 SeF2 Selenium difluoride   
860 SeCl2 Selenium Dichloride   
861 SBr2 Sulfur dibromide   
862 SeBr2 Selenium dibromide   
863 F3- trifluoride anion 1ΣgD∞h
864 Cl3- trichloride anion 1ΣgD∞h
865 Br3- tribromide anion   
866 SFCl Sulfur chloride fluoride   
867 HCCF Fluoroacetylene 1ΣC∞v
868 HCCCl Chloroacetylene 1ΣC∞v
869 HCCBr bromoacetylene 1ΣC∞v
870 HFCO+ formyl fluoride cation 2A'Cs
871 CHCl2 dichloromethyl radical 2B1C2v
872 CHCl2 dichloromethyl radical 2A'Cs
873 CHF2 difluoromethyl radical 2ACs
874 CHF2+ difluoromethyl cation   
875 CHFCl Chlorofluoromethyl radical   
876 CHFCl+ Chlorofluoromethyl cation   
877 CHCl2+ dichloromethyl cation   
878 CHBr2 dibromomethyl radical   
879 NHF2 difluoramine   
880 NHCl2 dichloroamine   
881 CH2F2 Methane, difluoro- 1A1C2v
882 SiH2F2 difluorosilane   
883 CH2Cl2 Methylene chloride 1A1C2v
884 CH2BrF Methane, bromofluoro- 1A'Cs
885 CH2BrCl Methane, bromochloro- 1A'Cs
886 CH2Br2 dibromomethane 1A1C2v
887 SiH2Cl2 dichlorosilane 1A1C2v
888 CH3MgBr Methyl Magnesium Bromide   
889 CH2CHF Ethene, fluoro- 1A'Cs
890 C2H3Cl Ethene, chloro- 1A'Cs
891 CH2FOH fluoromethanol   
892 CH2CH2Cl 2-chloroethyl radical 2A'Cs
893 CHClCH3 1-chloroethyl radical 2AC1
894 C2H5F fluoroethane 1A'Cs
895 CH3CH2Cl Ethyl chloride 1A'Cs
896 C2H5Br Ethyl bromide 1A'Cs
897 KrF2 Krypton difluoride 1ΣGD∞h
898 B4H10 Tetraborane(10) 1A1C2v
899 C4 Carbon tetramer 3ΣgD∞h
900 C4 Carbon tetramer   
901 C4H2 Diacetylene 1ΣgD∞h
902 C4H2+ diacetlyene cation 2ΠgD∞h
903 C4H4 cyclobutadiene 1AgD2h
904 C4H4 Tetrahedrane   
905 C4H6 1-Methylcyclopropene 1AC1
906 CH2CHCHCH2 1,3-Butadiene 1AgC2h
907 CH2CHCHCH2 1,3-Butadiene 1AC2
908 CHCCH2CH3 1-Butyne 1A'Cs
909 CH3CHCHCH2 methylallyl radical 2A"Cs
910 C4H8 methylcyclopropane 1A'Cs
911 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
912 CH2CHCH2CH3 1-Butene 1AC1
913 CH3CH(CH3)CH3 Isobutane 1A1C3v
914 CH3CH2CH2CH3 Butane 1AgAnti
915 CH3CH2CH2CH3 Butane 1AGauche
916 Li3N trilithium nitride 1A'D3h
917 Li3N trilithium nitride 1A1C3v
918 C2N2 Cyanogen 1ΣgD∞h
919 As4 Arsenic tetramer 1A1Td
920 HCCCN+ Cyanoacetylene cation 2ΠC∞v
921 H2CNCN cyanamide, methylene   
922 HNCCNH Ethenediimine   
923 C3H3N acrylonitrile 1A'Cs
924 C3H3N+ acrylonitrile cation 2A"Cs
925 CH3N3 methyl azide 1A'Cs
926 NH2CCNH2 Diaminoacetylene 1AC2
927 NH2CH2CN Aminoacetonitrile 1A'Cs
928 CH3NHN2+ methyl azide, protonated 1AC1
929 C2H5CN ethyl cyanide 1A'Cs
930 CH5N3 Guanidine 1AC1
931 C4H6 Bicyclo[1.1.0]butane 1A1C2v
932 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
933 H2NCHCHNH2 diaminoethylene   
934 CH6N3+ guanidinium 1A1'D3h
935 CH6N3+ guanidinium 1A1D3
936 CH7N3 triaminomethane   
937 C4H8 cyclobutane 1A1D2d
938 C2H8N2 Ethylenediamine 1AgC2h
939 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
940 N(CH3)3 Trimethylamine 1A1C3v
941 NH2CH2CH2CH3 1-Propanamine 1A'Cs
942 P(CH3)3 trimethylphosphine 1A1C3v
943 N(SiH3)3 trisilylamine   
944 (CH3)3NH+ protonated trimethyl amine   
945 C3H7NH3+ n-propylamine, protonated 1A'Cs
946 K2O2 dipotassium dioxide   
947 C3O Tricarbon monoxide 1ΣC∞v
948 ONNO NO dimer 1Agtrans C2H
949 ONNO NO dimer 1A1cis C2V
950 S2N2 Disulfur dinitride 1AGD2h
951 CS3-- Carbonotrithioate   
952 NO3- nitrate anion 1A1'D3h
953 NO3+ nitrogen trioxide cation 1A1C2v
954 SO3 Sulfur trioxide 1A1'D3h
955 SO3-- Sulfate dianion   
956 SeO3 selenium trioxide 1A1'D3h
957 S4 Sulfur tetramer   
958 S4 Sulfur tetramer   
959 S4 Sulfur tetramer   
960 HCO3- bicarbonate anion   
961 HNO3 Nitric acid 1A'Cs
962 NH2NO2 nitramide 1A'Cs
963 C3H2O Propadienal   
964 C3H2O Propadienal   
965 C2H2O2 Ethanedial 1AgC2h
966 H2NO3+ Nitric Acid, Protonated 1A1C2v
967 H2SO3 Sulfurous acid 1A'Cs
968 C2H3NO Nitrosoethylene   
969 CH3NCO methylisocyante   
970 HOCH2CN cyanomethanol   
971 CH3COO- acetate anion 1A'eclipsed
972 CH3NO2 Methane, nitro- 1A'Cs
973 NH2COOH Carbamic acid 1A'Cs
974 NH2COOH Carbamic acid 1AC1
975 H3AlO3 Aluminum hydroxide   
976 H3CO3+ carbonic acid, protonated 1A'C3h
977 C3H4O 2-Propyn-1-ol 1A'Cs
978 CH2CHCHO Acrolein 1A'Cs
979 CH2CHCHO Acrolein   
980 NH2CONH2 Urea 1AC2
981 NH2CONH2 Urea 1A'Cs
982 NH2CONH2 Urea 1A1C2v
983 NH2CSNH2 Thiourea 1AC2
984 CH3COOH Acetic acid 1A'Cs
985 CH3OCHO methyl formate 1A'Cs
986 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
987 NH2COOH2+ Carbamic acid, O-protonated 1AC1
988 NH3COOH+ protonated Carbamic acid 1A'Cs
989 H2OHCOOH Water formic acid dimer 1 1AC1
990 H2OHCOOH Water formic acid dimer 2 1AC1
991 HCOOHH2O Formic acid water dimer 1AC1
992 CH3COCH2 Acetonyl radical 2A"Cs
993 CH2C(OH)NH2 1-amino vinyl alchohol   
994 CH3C(OH)=NH Ethaninidic acid   
995 CH3CHNOH Acetaldoxime 1A'CS trans
996 CH3CHNOH Acetaldoxime 1A'CS cis
997 CH3CONH2 Acetamide 1A'C1
998 HCONHCH3 N-methylformamide 1A'CS cis
999 HCONHCH3 N-methylformamide 1A'CS trans
1000 CH3CSNH2 Ethanethioamide   
1001 CH5N2O+ urea, N-protonated 1A'Cs
1002 H2NCOHNH2+ urea, protonated 1A'Cs
1003 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1004 C3H5OH Cyclopropanol 1AC1
1005 C3H6O 2-Propen-1-ol 1AC1
1006 C3H6O Acetone enol 1A'Cs
1007 C3H6O Oxetane 1A1C2v
1008 C3H6O Oxetane 1A'Cs
1009 C3H6O Propylene oxide 1AC1
1010 CH3CH2CHO Propanal 1A'Cs
1011 CH3COCH3 Acetone 1A1C2v
1012 CH3COCH3- acetone anion 2A'Cs
1013 C3H6S Thietane 1A'Cs
1014 CH3CSCH3 Thioacetone 1A1C2v
1015 C2H6O2 1,2-Ethanediol 1AgC2h
1016 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1017 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1018 C3H7OH 1-Propanol 1A'Cs
1019 C3H7OH 1-Propanol   
1020 CH3CHOHCH3 Isopropyl alcohol 1AC1
1021 CH3OC2H5 Ethane, methoxy- 1A'Cs
1022 C3H7SH 1-Propanethiol 1A'Cs
1023 CH3CHSHCH3 2-Propanethiol 1A'Cs
1024 H2OCH3OCH3 water dimethylether dimer 1AC1
1025 Li2F2 Lithium fluoride dimer   
1026 FNO2 Nitryl fluoride 1A1C2v
1027 FONO Nitrosyl hypofluorite 1A'CS cis
1028 ClONO chlorine nitrite 1A'CS cis
1029 CF2O Carbonic difluoride 1A1C2v
1030 CF2O+ Carbonic difluoride cation   
1031 COFCl Carbonic chloride fluoride 1A'Cs
1032 CCl2O Phosgene 1A1C2v
1033 Cl2CS Thiophosgene 1A1C2v
1034 BF3 Borane, trifluoro- 1A'D3h
1035 BF3+ boron trifluoride cation 2B2C2v
1036 BF3+ boron trifluoride cation   
1037 AlF3 Aluminum trifluoride 1A1'D3h
1038 BClF2 Chlorodifluoroborane   
1039 ScF3 Scandium trifluoride 1A1'D3h
1040 BCl3 Borane, trichloro- 1A1'D3h
1041 BCl3+ Boron Trichloride cation   
1042 GaF3 Gallium trifluoride 1A1'D3h
1043 GaCl3 Gallium trichloride 1A1'D3h
1044 BBr3 Boron tribromide 1A1'D3h
1045 CF3- Trifluoromethyl anion 1A1C3v
1046 CF3+ Trifluoromethyl cation 1A1'D3h
1047 CF2Cl difluorochloromethyl radical   
1048 SiF3 Silicon trifluoride radical 2A1C3v
1049 SiF3+ Silicon trifluoride cation 1A1'D3h
1050 CFCl2 dichlorofluoromethyl radical   
1051 CBr3 tribromomethyl radical   
1052 FOOF Perfluoroperoxide 1AC2
1053 ClO2F Chloryl fluoride 1A'Cs
1054 F2SO Thionyl Fluoride 1A'Cs
1055 ClOOCl Dichlorine dioxide 1AC2
1056 SSCl2 Thiothionyl chloride   
1057 NF3 Nitrogen trifluoride 1A1C3v
1058 NCl3 nitrogen trichloride 1A1C3v
1059 AsCl3 Arsenous trichloride 1A1C3v
1060 NBr3 Nitrogen Tribromide 1A1C3v
1061 PBr3 Phosphorus tribromide 1A1C3v
1062 SF3 Sulfur trifluoride 2A'Cs
1063 ClF3 Chlorine trifluoride 1A1'D3h
1064 ClF3 Chlorine trifluoride 1A1C2v
1065 HClO3 Chloric Acid 1A'Cs
1066 HClO3 Chloric Acid 1AC1
1067 CHF3 Methane, trifluoro- 1A1C3v
1068 CHF2Cl difluorochloromethane 1A'Cs
1069 SiHF3 trifluorosilane   
1070 CHFCl2 fluorodichloromethane 1A'Cs
1071 CDCl3 trichloromethane-d 1A1C3v
1072 CHCl3 Chloroform 1A1C3v
1073 CHBrF2 Methane, bromodifluoro- 1A'Cs
1074 CHFClBr fluorochlorobromomethane 1AC1
1075 CHBrCl2 Methane, bromodichloro- 1A'Cs
1076 CHBr2F dibromofluoromethane   
1077 CHClBr2 Methane, dibromochloro- 1A'Cs
1078 CHBr3 bromoform 1A1C3v
1079 NF3H+ protonated nitrogen trifluoride 1A1C3v
1080 AsF3H+ Arsenic trifluoride, protonated   
1081 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1082 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1083 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1084 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1085 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1086 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1087 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1088 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1089 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1090 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1091 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1092 CH3COCl Acetyl Chloride 1A'Cs
1093 C2H4F2 1,2-difluoroethane 1AgC2H anti
1094 C2H4F2 1,2-difluoroethane 1AC2 gauche
1095 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1096 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1097 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1098 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1099 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1100 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1101 CH2BrCH2Cl 1-bromo-2-chloroethane   
1102 CH2BrCH2Cl 1-bromo-2-chloroethane   
1103 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1104 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1105 CH2CHCH2F Allyl Fluoride   
1106 CH2CHCH2F Allyl Fluoride   
1107 CH3CHCHF trans-1-Fluoro-1-propene   
1108 C3H5Cl 1-Propene, 3-chloro- 1AC1
1109 CH2FCH2OH 2-fluoroethanol   
1110 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1111 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1112 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1113 CH2FCH2CH3 1-Fluoropropane   
1114 CH3CHFCH3 2-Fluoropropane 1A'Cs
1115 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1116 CH3CH2CH2Br n-propyl bromide 1A'Cs
1117 CH3CHBrCH3 i-propyl bromide 1A'Cs
1118 B5H9 pentaborane9   
1119 C5H4 pentatetraene   
1120 C5H5 cyclopentadienyl radical 2B1C2v
1121 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1122 C5H6 Propellane 1A1D3h
1123 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1124 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1125 C5H8 1-pentyne 1A'Cs
1126 C5H8 Bicyclo[1.1.1]pentane   
1127 C5H8 Cyclopentene 1A'Cs
1128 C5H8 Ethenylcyclopropane 1A'Cs
1129 CH2CHCH2CH2CH3 1-pentene 1AC1
1130 CH2CHCH2CH2CH3 1-pentene 1AC1
1131 C5H12 Butane, 2-methyl- 1AC1
1132 C5H12 Pentane 1A1C2v
1133 Si(CH3)4 tetramethylsilane 1A1Td
1134 C3H2N2 Malononitrile 1A1Cs
1135 CH2N4 1H-Tetrazole 1A'Cs
1136 C3H3N2 imidazolyl radical 2B1C2v
1137 C3H3N2- imidizolyl anion 1A1C2v
1138 C4H4N pyrrolide radical 2A2C2v
1139 C4H4N- pyrrolide anion 1A1C2v
1140 C3H4N2 1H-Imidazole 1A'Cs
1141 C3H4N2 1H-Pyrazole 1A'Cs
1142 C3H4N2 2H-Imidazole 1A1C2v
1143 C3H4N2 4H-Imidazole 1A'Cs
1144 C4H5N Pyrrole 1A1C2v
1145 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1146 C4H6N+ pyrrole, beta-protonated 1A'Cs
1147 C4H6N+ pyrrole, protonated 1A1C2v
1148 C3H6N2 3-Aminopropionitrile 1A'Cs
1149 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1150 CH3CH2CH2CN Butanenitrile 1A'Cs
1151 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1152 C5H8 Spiropentane 1A1D2d
1153 C4H9N Pyrrolidine 1A'Cs
1154 C3H10N2 1,2-Diaminopropane 1AC1
1155 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1156 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1157 NH(C2H5)2 diethylamine 1A'Cs
1158 NC4H12+ tetramethyl ammonium cation 1A1Td
1159 C3O2 Carbon suboxide 1ΣGD∞h
1160 B2O3 diboron trioxide   
1161 B2O3 diboron trioxide   
1162 MgCO3 Magnesium Carbonate 1A1C2v
1163 BeCO3 Beryllium Carbonate 1A1C2v
1164 ONONO Nitrosyl nitrite 1A1C2v
1165 HOONO2 peroxy nitric acid 1AC1
1166 HSO4- bisulfate anion 1A'Cs
1167 C3H2O2 Propiolic acid 1A'Cs
1168 CHOCOOH oxo acetic acid 1A'Cs
1169 CHOOCHO diformyl ether   
1170 H2SeO4 Selenic acid 1AC2
1171 C3H3NO Isoxazole 1A'Cs
1172 C3H3NO Oxazole 1A'Cs
1173 C3H3NS Thiazole   
1174 H3PO4 Phosphoric Acid 1AC3
1175 C4H4O Furan 1A1C2
1176 CH3COCCH 3-butyn-2-one 1A'Cs
1177 C4H4S Thiophene 1A1C2v
1178 C4H4Se selenophene   
1179 C3H4O2 β–Propiolactone 1A'Cs
1180 C3H4O2 2-Propenoic acid 1A'Cs
1181 C3H4O2 Methyl glyoxal 1A'Cs
1182 HOCHCCHOH allenediol 1AC2
1183 C2H4O3 1,2,3-trioxolane 1A'Cs
1184 HOCH2COOH Hydroxyacetic acid 1ACs
1185 CH2CHCONH2 Acrylamide 1ACs
1186 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1187 CH3OCH2CN Methoxyacetonitrile 1AC1
1188 CH5N3S Hydrazinecarbothioamide 1AC1
1189 H2NCH2COOH Glycine 1A'Cs
1190 CH3SO2NH2 methanesulfonamide 1A'Cs
1191 CH2CHOCHCH2 Vinyl ether 1A1C2v
1192 CH2CHOCHCH2 Vinyl ether 1AC1
1193 CH2CHSCHCH2 Divinyl sulfide   
1194 CH3CH2COOH Propanoic Acid 1A'Cs
1195 CH3COOCH3 methyl acetate 1A'Cs
1196 HCOOC2H5 Ethyl formate 1A'Cs
1197 C2H6O2S Dimethyl sulfone 1A1C2v
1198 C3H7NO dimethylformamide 1A'Cs
1199 C3H7NO Propanamide 1A'C1
1200 C2H3OC2H5 Ethene, ethoxy- 1AC1
1201 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1202 CH3COCH2CH3 2-Butanone 1AC1
1203 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1204 CHOCH2CH2CH3 Butanal 1A'Cs
1205 C4H8S Thiophene, tetrahydro- 1AC1
1206 C3H8O2 Propylene glycol 1AC1
1207 C3H8S2 1,3-Propanedithiol 1A1C1
1208 C4H10O 1-Butanol 1A'Cs
1209 C4H10O 1-Propanol, 2-methyl- 1AC1
1210 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1211 C4H10O Ethoxy ethane 1A1C2v
1212 C4H10O Methyl propyl ether 1AC1
1213 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1214 C2H5SC2H5 Diethyl sulfide 1A1C2v
1215 C4H9SH 1-Butanethiol   
1216 ClONO2 Chlorine nitrate 1A'Cs
1217 BrONO2 Bromine nitrate 1A'Cs
1218 SO2F2 Sulfuryl fluoride 1A1C2v
1219 CF4 Carbon tetrafluoride 1A1Td
1220 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1221 CF2Cl2 difluorodichloromethane 1A1C2v
1222 TiF4 Titanium tetrafluoride 1A1Td
1223 CFCl3 Trichloromonofluoromethane 1A1C3v
1224 CF3Br Bromotrifluoromethane 1A1C3v
1225 GeF4 Germanium tetrafluoride 1A1Td
1226 CCl4 Carbon tetrachloride 1A1Td
1227 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1228 CBrCl2F bromodichlorofluoromethane   
1229 CBrCl3 Methane, bromotrichloro- 1A1C3v
1230 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1231 CBr2ClF dibromochlorofluoromethane   
1232 CBr2Cl2 dibromodichloromethane 1A1C2v
1233 CFBr3 fluorotribromomethane 1A1C3v
1234 CBr3Cl tribromochloromethane 1A1C3v
1235 CBr4 Carbon tetrabromide 1A1Td
1236 SiBr4 Silicon tetrabromide 1A1Td
1237 GeBr4 Germanium tetrabromide   
1238 ClOF3 Chlorine trifluoride oxide 1A'Cs
1239 SF4 Sulfur tetrafluoride 1A1C2v
1240 SeF4 Selenium tetrafluoride   
1241 SCl4 Sulfur tetrachloride   
1242 C2HF3 Trifluoroethylene 1A'Cs
1243 C2HF3+ Trifluoroethylene cation 2A"Cs
1244 CHClCCl2 Trichloroethylene 1A'Cs
1245 HClO4 perchloric acid 1ACs
1246 CF3OH trifluoromethanol 1A'Cs
1247 CH2ClCCCl 1,3-dichloropropyne   
1248 CHCl2CCH 3,3-dichloropropyne   
1249 CHCl2CHO dichloroacetaldehyde 1AC1
1250 CHCl2CHO dichloroacetaldehyde   
1251 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1252 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1253 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1254 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1255 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1256 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1257 SiCl3CH3 methyltrichlorosilane 1A1C3v
1258 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1259 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1260 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1261 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1262 CH2FCH2CH2F 1,3-difluoropropane   
1263 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1264 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1265 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1266 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1267 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1268 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1269 C2H2N2O Furazan   
1270 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1271 NH3BF3 Amminetrifluoroboron 1A1C3v
1272 C6H2 hexatriyne 1ΣgD∞h
1273 C6H5- phenyl anion 1A1C2v
1274 C6H6 Prismane   
1275 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1276 C6H6 Benzene 1A1gD6h
1277 C6H6 Benzvalene 1A1C2v
1278 C6H6 Dewar Benzene   
1279 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1280 C6H6 Trimethylenecycopropane 1A'D3h
1281 C6H7+ benzene, protonated 1A1C2v
1282 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1283 C6H10 1,5-Hexadiene 1AgC2
1284 C6H10 3-Hexyne 1A1C2v
1285 C6H10 cyclohexene 1AC2
1286 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1287 C6H12 (E)-2-Hexene 1AC1
1288 C6H12 (E)-hex-3-ene 1AGCi
1289 C6H12 (Z)-hex-2-ene 1AC1
1290 C6H12 (Z)-hex-3-ene 1AC2
1291 C6H12 2,3-dimethylbut-1-ene 1A'C2
1292 C6H12 Cyclohexane 1A1gChair
1293 C6H12 Cyclohexane 1Atwist boat
1294 C6H12 Cyclopentane, methyl- 1AC1
1295 C6H12 hex-1-ene 1A'Cs
1296 C6H14 Butane, 2,2-dimethyl- 1A'C1
1297 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1298 C6H14 Hexane 1AgC2h
1299 C6H14 Pentane, 2-methyl- 1AC1
1300 C6H14 Pentane, 3-methyl- 1A'Cs
1301 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1302 C4H2N2 Fumaronitrile 1AgC2h
1303 C2H2N4 sym-tetrazine 1AgD2h
1304 C4H4N2 1,3-Diazine 1A1C2v
1305 C4H4N2 Pyrazine 1AgD2h
1306 C4H4N2 Pyridazine 1A1C2v
1307 C4H4N2 Succinonitrile 1AgC2h
1308 C5H5N Pyridine 1A1C2v
1309 C5H6N+ Pyridinium 1A1C2v
1310 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1311 C5H9N Pentanenitrile 1A'Cs
1312 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1313 Na2CO3 Sodium Carbonate 1A1C2v
1314 MgSO4 Magnesium Sulfate 1A1C2v
1315 C3H2O3 vinylene carbonate   
1316 C2H2O4 Oxalic Acid 1AgC2h
1317 C2H4N2S2 Ethanedithioamide 1AGC2h
1318 C2H4CO3 Ethylene carbonate 1A1C2v
1319 C2H4CO3 Ethylene carbonate 1AC2
1320 C2H4O4 Formic acid dimer 1AGC2h
1321 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1322 C5H6O 2H-Pyran   
1323 C5H6O 2-methylfuran 1A'Cs
1324 C5H6O 3-Methylfuran 1A'Cs
1325 C5H6O Pentadienal   
1326 C4H6O2 γ–Butyrolactone 1AC1
1327 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1328 C4H6O2 Crotonic Acid 1A'Cs
1329 C3H6O3 1,3,5-Trioxane 1A1C1
1330 C3H6S3 1,3,5-Trithiane 1A1C3v
1331 C4H7NO Ethoxyacetonitrile 1A'Cs
1332 C4H7NO Methacrylamide 1AC1
1333 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1334 C3H7ONO Propyl nitrite 1AC1
1335 CH3CH(NH2)COOH Alanine 1AC1
1336 CH3NHCH2COOH Sarcosine 1AC1
1337 NH2CH2CH2COOH β–alanine 1AC1
1338 NH2COOC2H5 Urethane 1AC1
1339 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1340 C5H8O Cyclopentanone 1AC2
1341 C5H8O Methyl cyclopropyl ketone 1A'Cs
1342 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1343 C4H8O2 1,4-Dioxane 1AgC2h
1344 C4H8O2 Ethyl acetate 1A'Cs
1345 C3H8O3 1,2,3-Propanetriol 1AC1
1346 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1347 C5H10O 2-methylbutyraldehyde 1AC1
1348 C5H10O 2-Pentanone 1AC1
1349 C5H10O 3-Pentanone 1A1C2v
1350 C5H10O Cyclopentanol 1AC1
1351 C5H10O Pentanal 1A'C1
1352 C4H10O2 1,3-Butanediol 1AC1
1353 C4H10O2 1,4-Butanediol 1AgC2h
1354 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1355 C4H10OS Diethyl sulfoxide 1AC1
1356 C5H12O 1-Butanol, 2-methyl- 1AC1
1357 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1358 C5H12O 1-Pentanol 1A'Cs
1359 C5H12S 1-Pentanethiol 1A'C1
1360 C4F2 difluorobutadiyne   
1361 ClCOClCO Oxalyl chloride 1AGC2h
1362 CF3CN Acetonitrile, trifluoro- 1A1C3v
1363 B2Cl4 Diboron tetrachloride 1A1D2
1364 C2F4 Tetrafluoroethylene 1AgD2h
1365 C2ClF3 Ethene, chlorotrifluoro-   
1366 CF2CCl2 difluorodichloroethylene 1A1C2v
1367 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1368 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1369 C2Cl4 Tetrachloroethylene 1AgD2h
1370 C2Br4 tetrabromoethene   
1371 CF3OF Trifluoromethylhypofluorite 1A'Cs
1372 SiF5- silicon pentafluoride anion   
1373 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1374 PF5 Phosphorus pentafluoride 1A1'D3h
1375 SF5 Sulfur pentafluoride 2A1C4v
1376 SF5+ pentafluoro sulfur cation 1A1'D3h
1377 CF3CHO trifluoroacetaldehyde 1A'Cs
1378 CCl3CHO trichloroacetaldehyde 1A'Cs
1379 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1380 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1381 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1382 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1383 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1384 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1385 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1386 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1387 CF3COOH trifluoroacetic acid 1A'Cs
1388 C4H3ClO Furan, 2-chloro 1A'Cs
1389 C4H3ClO Furan,3-chloro 1A'Cs
1390 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1391 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1392 C4H8O2 Butanoic acid 1AC1
1393 C7H7 cycloheptatrienyl radical 2A2C2v
1394 C7H7+ cycloheptatrienyl cation 1A1'D7h
1395 C6H5CH3 toluene 1A'Cs
1396 C7H8 Norbornadiene 1A1C2v
1397 C7H12 Norbornane 1A1C2v
1398 C7H14 cycloheptane 1AC2
1399 C7H16 heptane 1A1C2v
1400 CH(CN)3 tricyanomethane   
1401 HN=C=C(CN)2 Dicyanoketenimine   
1402 C6H5NH2 aniline 1A'Cs
1403 C6H13N cyclohexanamine 1AC1
1404 C6H15N triethylamine 1AC3
1405 C4H2O3 Maleic Anhydride 1A1C2v
1406 C5H4O2 furfural 1A'OCCO cis
1407 C5H4O2 furfural 1A'OCCO trans
1408 C5H5NO 2-Pyridinol 1A'Cs
1409 C5H5NO 3-Pyridinol 1A'Cs
1410 C6H5OH phenol 1A'Cs
1411 C6H6O 2,5-Cyclohexadienone 1A1C2v
1412 HO2CCHNH2CH2OH Serine 1AC1
1413 C5H8O2 Acetylacetone 1AC2
1414 C7H10 Norbornene   
1415 C6H10O cyclohexanone 1A'Cs
1416 C6H12O Oxepane   
1417 C3H7OC3H7 di-n-propyl ether 1A1C2v
1418 C3H7OC3H7 di-n-propyl ether 1AC2
1419 F2CCCF2 tetrafluoroallene   
1420 CF3COO- trifluoro acetate anion 1A'Cs
1421 CF3COF trifluoroacetyl fluoride 1A'Cs
1422 PF6 Hexafluorophosphate neutral 2B2C2v
1423 PF6- Hexafluorophosphate ion 1A1GOh
1424 SF6 Sulfur Hexafluoride 1A1GOh
1425 SeF6 Selenium hexafluoride 1A1GOh
1426 SF5Cl sulfur chloropentafluoride 1A1C4v
1427 CF3CHF2 pentafluoroethane 1A'Cs
1428 C6H5Cl chlorobenzene 1A1C2v
1429 C6H5Br bromobenzene 1A1C2v
1430 C8H6 Calicene 1A1C2v
1431 C8H6 benzocyclobutadiene 1A1C2v
1432 C8H6 Pentalene 1AgC2h
1433 C6H5CHCH2 Styrene 1A'Cs
1434 C8H8 cubane 1A1GOh
1435 C6H5CH2CH3 Ethylbenzene 1A'Cs
1436 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1437 C8H14 Bicyclo[2.2.2]octane 1A1D3
1438 C8H16 cyclooctane 1A1D4d
1439 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1440 C8H18 Octane 1AGC2h
1441 C6H5CN phenyl cyanide 1A1C2v
1442 C6H12N2 Triethylenediamine 1A1'D3h
1443 S4N4 Tetrasulfur tetranitride   
1444 C6H4O2 parabenzoquinone 1AgD2h
1445 C6H5CHO benzaldehyde 1A'Cs
1446 C6H5OCH3 Anisole 1A'Cs
1447 C5H9NO2 Proline 1AC1
1448 C6H12O2 Hexanoic acid 1A1Cs
1449 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1450 C4F4 tetrafluorcyclobutadiene 1AGC2h
1451 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1452 CF3CF2Cl pentafluorochloroethane 1A'Cs
1453 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1454 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1455 C2F6 hexafluoroethane 1A1gD3d
1456 C2Cl6 hexachloroethane 1A1gD3d
1457 C6H4F2 orthodifluorobenzene 1A1C2v
1458 C6H4F2 1,4-difluorobenzene 1AgD2h
1459 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1460 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1461 C6H4Cl2 1,4-dichlorobenzene   
1462 C6H5NO nitrosobenzene 1A'Cs
1463 C9H8 Indene 1A'Cs
1464 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1465 C9H12 n-propyl benzene 1A'Cs
1466 C9H20 Nonane 1A1C2v
1467 C(CN)4 tetracyanomethane 1A1Td
1468 C5H4N4 purine 1ACs
1469 C3H3N3O3 cyanuric acid 1A1'D3h
1470 C6H5NO2 Nitrobenzene 1A1C2v
1471 C6H5COOH benzoic acid 1A'Cs
1472 CH3COC6H5 acetophenone 1AC1
1473 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1474 C3F6 hexafluoropropene   
1475 C6H3F3 Benzene trifluoride 123 1A1C2v
1476 C8H18O 1-Octanol   
1477 C10H8 Azulene 1A1C2v
1478 C10H8 naphthalene 1AgD2h
1479 C10H10 bullvalene   
1480 C10H16 adamantane 1A1Td
1481 C6N4 Tetracyanoethylene 1AGD2h
1482 C10H22 Decane 1AGC2h
1483 C4F6 perfluorobutadiene 1AgC2h
1484 C4F6 perfluorobutadiene 1AC2
1485 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1486 C3F8 perfluoropropane 1A1C2v
1487 B12H12-- Dodecahydrododecaborate(2-)   
1488 C12H8 biphenylene 1AgD2h
1489 C12H10 biphenyl 1AD2
1490 C12H10 Heptalene 1AC2
1491 C6H12O6 Inositol 1A1GD3d
1492 C6F6 hexafluorobenzene 1A1GD6h
1493 S2F10 disulphur decafluoride   
1494 C13H10 Fluorene   
1495 C14H10 Anthracene 1AgD2h
1496 C14H14 Bibenzyl 1AC2
1497 C12H10N2 azobenzene 1AGC2h
1498 C6H5COC6H5 benzophenone 1AC2
1499 C16H10 Pyrene 1AgD2h
1500 C19H16 Triphenylmethane 1AC3
1501 C24H12 Coronene 1A1GD6h
1502 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 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 H3+ hydrogen trimer cation h3+  
8 He- Helium atom anion he-  
9 HeH Helium hydride heh  
10 Na- Sodium atom anion na-  
11 K- Potassium atom anion k-  
12 K+ Potassium atom cation k+  
13 Cu Copper atom cu  
14 Cu- Copper atom anion cu-  
15 Cu+ Copper atom cation cu+  
16 LiH- lithium hydride anion lih-  
17 NaH- sodium hydride anion nah-  
18 CuH Copper monohydride cuh  
19 Be- Beryllium atom anion be-  
20 Mg- Magnesium atom anion mg-  
21 Ca Calcium atom ca  
22 Ca- Calcium atom anion ca-  
23 Ca+ Calcium atom cation ca+  
24 Zn Zinc atom zn  
25 Zn- Zinc atom anion zn-  
26 Zn+ Zinc atom cation zn+  
27 BeH- berylium monohydride anion beh-  
28 BeH+ beryllium monohydride cation beh+  
29 MgH- magnesium monohydride anion mgh-  
30 MgH+ magnesium monohydride cation mgh+  
31 ZnH Zinc monohydride znh  
32 CaH2 Calcium Hydride cah2  
33 ZnH2 Zinc hydride znh2  
34 B- Boron atom anion b-  
35 BH- boron monohydride anion bh-  
36 BH+ boron monohydride cation bh+  
37 AlH aluminum monohydride alh  
38 AlH- aluminum monohydride anion alh-  
39 AlH+ aluminum monohydride cation alh+  
40 BH2 boron dihydride bh2  
41 AlH2 aluminum dihydride alh2  
42 AlH2- aluminum dihydride anion alh2-  
43 AlH2+ aluminum dihydride cation alh2+  
44 BH3- boron trihydride anion bh3-  
45 AlH3+ aluminum trihydride cation alh3+  
46 AlH4- Aluminum tetrahydride anion alh4-  
47 C- Carbon atom anion c-  
48 Ti Titanium atom ti  
49 Ti- Titanium atom anion ti-  
50 Ti+ Titanium atom cation ti+  
51 Sn Tin atom sn  
52 Sn+ Tin cation sn+  
53 CH- methylidyne anion ch-  
54 CH+ Methylidyne cation ch+  
55 SiH2- silicon dihydride anion sih2-  
56 SiH2+ silicon dihydride cation sih2+  
57 SiH3- Silyl anion sih3-  
58 SiH4+ Silane cation sih4+  
59 SnH4 Stannane snh4  
60 N- Nitrogen atom anion n-  
61 P- Phosphorus atom anion p-  
62 P+ Phosphorus atom cation p+  
63 Sb Antimony atom sb  
64 NH Imidogen nh  
65 NH- Imidogen anion nh-  
66 NH+ imidogen cation nh+  
67 PH- phosphorus monohydride anion ph-  
68 PH+ phosphorus monohydride cation ph+  
69 SbH Antimony monohydride sbh  
70 ND2 Amidogen-d2 nd2  
71 NH2- amino anion nh2-  
72 PH2 Phosphino radical ph2  
73 PH2- Phosphino anion ph2-  
74 PH2+ Phosphino cation ph2+  
75 AsH2 Arsenic dihydride ash2  
76 ND3 Ammonia-d3 nd3  
77 SbH3 Stibine sbh3  
78 O- Oxygen atom anion o-  
79 Cr Chromium atom cr  
80 Te Tellurium atom te  
81 Te+ Tellurium atom cation te+  
82 DO Hydroxyl-d od  
83 DS Mercapto-d ds  
84 TeH Telluryl radical teh  
85 D2O Deuterium oxide d2o  
86 D2S Hydrogen sulfide-d2 d2s  
87 H2Te Hydrogen Telluride h2te  
88 Mn Manganese atom mn  
89 I Iodine atom iodine  
90 I- Iodine atom anion iodine-  
91 I+ Iodine atom cation iodine+  
92 DF Hydrofluoric acid-d df  
93 DCl Hydrochloric acid-d dcl  
94 HI Hydrogen iodide hi  
95 HI+ Hydrogen iodide cation hi+  
96 H2F+ dihydrogen fluoride cation h2f+  
97 H2I+ Iodonium h2i+  
98 Ne- Neon atom anion ne-  
99 Ar- Argon atom anion ar-  
100 Ar+ Argon atom cation ar+  
101 Fe Iron atom fe  
102 Xe Xenon atom xe  
103 NeH+ neon hydrogen cation neh+  
104 XeH+ Xenon, protonated xeh+  
105 Co Cobalt atom cobalt  
106 Ni Nickel atom ni  
107 Li2- lithium diatomic anion li2-  
108 NaLi- lithium sodium anion lina-  
109 NaLi+ lithium sodium cation lina+  
110 Cu2 Copper diatomic cu2  
111 Be2- Beryllium diatomic anion be2-  
112 Be2+ Beryllium diatomic cation be2+  
113 Mg2- magnesium diatomic anion mg2-  
114 Mg2+ magnesium diatomic cation mg2+  
115 B2- Boron diatomic anion b2-  
116 Al2 Aluminum diatomic al2  
117 Al2- aluminum diatomic anion al2-  
118 Al2+ aluminum diatomic cation al2+  
119 BC- boron monocarbide anion bc-  
120 BC+ boron monocarbide cation bc+  
121 C2- carbon diatomic anion c2-  
122 SiC- silicon monocarbide anion sic-  
123 SiC+ silicon monocarbide cation sic+  
124 Si2 Silicon diatomic si2  
125 Si2- silcon diatomic anion si2-  
126 Si2+ silcon diatomic cation si2+  
127 C2H+ Ethynyl cation c2h+  
128 ZnCH2 Zinc methylene znch2  
129 CCH2 vinylidene vinylidene  
130 CuCH3 monomethyl copper cuch3  
131 ZnCH3 Zinc monomethyl znch3  
132 CH3CH methylmethylene ch3ch  
133 CH2SiH2 silaethylene ch2sih2  
134 C2H5+ Ethyl cation c2h5+  
135 CH3SiH3 methyl silane ch3sih3  
136 GeH3CH3 methyl germane geh3ch3  
137 LiN+ Lithium Nitride cation lin+  
138 BeN- Beryllium mononitride anion ben-  
139 BN- boron nitride anion bn-  
140 AlN- aluminum mononitride anion aln-  
141 AlN+ aluminum mononitride cation aln+  
142 BN+ boron nitride cation bn+  
143 AlN Aluminum nitride aln  
144 CN+ Cyano cation cn+  
145 CP Carbon monophosphide cp  
146 CP- carbon monophosphide anion cp-  
147 CP+ carbon monophosphide cation cp+  
148 SiN Silicon nitride sin  
149 SiN- silicon mononitride anion sin-  
150 SiN+ silicon mononitride cation sin+  
151 SiP- Silicon monophosphide anion sip-  
152 SiP+ Silicon monophosphide cation sip+  
153 TiN Titanium mononitride tin  
154 PN- phosphorus nitride anion pn-  
155 PN+ phosphorus nitride cation pn+  
156 P2- phosphorus diatomic anion p2-  
157 P2+ phosphorus diatomic cation p2+  
158 SbN Antimony nitride sbn  
159 As2 Arsenic diatomic as2  
160 HNB hydrogen nitrogen boron hnb  
161 HNC hydrogen isocyanide hnc  
162 HCP Phosphaethyne hcp  
163 NNH Dinitrogen monohydride nnh  
164 HPO Hydrogen phosphorus oxide hpo  
165 HPO+ Hydrogen phosphorus oxide cation hpo+  
166 CNH2+ N-protonated hydrogen isocyanide cnh2+  
167 H2CN+ hydrocyanonium cation h2cn+  
168 HCNH+ N-protonated HCN hcnh+  
169 P2H4 Diphosphine p2h4  
170 CH3PH2 Methyl phosphine ch3ph2  
171 CH3NH3+ protonated methylamine ch3nh3+  
172 LiO- lithium oxide anion lio-  
173 LiO+ lithium oxide cation lio+  
174 NaO- sodium oxide anion nao-  
175 NaO+ sodium oxide cation nao+  
176 CuO Copper Monoxide cuo  
177 BeO- Beryllium monoxide anion beo-  
178 BeS beryllium sulfide bes  
179 MgO magnesium oxide mgo  
180 MgO- magnesium oxide anion mgo-  
181 MgO+ magnesium oxide cation mgo+  
182 MgS magnesium sulfide mgs  
183 MgS- magnesium sulfide anion mgs-  
184 MgS+ magnesium sulfide cation mgs+  
185 ZnO zinc monoxide zno  
186 ZnS Zinc sulfide zns  
187 BeS- Beryllium monosulfide anion bes-  
188 BeS+ Beryllium monosulfide cation bes+  
189 BO- boron monoxide anion bo-  
190 AlO Aluminum monoxide alo  
191 AlO- Aluminum monoxide anion alo-  
192 AlO+ aluminum monoxide cation alo+  
193 BS boron sulfide bs  
194 BS- boron monosulfide anion bs-  
195 BS+ boron monosulfide cation bs+  
196 AlS Aluminum sulfide als  
197 AlS- aluminum monosulfide anion als-  
198 AlS+ aluminum monosulfide cation als+  
199 BO+ boron monoxide cation bo+  
200 CS carbon monosulfide cs  
201 CS- carbon monosulfide anion cs-  
202 CS+ carbon monosulfide cation cs+  
203 SiO- silicon monoxide anion sio-  
204 SiO+ silicon monoxide cation sio+  
205 SiS- silicon monosulfide anion sis-  
206 SiS+ silicon monosulfide cation sis+  
207 CSe- Carbon monoselenide anion cse-  
208 CSe+ Carbon monoselenide cation cse+  
209 NS+ nitrogen sulfide cation ns+  
210 PO- phosphorus monoxide anion po-  
211 PO+ phosphorus monoxide cation po+  
212 PS- phosphorus monosulfide anion ps-  
213 PS+ phosphorus monosulfide cation ps+  
214 AsO Arsenic monoxide aso  
215 SO- sulfur monoxide anion so-  
216 S2- sulfur diatomic anion s2-  
217 S2+ sulfur diatomic cation s2+  
218 SeO- selenium monoxide anion seo-  
219 SeO+ selenium monoxide cation seo+  
220 SeS Selenium monosulfide ses  
221 SeS- selenium monosulfide anion ses-  
222 SeS+ selenium monosulfide cation ses+  
223 TeO Tellurium monoxide teo  
224 Se2- selenium diatomic anion se2-  
225 Se2+ selenium diatomic cation se2+  
226 Te2 Tellurium diatomic te2  
227 NaOH sodium hydroxide naoh  
228 MgOH magnesium hydroxide mgoh  
229 CaOH Calcium monohydroxide caoh  
230 HCS Thioformyl radical hcs  
231 HCS- Thioformyl anion hcs-  
232 HCS+ Thioformyl cation hcs+  
233 HNO- Nitrosyl hydride anion hno-  
234 HNS Sulfur imide hns  
235 HNS- Sulfur imide anion hns-  
236 HO2- Hydroperoxy anion ho2-  
237 CH3O Methoxy radical ch3o  
238 CH3S thiomethoxy ch3s  
239 H3O2+ hydrogen peroxide, protonated h3o2+  
240 LiCl- lithium chloride anion licl-  
241 LiCl+ lithium chloride cation licl+  
242 NaF- sodium fluoride anion naf-  
243 KF Potassium Fluoride kf  
244 NaCl- sodium chloride anion nacl-  
245 NaCl+ sodium chloride cation nacl+  
246 KCl Potassium Chloride kcl  
247 CuF Copper monofluoride cuf  
248 LiBr- lithium bromide anion libr-  
249 LiBr+ lithium bromide cation libr+  
250 CuCl Copper monochloride cucl  
251 NaBr Sodium Bromide nabr  
252 NaBr- sodium bromide anion nabr-  
253 NaBr+ sodium bromide cation nabr+  
254 KBr Potassium Bromide kbr  
255 LiI Lithium Iodide lii  
256 NaI Sodium Iodide nai  
257 KI Potassium Iodide ki  
258 LiF- lithium fluoride anion lif-  
259 BeF Beryllium monofluoride bef  
260 BeF+ Beryllium monofluoride cation bef+  
261 BeCl beryllium monochloride becl  
262 MgF Magnesium monofluoride mgf  
263 MgF- magnesium fluoride anion mgf-  
264 CaF Calcium monofluoride caf  
265 MgCl magnesium monochloride mgcl  
266 MgCl- magnesium monochloride anion mgcl-  
267 MgCl+ magnesium monochloride cation mgcl+  
268 CaCl calcium monochloride cacl  
269 ZnF- Zinc monofluoride anion znf-  
270 ZnF+ Zinc monofluoride cation znf+  
271 ZnCl Zinc monochloride zncl  
272 BeCl- beryllium monochloride anion becl-  
273 BeCl+ beryllium monochloride cation becl+  
274 BF- Boron monofluoride anion bf-  
275 BF+ Boron monofluoride cation bf+  
276 AlF- Aluminum monofluoride anion alf-  
277 AlF+ Aluminum monofluoride cation alf+  
278 BCl boron monochloride bcl  
279 BCl- boron monochloride anion bcl-  
280 BCl+ boron monochloride cation bcl+  
281 AlCl- aluminum monochloride anion alcl-  
282 AlCl+ aluminum monochloride cation alcl+  
283 AlI Aluminum monoiodide ali  
284 CF- carbon monofluoride anion cf-  
285 CF+ carbon monofluoride cation cf+  
286 CCl carbon monochloride ccl  
287 CCl- carbon monochloride anion ccl-  
288 CCl+ carbon monochloride cation ccl+  
289 SiCl- silicon monochloride anion sicl-  
290 SiCl+ silicon monochloride cation sicl+  
291 NF nitrogen fluoride nf  
292 NF- nitrogen monofluorine anion nf-  
293 NF+ nitrogen monofluoirde cation nf+  
294 NCl- nitrogen monochloride anion ncl-  
295 NCl+ nitrogen monochloride cation ncl+  
296 PF phosphorus monofluoride pf  
297 PF- phosphorus monofluoride anion pf-  
298 PF+ phosphorus monofluoride cation pf+  
299 PCl phosphorus chloride pcl  
300 PCl- phosphorus monochloride anion pcl-  
301 PCl+ phosphorus monochloride cation pcl+  
302 SbF Antimony monofluoride sbf  
303 SbCl Antimony monochloride sbcl  
304 FO- flourine oxide anion fo-  
305 FO+ fluorine monoxide cation fo+  
306 ClO- chlorine monoxide anion clo-  
307 SF- sulfur monofluoride anion sf-  
308 SCl- sulfur monochloride anion scl-  
309 IO Iodine monoxide io  
310 ClF- clorine monofluoride anion clf-  
311 BrF- bromine fluoride anion brf-  
312 BrF+ bromine fluoride cation brf+  
313 BrCl- bromine chloride anion brcl-  
314 BrCl+ bromine chloride cation brcl+  
315 IF Iodine monofluoride if  
316 ICl Iodine monochloride icl  
317 IBr Iodine monobromide ibr  
318 I2 Iodine diatomic i2  
319 I2+ Iodine diatomic cation i2+  
320 DOCl Hypochlorous acid-d docl  
321 HOI Hypoiodous acid hoi  
322 FHF Hydrogen difluoride fhf  
323 NH2F monofluoroamine nh2f  
324 H2F2 Hydrogen fluoride dimer h2f2  
325 CH3I methyl iodide ch3i  
326 SiH3I Silyl Iodide sih3i  
327 Ne2 Neon diatomic ne2  
328 C3+ carbon trimer cation c3+  
329 C3H3 Propargyl radical propargyl  
330 C3H3- Propargyl anion c3h3-  
331 C3H3+ cyclopropenyl cation cpr+  
332 C3H3+ Propargyl cation c3h3+  
333 Zn(CH3)2 dimethyl zinc dmz  
334 SiH2(CH3)2 dimethylsilane dms  
335 CuCN Copper cyanide cucn  
336 N3- azide anion n3-  
337 HCNN diazomethyl radical hcnn  
338 CH3NC methyl isocyanide ch3nc  
339 CH2CHNH2 aminoethene aminoethene  
340 CH2NCH3 N-methylmethanimine nmm  
341 NH2BHNH2 diaminoborane nh2bhnh2  
342 NH2CH2NH3+ diaminoethane, protonated pdam  
343 CNO- fulminate cno-  
344 NCO- cyanate nco-  
345 SCN thiocyanato radical scn  
346 SCN- thiocyanide anion scn-  
347 BO2 Boron dioxide bo2  
348 BO2- Boron dioxide anion bo2-  
349 BO2+ Boron dioxide cation bo2+  
350 N2O+ Nitrous oxide cation n2o+  
351 OCS+ Carbonyl sulfide cation cos+  
352 SiO2 silicon dioxide sio2  
353 CS2+ Carbon disulfide cation cs2+  
354 SCTe Carbon sulfide Telluride scte  
355 NO2- Nitrogen dioxide anion no2-  
356 PO2 Phosphorus dioxide po2  
357 PO2- Phosphorus dioxide anion po2-  
358 PO2+ Phosphorus dioxide cation po2+  
359 O3- Ozone anion o3-  
360 O3+ Ozone cation o3+  
361 SO2- Sulfur dioxide anion so2-  
362 SO2+ Sulfur dioxide cation so2+  
363 TeO2 Tellurium Dioxide teo2  
364 CS2H+ Carbon disulfide, protonated cs2h+  
365 HOCN cyanic acid hocn  
366 HCO2- formate anion hco2-  
367 HNNO nitrosoazane hnno  
368 HOCO+ Hydrocarboxyl cation hoco+  
369 HNO2 Nitrous acid hno2  
370 HNO2+ nitrous acid cation hno2+  
371 CH2CO+ Ketene cation ch2co+  
372 HCCOH ethynol hccoh  
373 CH2CHO Vinyloxy radical ch2cho  
374 CH3CO Acetyl radical ch3co  
375 CH3CO- Acetyl anion ch3co-  
376 CH3CO+ acetyl cation ch3co+  
377 CH2OOH CH2OOH radical ch2ooh  
378 CH3OO methylperoxy radical ch3oo  
379 CH3OO- methylperoxy anion ch3oo-  
380 CH3OO+ methylperoxy cation ch3oo+  
381 CH2CHOH ethenol ch2choh  
382 NH3CHO+ Formamide, N-Protonated nh3cho+  
383 CH3OOH Methyl peroxide ch3ooh  
384 CH3CH2O Ethoxy radical ethoxy  
385 CH3OCH2 methoxymethyl radical ch3och2  
386 CH3OHH2O methanol water dimer ch3ohh2o  
387 ZnF2 Zinc difluoride znf2  
388 FCN Cyanogen fluoride fcn  
389 ClCN chlorocyanogen clcn  
390 ICN Cyanogen iodide icn  
391 MgCl2 Magnesium dichloride mgcl2  
392 ZnCl2 Zinc dichloride zncl2  
393 CaF2 Calcium difluoride caf2  
394 BrNO Nitrosyl bromide brno  
395 INO Nitrosyl iodide ino  
396 CF2- Difluoromethylene anion cf2-  
397 CF2+ Difluoromethylene cation cf2+  
398 CCl2 dichloromethylene ccl2  
399 CCl2- dichloromethylene anion ccl2-  
400 CCl2+ dichloromethylene cation ccl2+  
401 SiCl2 Dichlorosilylene sicl2  
402 FOO Dioxygen monofluoride radical foo  
403 ClOO chloroperoxy radical cloo  
404 ClOO+ chloroperoxy cation cloo+  
405 OClO+ Chlorine dioxide cation oclo+  
406 ClS2 Sulfur chloride cls2  
407 NF2 Difluoroamino radical nf2  
408 NF2+ Difluoroamino cation nf2+  
409 F2O Difluorine monoxide f2o  
410 SF2+ sulfur difluoride cation sf2+  
411 Cl2O Dichlorine monoxide cl2o  
412 BrOCl Bromine hypochlorite brocl  
413 BrOBr Bromine oxide brobr  
414 I3- triiodide i3-  
415 HCCF+ fluoroacetylene cation hccf+  
416 HFCO formyl fluoride hfco  
417 COHCl Formyl chloride cohcl  
418 COHBr Formyl bromide cohbr  
419 BHF2 Difluoroborane bhf2  
420 BHCl2 Borane, dichloro- bhcl2  
421 HOClO Chlorous acid hoclo  
422 CH2FCl fluorochloromethane ch2fcl  
423 CH2FI fluoroiodomethane ch2fi  
424 CH2ClI chloroiodomethane ch2cli  
425 CH2BrI bromoiodomethane ch2bri  
426 CH2I2 Diiodomethane ch2i2  
427 CH2CHF+ fluoroethene cation ch2chf+  
428 C2H3Br vinyl bromide c2h3br  
429 C2H3I Vinyl iodide c2h3i  
430 CH3OCl methyl hypochlorite ch3ocl  
431 CH3SiFH2 fluoromethylsilane ch3sifh2  
432 C2H5I Ethyl iodide c2h5i  
433 XeF2 Xenon difluoride xef2  
434 C4+ Carbon tetramer cation c4+  
435 C2H3CCH 1-Buten-3-yne c2h3cch  
436 H2CCCCH2 Butatriene h2cccch2  
437 C4H6 Cyclobutene c822355  
438 C4H6 Methylenecyclopropane c6142730  
439 CH2CCHCH3 1,2-Butadiene butad12  
440 CH3CCCH3 2-Butyne c503173  
441 CH3CHCHCH3 2-Butene, (E)- bute2e  
442 CH3CHCHCH3 2-Butene, (Z)- bute2z  
443 B(CH3)3 trimethylborane bme3  
444 Al(CH3)3 trimethyl aluminum tma  
445 C(CH3)3 Tert-butyl radical tbutyl  
446 CH2CH(CH3)2 Isobutyl radical isobutyl  
447 CH3CHCH2CH3 2-Butyl radical butyl2  
448 SiH(CH3)3 trimethylsilane trimsi  
449 C2N2+ Cyanogen cation c2n2+  
450 P4 Phosphorus tetramer p4  
451 HCCCN Cyanoacetylene hcccn  
452 C3H7N Cyclopropylamine cpram  
453 C3H7N Azetidine azet  
454 CH3NHNHCH3 dimethyl hydrazine dmh  
455 As(CH3)3 trimethyl arsine tmas  
456 Li2O2 dilithium dioxide li2o2  
457 B2O2 Diboron dioxide b2o2  
458 CO3-- carbonate co3--  
459 NO3 Nitrogen trioxide no3  
460 SO3- Sulfur trioxide anion so3-  
461 SO3+ Sulfur trioxide cation so3+  
462 TeO3 Tellurium trioxide teo3  
463 HSO3 Hydroxysulfonyl radical hso3  
464 C2H2CO cyclopropenone c2h2co  
465 HCCCHO 2-propynal hcccho  
466 C2H2O2+ Ethanedial cation c2h2o2+  
467 H2CO3 Carbonic acid h2co3  
468 H2CS3 thiocarbonic acid h2cs3  
469 CH3ONO Methyl nitrite ch3ono  
470 H3BO3 Boric acid h3bo3  
471 C3H4O allenol c9000071  
472 C3H4O Cyclopropanone cpone  
473 C3H4O Methylketene c6004440  
474 NH2CONH2+ Urea cation urea+  
475 C2H4O2 1,3-dioxetane c2h4o2  
476 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
477 C2H5OO ethylperoxy radical c2h5oo  
478 C3H6S Thiirane, methyl- methiirane  
479 CH3OOCH3 dimethylperoxide dmp  
480 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
481 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
482 CH3COHCH3+ acetone, protonated acetoneh+  
483 CH3SCH2CH3 Ethane, (methylthio)- etsme  
484 Na2F2 Sodium Fluoride Dimer na2f2  
485 Na2Cl2 Disodium dichloride na2cl2  
486 C2F2 difluoroacetylene c2f2  
487 C2Cl2 dichloroacetylene c2cl2  
488 C2Cl2+ dichloroacetylene cation c2cl2+  
489 ClNO2 Nitryl chloride clno2  
490 BrONO Bromine nitrite brono  
491 N2F2 (Z)-Difluorodiazene n2f2_z  
492 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
493 COBr2 Carbonic dibromide cobr2  
494 BF3- Borane, trifluoro- anion bf3-  
495 AlF2Cl Aluminum chloride difluoride alclf2  
496 AlFCl2 Aluminum dichloride fluoride alcl2f  
497 AlCl3 Aluminum trichloride alcl3  
498 AlBr3 Aluminum Bromide albr3  
499 ClO3 Chlorine trioxide clo3  
500 ClO3- chlorate anion clo3-  
501 BrO3- Bromate anion bro3-  
502 CF3 Trifluoromethyl radical cf3  
503 CCl3 Trichloromethyl radical ccl3  
504 CCl3- Trichloromethyl anion ccl3-  
505 CCl3+ Trichloromethyl cation ccl3+  
506 SiCl3 trichlorosilyl radical sicl3  
507 SiCl3+ trichlorosilyl cation sicl3+  
508 FSSF Difluorodisulfane fssf  
509 S2F2 Thio-thionyl fluoride s2f2  
510 SOCl2 thionyl chloride socl2  
511 SeOCl2 selenium oxychloride seocl2  
512 NF3- Nitrogen trifluoride anion nf3-  
513 NF3+ Nitrogen trifluoride cation nf3+  
514 PF3 Phosphorus trifluoride pf3  
515 AsF3 Arsenic trifluoride asf3  
516 PCl3 Phosphorus trichloride pcl3  
517 SbF3 Antimony Trifluoride sbf3  
518 SbCl3 Antimony Trichloride sbcl3  
519 AsBr3 Arsenic tribromide asbr3  
520 NI3 Nitrogen triiodide ni3  
521 PI3 Phosphorus triiodide pi3  
522 ClSSCl Disulfur dichloride s2cl2  
523 BrF3 Bromine trifluoride brf3  
524 IF3 iodone trifluoride if3  
525 SiHCl3 Trichlorosilane sihcl3  
526 CHF2I difluoroiodomethane chf2i  
527 CHFClI fluorochloroiodomethane chfcli  
528 CHCl2I dichloroiodomethane chcl2i  
529 CHI3 Iodoform chi3  
530 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
531 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
532 C2H2Br2 1,1-dibromoethene c2h2br2  
533 CH2FCHO Fluoroacetaldehyde ch2fcho  
534 CH3COF Acetyl fluoride ch3cof  
535 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
536 CH2CFCH3 2-fluoropropene 2fpro  
537 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
538 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
539 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
540 C3H9O+ trimethyl oxonium cation c3h9o+  
541 C5H5- cylopentadienyl anion c5h5-  
542 C5H6 1,3-Cyclopentadiene c542927  
543 C5H6 3-Penten-1-yne, (E)- c2004695  
544 C5H6 3-Penten-1-yne, (Z)- c1574409  
545 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
546 C5H6 Cyclopropylacetylene c6746947  
547 C5H7 1,3-pentadienyl radical pdyl  
548 C5H7 cyclopentenyl radical cpyl  
549 C5H8 1,2-Butadiene, 3-methyl- c598254  
550 C5H8 1,2-Pentadiene c591957  
551 C5H8 1,3-Pentadiene, (E)- c2004708  
552 C5H8 1,4-Pentadiene c591935  
553 C5H8 2,3-Pentadiene c591968  
554 C5H8 Cyclobutane, methylene- c1120565  
555 CH3CCCH2CH3 2-Pentyne 2pentyne  
556 C5H10 1-Butene, 2-methyl- c563462  
557 C5H10 2-Butene, 2-methyl- c513359  
558 C5H10 2-Pentene, (E)- c646048  
559 C5H10 2-Pentene, (Z)- c627203  
560 C5H10 Cyclopentane c287923  
561 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
562 C5H11 2-Methylbut-2-yl radical c4348350  
563 C5H12 Propane, 2,2-dimethyl- neopentane  
564 N2O3 Dinitrogen trioxide n2o3  
565 C2H3N3 1H-1,2,4-Triazole c288880  
566 C4H5N (E)-2-Butenenitrile c627269  
567 C4H5N (Z)-2-Butenenitrile c1190767  
568 C4H5N 2H-pyrrole pyrrole2  
569 C4H5N 3H-pyrrole pyrrole3  
570 C4H5N Cyclopropanecarbonitrile c5500210  
571 CH2CHCH2CN Allylcyanide ch2chch2cn  
572 C4H9N Cyclobutylamine cbam  
573 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
574 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
575 C3O2+ Carbon suboxide cation c3o2+  
576 CaCO3 Calcium Carbonate caco3  
577 PO4--- phosphate po4---  
578 SO4-- sulfate so4--  
579 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
580 H2SO4 Sulfuric acid h2so4  
581 CH3C(O)OO acetyl peroxy radical ch3coo2  
582 CH3NO3 Methyl nitrate ch3no3  
583 C4H4O+ Furan cation furan+  
584 C3H4O2 propanedial propanedial  
585 C3H4O2 propenalol propenalol  
586 C2H4O3 trioxolane124 triox  
587 C4H6O cis-2-butenal butenal2c  
588 C4H6O Cyclobutanone cbutone  
589 C4H6O Furan, 2,3-dihydro- furan23h  
590 C4H6O Furan, 2,5-dihydro- furan25h  
591 CHOCHCHCH3 2-Butenal butenal2  
592 C4H6S Thiophene, 2,3-dihydro- thiop23h  
593 C4H6S Thiophene, 2,5-dihydro- thiop25h  
594 C2H6N2O Urea, methyl- c598505  
595 C3H6O2 1,3-Dioxolane dioxolane  
596 CH3SSSCH3 dimethyl trisulfide c2h6s3  
597 C4H8O Cyclobutanol c2919235  
598 C4H8O Furan, tetrahydro- thf  
599 C3H8O2 1,3-Propanediol c504632  
600 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
601 C3H8O2 Methane, dimethoxy- c109875  
602 C4H10O 2-Butanol, (.+/-.)- butanol2  
603 C4H10O Propane, 2-methoxy- c598538  
604 C4H10O+ 1-Butanol cation butanol1+  
605 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
606 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
607 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
608 FNO3 Fluorine nitrate fno3  
609 TiCl4 Titanium tetrachloride ticl4  
610 ClO4- perchlorate anion clo4-  
611 BF4- tetrafluoroboron anion bf4-  
612 ClFO3 Perchloryl fluoride clfo3  
613 SO2Cl2 Sulfuryl chloride so2cl2  
614 F3NO Nitrogen trifluoride oxide f3no  
615 F3PO Phosphoryl fluoride pf3o  
616 Cl3PO Phosphoryl chloride pcl3o  
617 SiF4 Silicon tetrafluoride sif4  
618 CCl4+ Carbon tetrachloride cation ccl4+  
619 SiCl4 Silane, tetrachloro- sicl4  
620 CF3I trifluoroiodomethane cf3i  
621 GeCl4 Germanium Tetrachloride gecl4  
622 CCl3I trichloroiodomethane ccl3i  
623 CFClBrI fluorochlorobromoiodomethane cfclbri  
624 CF2I2 difluorodiiodomethane cf2i2  
625 CCl2I2 dichlorodiiodomethane ccl2i2  
626 CBr3I tribromoiododmethane cbr3i  
627 CI4 tetraiodomethane ci4  
628 SiI4 silicon tetraiodide sii4  
629 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
630 HSO3F Fluorosulfonic acid hso3f  
631 CHClCCHCl 1,3-dichloroallene chclcchcl  
632 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
633 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
634 NH3BCl3 Amminetrichloroboron nh3bcl3  
635 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
636 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
637 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
638 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
639 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
640 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
641 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
642 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
643 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
644 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
645 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
646 C4H9F 1-fluorobutane butaf1  
647 CH3CHFCH2CH3 2-fluorobutane butaf2  
648 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
649 XeF4 Xenon tetrafluoride xef4  
650 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
651 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
652 C6H4 Benzyne benzyne  
653 C6H5 phenyl phenyl  
654 C6H6 2,4-Hexadiyne hexadiyne  
655 C6H6 3,4-Dimethylenecyclobutene cb34m  
656 C6H6+ Benzene cation c6h6+  
657 C6H8 (E)-hexa-1,3,5-triene c821078  
658 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
659 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
660 C6H8 1,3-Cyclohexadiene cyhexadiene13  
661 C6H8 1,4-Cyclohexadiene cyhexadiene14  
662 C6H8 3-Methylenecyclopentene c930267  
663 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
664 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
665 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
666 C6H10 1,3-Hexadiene, (E)- hexdi13e  
667 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
668 C6H10 1,4-Hexadiene, (E)- hexdi14t  
669 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
670 C6H10 1-Butyne, 3,3-dimethyl- c917920  
671 C6H10 1-Hexyne hexyne1  
672 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
673 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
674 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
675 C6H10 2-Hexyne c764352  
676 C6H10 Cyclopentene, 1-methyl- c693890  
677 C6H10 Cyclopentene, 3-methyl- c1120623  
678 C6H10 Cyclopentene, 4-methyl- c1759815  
679 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
680 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
681 C6H12 (E)-3-methylpent-2-ene c616126  
682 C6H12 (Z)-3-methylpent-2-ene c922623  
683 C6H12 2,3-dimethyl-but-2-ene tmeet  
684 C6H12 3-methylenepentane c760214  
685 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
686 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
687 C6H12 Ethylcyclobutane c4806615  
688 C4N2 2-Butynedinitrile c4n2  
689 C3H3N3 1,3,5-Triazine triazine135  
690 CH3N5 5-Aminotetrazole c4418615  
691 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
692 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
693 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
694 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
695 C5H5N E-2,4-pentadienenitrile bdcn  
696 B3N3H6 borazine borazine  
697 C6H6 Fulvene fulvene  
698 C4H6N2 1H-Imidazole, 2-methyl- c693981  
699 C5H7N (E)-2-Pentenenitrile c26294984  
700 C5H7N (E)-3-Pentenenitrile c16529661  
701 C5H7N (Z)-2-Pentenenitrile c25899507  
702 C5H7N Cyclobutanecarbonitrile c4426113  
703 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
704 C5H9N Butanenitrile, 2-methyl- c18936179  
705 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
706 C5H11N Cyclopentanamine cypentam  
707 C5H11N Piperidine piper  
708 C4H12N2 1,2-Butanediamine c4426486  
709 C4H12N2 2-Methyl-1,2-propanediamine c811938  
710 Li2CO3 Lithium Carbonate li2co3  
711 C2O4-- oxalate anion c2o4  
712 N2O4 Dinitrogen tetroxide n2o4  
713 C2H3NO3 Oxamic acid oxamic  
714 C4H4O2 2(5H)-Furanone furanone  
715 C4H4O2 2-Oxetanone, 4-methylene- c674828  
716 C2H4N2O2 Oxalamide oxalamide  
717 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
718 C3H4S3 1,3-Dithiolane-2-thione c822388  
719 C4H5NO 3-Methylisoxazole isox3m  
720 C4H5NO Isoxazole, 5-methyl- c5765446  
721 C4H5NS 4-Methylthiazole c693958  
722 C5H6S Thiophene, 2-methyl- c554143  
723 C5H6S Thiophene, 3-methyl- c616444  
724 C4H6O2 2,3-Butanedione c431038  
725 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
726 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
727 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
728 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
729 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
730 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
731 C4H6OS Vinyl sulfoxide c1115157  
732 CH6N4S Carbonothioic dihydrazide thiacarb  
733 C2H6N2O2 (E)-Azodioxymethane c37765154  
734 C2H6N2O2 Dimethylnitroamine c4164287  
735 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
736 C2H6O3S Sulfurous acid, dimethyl ester c616422  
737 C4H7NO 2-Pyrrolidinone c616455  
738 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
739 CH3CH(CH3)ONO Isopropyl nitrite c541424  
740 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
741 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
742 NH2CONHC2H5 Urea, ethyl- c625525  
743 C4H8O2 1,3-Dioxane dioxan13  
744 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
745 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
746 C4H8OS s-Ethyl thioacetate c625605  
747 C3H8O2S (Methylsulfonyl)ethane c594434  
748 C4H9NO Butanamide c541355  
749 C4H9NO Propanamide, 2-methyl- c563837  
750 C5H10O 2-Butanone, 3-methyl- c563804  
751 C5H10O Oxetane, 3,3-dimethyl- c6921353  
752 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
753 C5H10S 3-Ethylthio-1-propene c5296628  
754 C5H10S Cyclopentanethiol c1679078  
755 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
756 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
757 C4H10O2 1,1-Dimethoxyethane c534156  
758 C4H10S2 1,4-Butanedithiol budisl14  
759 C4H11NO Diethylhydroxylamine c3710847  
760 C5H12O 2-Butanol, 3-methyl- c598754  
761 C5H12O 2-Pentanol peol2  
762 C5H12O 3-Pentanol pentan3ol  
763 C5H12O Butane, 1-methoxy- meobu  
764 C5H12O Propane, 1-ethoxy- proet  
765 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
766 C5H12S 1-Butanethiol, 2-methyl- c1878188  
767 C5H12S 1-Butanethiol, 3-methyl- c541311  
768 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
769 C5H12S 2-Butanethiol, 2-methyl- c1679090  
770 C5H12S 2-Butanethiol, 3-methyl- c2084186  
771 C5H12S Butane, 1-(methylthio)- c628295  
772 C5H12S Ethyl propyl sulfide c4110503  
773 C5H12S Propane, 2-(ethylthio)- c5145993  
774 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
775 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
776 B2F4 Diboron tetrafluoride b2f4  
777 C2F4+ Tetrafluoroethylene cation c2f4+  
778 C2FCl3 fluorotrichloroethene c2fcl3  
779 AsF5 Arsenic pentafluoride asf5  
780 PCl5 Phosphorus pentachloride pcl5  
781 SbCl5 Antimony pentachloride sbcl5  
782 BrF5 bromine pentafluoride brf5  
783 ClF5 chlorinepentafluoride clf5  
784 IF5 pentafluoroiodine if5  
785 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
786 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
787 C4H8Cl2 Butane, 1,2-dichloro- c616217  
788 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
789 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
790 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
791 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
792 C5H11Cl Pentane, 1-chloro- pencl1  
793 C6H5CH2 benzyl radical benzyl  
794 C7H8 cycloheptatriene cht  
795 C7H8 Quadricyclane qucy  
796 C7H16 2-methylhexane 2mhex  
797 C7H16 3-methylhexane hex3m  
798 C6H7N 2-Methylpyridine mp  
799 N2O5 Dinitrogen pentoxide n2o5  
800 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
801 C6H5O phenoxy radical phenoxy  
802 C5H5NO 2(1H)-Pyridinone c72762006  
803 C5H5NO 2(3H)-Pyridinone c9000048  
804 C5H5NO 2(5H)-Pyridinone c9000037  
805 C5H5NO 3(2H)-Pyridinone c9000004  
806 C5H5NO 3(4H)-Pyridinone c9000026  
807 C5H5NO 3(6H)-Pyridinone c9000015  
808 C5H5NO 4(1H)-Pryidinone c9000060  
809 C5H5NO 4(3H)-Pryidinone c9000059  
810 C5H5NO 4-Pyridinol c626642  
811 C6H6O 2,4-Cyclohexadienone c24599573  
812 C6H5SH Benzenethiol phsh  
813 C4H8O2S Sulfolane sulfolane  
814 CH(C2H3)3 trivinyl methane tvm  
815 C6H12O hexanal c6h12o  
816 CF3COCl trifluoroacetyl chloride cf3cocl  
817 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
818 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
819 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
820 CCl3CHCl2 pentachloroethane ccl3chcl2  
821 C6H5F Fluorobenzene bzf  
822 C6H5CCH phenylacetylene phac  
823 C8H8 cyclooctatetraene cot  
824 CH3C6H4CH3 meta-xylene mxylene  
825 CH3C6H4CH3 paraxylene pxylene  
826 C4O4-- squarate dianion c4o4--  
827 S8 Octasulfur s8  
828 C4H4N2O2 Uracil uracil  
829 C6H12O2 Methyl pivalate c598981  
830 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
831 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
832 IF7 Iodine heptafluoride if7  
833 C6H4F2 metadifluorobenzene mdfb  
834 C8H7N Indole indole  
835 Fe(CO)5 Iron pentacarbonyl ipc  
836 Fe(C5H5)2 ferrocene fecp2  
837 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
838 C12H8 Acenaphthylene acenaph  
839 C14H10 Phenanthrene phenanthrene  
840 C18H12 Tetracene tetracene