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List of which calculations are completed at QCISD(T) /aug-cc-pVTZ

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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 H3+ hydrogen trimer cation 1A1'D3h
7 He Helium atom 1SKh
8 He Helium atom   
9 He+ Helium atom cation 2SKh
10 HeH+ Helium hydride cation 1ΣC∞v
11 He2+ helium diatomic cation 2ΣuD∞h
12 Li Lithium atom 2SKh
13 Li- Lithium atom anion 1SKh
14 Na Sodium atom 2SKh
15 LiH Lithium Hydride 1ΣC∞v
16 LiH- lithium hydride anion 2ΣC∞v
17 LiH+ lithium hydride cation 2ΣC∞v
18 NaH sodium hydride 1ΣC∞v
19 NaH- sodium hydride anion 2ΣC∞v
20 NaH+ sodium hydride cation 2ΣC∞v
21 CuH Copper monohydride 1ΣC∞v
22 Be Beryllium atom 1SKh
23 Be+ Beryllium atom cation 2SKh
24 Mg Magnesium atom 1SKh
25 Mg+ Magnesium atom cation 2SKh
26 BeH beryllium monohydride 2ΣC∞v
27 BeH- berylium monohydride anion 1ΣC∞v
28 BeH+ beryllium monohydride cation 1ΣC∞v
29 MgH magnesium monohydride 2ΣC∞v
30 MgH- magnesium monohydride anion 1ΣC∞v
31 MgH+ magnesium monohydride cation 1ΣC∞v
32 TiH Titanium monohydride 4ΦC∞v
33 ZnH+ Zinc, protonated   
34 BeH2 beryllium dihydride 1ΣgD∞h
35 BeH2+ Beryllium dihydride cation 2ΣC∞v
36 BeH2+ Beryllium dihydride cation 2ΣuD∞h
37 BeH2+ Beryllium dihydride cation   
38 MgH2 magnesium dihydride 1ΣgD∞h
39 B Boron atom 2PKh
40 B Boron atom 4PKh
41 B+ Boron atom cation 1SKh
42 Al Aluminum atom 2PKh
43 Al- Aluminum atom anion 3PKh
44 Al+ Aluminum atom cation 1SKh
45 Sc Scandium atom 2DKh
46 Sc+ Scandium cation 3DKh
47 Ga Gallium atom 2P 
48 Ga- Gallium atom anion 3POh
49 Ga+ Gallium atom cation 1S 
50 BH Boron monohydride 1ΣC∞v
51 BH Boron monohydride 3ΠC∞v
52 BH- boron monohydride anion 2ΠC∞v
53 BH- boron monohydride anion 4ΣC∞v
54 BH+ boron monohydride cation 2ΣC∞v
55 AlH- aluminum monohydride anion 2ΠC∞v
56 AlH+ aluminum monohydride cation 2ΣC∞v
57 ScH Scandium monohydride 1ΣC∞v
58 ScH+ Scandium monohydride cation 2ΣC∞v
59 GaH Gallium monohydride 1ΣC∞v
60 GaH+ Gallium monohydride cation 2ΣC∞v
61 BH2- boron dihydride anion 3B1C2v
62 BH2- boron dihydride anion 1A1C2v
63 BH2+ Boron dihydride cation 1ΣgD∞h
64 AlH2- aluminum dihydride anion 1A1C2v
65 AlH2+ aluminum dihydride cation 1ΣgD∞h
66 BH3 boron trihydride 1A1'D3h
67 BH3- boron trihydride anion 2A2"D3h
68 BH3+ boron trihydride cation 2E'D3h
69 BH3+ boron trihydride cation 2B2C2v
70 BH3+ boron trihydride cation  C2v
71 AlH3 aluminum trihydride 1A1'D3h
72 AlH3- aluminum trihydride anion  C3v
73 ScH3 Scandium trihydride 1A1'D3h
74 ScH3 Scandium trihydride 1A1C3v
75 GaH3 Gallium trihydride 1A1'D3h
76 BH4 borohydride 2B2C2v
77 BH4- borohydride anion 1A1Td
78 C Carbon atom 3P0Kh
79 C Carbon atom 3P1Kh
80 C- Carbon atom anion 2DKh
81 C+ Carbon atom cation 2PKh
82 Si Silicon atom 3PKh
83 Si Silicon atom 1SKh
84 Si- Silicon atom anion 4SKh
85 Si+ Silicon atom cation 2PKh
86 Ge Germanium atom 3PKh
87 Ge- Germanium anion 4SKh
88 Ge+ Germanium cation 2PKh
89 CH Methylidyne 2Π1/2C∞v
90 CH Methylidyne 4Σ-C∞v
91 CH- methylidyne anion 3ΣC∞v
92 CH+ Methylidyne cation 1ΣC∞v
93 SiH Silylidyne 2ΠC∞v
94 SiH- silicon monohydride anion 3ΣC∞v
95 SiH+ silicon monohydride cation 1ΣC∞v
96 GeH germylidene 2ΠC∞v
97 GeH+ Germaniun monohyrdide cation 1ΣC∞v
98 CH2 Methylene 3B1C2v
99 CH2 Methylene 3ΣGD∞h
100 CH2 Methylene 1A1C2v
101 CH2- methylene anion 2B1C2v
102 CH2+ methylene cation 2A1C2v
103 CH2+ methylene cation 2ΠD∞h
104 SiH2 silicon dihydride 3B1C2v
105 SiH2- silicon dihydride anion 2B1C2v
106 SiH2+ silicon dihydride cation 2A1C2v
107 GeH2 germylene 1A1C2v
108 GeH2- germylene anion 2B1C2v
109 CH3 Methyl radical 2A1D3h
110 CH3- methyl anion 1A1C3v
111 CH3+ methyl cation 1A1'D3h
112 SiH3 Silyl radical 2A1C3v
113 SiH3- Silyl anion 1A1C3v
114 SiH3+ Silyl cation 1A1'D3h
115 GeH3 Germyl radical 2A1C3v
116 GeH3+ germyl cation 1A1'D3h
117 CD4 methane-d4 1A1Td
118 CH2D2 methane-d2 1A1C2v
119 CH3D methane-d 1A1C3v
120 CH4 Methane 1A1Td
121 CH4- Methane anion 2A1Td
122 CH4- Methane anion 2A1C3v
123 CH4+ Methane cation 2B1C2v
124 CH4+ Methane cation 2T2Td
125 CH4+ Methane cation 2B2D2d
126 CHD3 methane-d3 1A1C3v
127 SiH2D2 silane-d2   
128 SiH4 Silane 1A1Td
129 GeH4 Germane 1A1Td
130 SiH5+ Silane, protonated   
131 N Nitrogen atom 4SKh
132 N Nitrogen atom 2DKh
133 N+ Nitrogen atom cation 3PKh
134 P Phosphorus atom 4SKh
135 V Vanadium atom 4FKh
136 V+ Vanadium atom cation 5DKh
137 As Arsenic atomic 4SKh
138 As- Arsenic anion 3PKh
139 As+ Arsenic cation 3PKh
140 NH Imidogen 1Σ+C∞v
141 NH- Imidogen anion 2ΠC∞v
142 NH+ imidogen cation 2ΠC∞v
143 PH phosphorus monohydride 3Σ-C∞v
144 PH phosphorus monohydride 1ΔC∞v
145 PH- phosphorus monohydride anion 2ΠC∞v
146 PH+ phosphorus monohydride cation 2ΠC∞v
147 AsH Arsenic monohydride 3ΣC∞v
148 AsH Arsenic monohydride 1ΣC∞v
149 AsH+ Arsenic monohydride cation 2ΠC∞v
150 NH2 Amino radical 2B1C2v
151 NH2- amino anion 1A1C2v
152 NH2+ Amino cation 3B1C2v
153 NH2+ Amino cation 1A1C2v
154 PH2- Phosphino anion 1A1C2v
155 PH2+ Phosphino cation 1A1C2v
156 AsH2+ Arsenic dihydride cation 1A1C2v
157 NH3 Ammonia 1A1C3v
158 NH3- Ammonia anion 2A1C3v
159 NH3+ ammonia cation 2A2"D3h
160 PH3 Phosphine 1A1C3v
161 PH3+ Phosphine cation 2A1C3v
162 AsH3 Arsine 1A1C3v
163 AsH3+ Arsine cation 2A1C3v
164 AsH4+ Arsonium   
165 NH4 Ammonium radical   
166 NH4+ ammonium cation 1A1Td
167 PH4 Phosphoranyl radical   
168 PH4+ phosphonium cation   
169 O Oxygen atom 3SKh
170 O+ Oxygen atom cation 4SKh
171 S Sulfur atom 3PKh
172 S Sulfur atom   
173 S- Sulfur atom anion 2PKh
174 S+ Sulfur atom cation 4SKh
175 Se Selenium atom 3PKh
176 Se- Selenium atom anion 2PKh
177 Se+ Selenium atom cation 4SKh
178 OH Hydroxyl radical 2ΠC∞v
179 OH- hydroxide anion 1ΣC∞v
180 OH+ hydoxyl cation 3ΣC∞v
181 OH+ hydoxyl cation 1ΣC∞v
182 HS Mercapto radical 2ΠC∞v
183 HS- mercapto anion 1ΣC∞v
184 HS+ sulfur monohydride cation 3ΣC∞v
185 CrH+ Chromium hydride cation 5ΣC∞v
186 HSe Selenium monohydride 2ΠC∞v
187 HSe- selenium monohydride anion 1ΣC∞v
188 HSe+ selenium monohydride cation 3ΣC∞v
189 HSe+ selenium monohydride cation 1ΣC∞v
190 H2O Water 1A1C2v
191 H2O- water anion 2A1C2v
192 H2O- water anion 2A'Cs
193 H2O+ water cation 2B1C2v
194 HDO Water-d1 1A1C2v
195 H2S Hydrogen sulfide 1A1C2v
196 H2S- Hydrogen sulfide anion 2A'Cs
197 H2S+ Hydrogen sulfide cation 2B1C2v
198 H2Se Hydrogen selenide 1A1C2v
199 H2Se+ Hydrogen selenide cation 2B1C2v
200 H3O+ hydronium cation 1A1C3v
201 H3S+ Sulfonium cation 1A1C3v
202 H3Se+ Hydrogen Selenide, protonated 1A1C3v
203 F Fluorine atom 2PKh
204 F- Fluorine atom anion 1SKh
205 F+ Fluorine atom cation 3SKh
206 F+ Fluorine atom cation 1DKh
207 Cl Chlorine atom 2PKh
208 Cl- Chlorine atom anion 1SKh
209 Cl+ Chlorine atom cation 3PKh
210 Cl+ Chlorine atom cation 1DKh
211 Br Bromine atom 2PKh
212 Br- Bromine atom anion 1SKh
213 Br+ Bromine atom cation 3PKh
214 HF Hydrogen fluoride 1ΣC∞v
215 HF- hydrogen fluoride anion 2ΣC∞v
216 HF+ hydrogen fluoride cation 2ΠC∞v
217 HCl Hydrogen chloride 1ΣC∞v
218 HCl- hydrogen chloride anion 2ΣC∞v
219 HCl+ hydrogen chloride cation 2ΠC∞v
220 HBr hydrogen bromide 1ΣC∞v
221 HBr- hydrogen bromide anion 2ΣC∞v
222 HBr+ hydrogen bromide cation 2ΠC∞v
223 H2Cl+ dihydrogen monochloride cation 1A1C2v
224 H2Br+ protonated hydrogen bromide 2A1C2v
225 Ne Neon atom 1SKh
226 Ne Neon atom   
227 Ne+ Neon atom cation 2PKh
228 Ar Argon atom 1SKh
229 Kr Krypton atom 1SKh
230 Kr+ Krypton cation 2PKh
231 HeLi+ Helium Lithium cation   
232 NeH neon hydrogen 2ΣC∞v
233 NeH+ neon hydrogen cation 1ΣC∞v
234 ArH+ Argon hydride cation 1ΣC∞v
235 KrH+ Protonated Krypton 1ΣC∞v
236 H2Ar H2 Ar dimer 1ΣC∞v
237 Li2 Lithium diatomic 1ΣgD∞v
238 Li2- lithium diatomic anion 2ΣuD∞h
239 NaLi lithium sodium 1ΣC∞v
240 NaLi- lithium sodium anion 2ΣC∞v
241 NaLi+ lithium sodium cation 2ΣC∞v
242 Na2 Sodium diatomic 1ΣgD∞h
243 Na2- sodium diatomic anion 2ΣuD∞h
244 Na2+ sodium diatomic cation 2ΣgD∞h
245 LiBe Lithium Beryllium 2ΣC∞v
246 LiMg Lithium magnesium 2ΣC∞v
247 NaBe Sodium Beryllium 2ΣC∞v
248 NaMg Sodium Magnesium 2ΣC∞v
249 Be2 Beryllium diatomic 1ΣgD∞h
250 Be2 Beryllium diatomic 3ΠgD∞h
251 Be2- Beryllium diatomic anion 2ΠuD∞h
252 Be2+ Beryllium diatomic cation 2ΣuD∞h
253 BeMg Beryllium Magnesium 1ΣC∞v
254 Mg2 Magnesium diatomic 1ΣgD∞h
255 Mg2- magnesium diatomic anion 2ΠUD∞h
256 Mg2+ magnesium diatomic cation 2ΣuD∞h
257 LiB Lithium boride 3ΠC∞v
258 LiAl Lithium Aluminum   
259 NaAl Sodium aluminum 1ΣC∞v
260 BeB Beryllium monoboride 2ΠC∞v
261 B2 Boron diatomic 3ΣgD∞h
262 B2 Boron diatomic 1ΣgD∞h
263 B2 Boron diatomic 5ΣuD∞h
264 B2- Boron diatomic anion 4ΣgD∞h
265 B2+ Boron diatomic cation 2ΠD∞h
266 BAl Boron Aluminum 3ΣC∞v
267 Al2 Aluminum diatomic 1ΣgD∞h
268 Al2- aluminum diatomic anion 4ΣgD∞h
269 Al2+ aluminum diatomic cation 2ΣgD∞h
270 BGa Boron Gallium 3ΣC∞v
271 AlGa Aluminum Gallium 3ΣC∞v
272 AlGa Aluminum Gallium 1ΣC∞v
273 Ga2 Gallium diatomic 3Piu 
274 HBBH Diborane(2) 3ΣGD∞h
275 LiBH4 Lithium borohydride 1A1C3v
276 B2H4 Diborane(4) D2d 1A1D2d
277 HBHHBH Diborane(4) C2V 1A1C2v
278 B2H6 Diborane 1AgD2h
279 B2H6+ Diborane cation   
280 Al2H6 dialane 1AGD2h
281 Ga2H6 digallane 1AGD2h
282 LiC Lithium Carbide 4ΣC∞v
283 BeC Beryllium Carbide 3Σ-C∞v
284 BeC Beryllium Carbide   
285 BC boron monocarbide 4Σ-C∞v
286 BC boron monocarbide 2ΠC∞v
287 BC- boron monocarbide anion 3ΠuC∞v
288 BC- boron monocarbide anion 1Σg+C∞v
289 BC+ boron monocarbide cation 1ΣC∞v
290 AlC Aluminum carbide 4ΣC∞v
291 BSi Boron silicide 4ΣC∞v
292 BSi Boron silicide 2ΣC∞v
293 C2 Carbon diatomic 1Σg+D∞h
294 C2 Carbon diatomic 3ΠuD∞h
295 C2- carbon diatomic anion 2ΣgD∞h
296 C2+ carbon diatomic cation 4ΣgD∞h
297 C2+ carbon diatomic cation 2ΠD∞h
298 SiC silicon monocarbide 3ΣC∞v
299 SiC silicon monocarbide 1ΣC∞v
300 SiC- silicon monocarbide anion 2ΣgC∞v
301 Si2 Silicon diatomic 1ΣgD∞h
302 Si2- silcon diatomic anion 2ΣgD∞h
303 Si2+ silcon diatomic cation 2ΠD∞h
304 GeC Germanium monocarbide 1ΣC∞v
305 GeC Germanium monocarbide   
306 SiGe Silicon Germanium   
307 Ge2 Germanium diatomic 3ΣgD∞h
308 C2H Ethynyl radical 2ΣC∞v
309 C2H- Ethynyl anion 1ΣC∞v
310 C2H+ Ethynyl cation 3ΠC∞v
311 C2H+ Ethynyl cation 1ΣC∞v
312 C2H2 Acetylene 1ΣgD∞h
313 C2H2+ acetylene cation 2ΠuD∞h
314 C2H2+ acetylene cation   
315 CCH2 vinylidene 3B2C2v
316 H2CC- vinylidene anion   
317 HCCH- acetylene anion   
318 HCCH- acetylene anion   
319 Si2H2 disilyne   
320 Si2H2 disilyne   
321 Si2H2 disilyne   
322 Si2H2 disilyne   
323 CH3Li methyl lithium 1A1C3v
324 CH2BH methyleneborane 1A1C2v
325 C2H3 vinyl 2A'Cs
326 C2H3- vinyl anion 1A'Cs
327 C2H3+ vinyl cation 1A1C2V bridging H
328 C2H3+ vinyl cation 1A1C2V HCCH2
329 C2H4 Ethylene 1AgD2h
330 C2H4- Ethylene anion 2AgC2h
331 C2H4+ Ethylene cation 2B3uD2h
332 C2H4+ Ethylene cation 2B3D2
333 CH3CH methylmethylene 3A"Cs
334 Si2H4 Disilene   
335 Si2H4 Disilene   
336 Si2H4 Disilene   
337 CH3BH2 methylborane 1A'Cs
338 C2H5 Ethyl radical 2A'Cs
339 C2H5- Ethyl anion 1A'Cs
340 C2H6 Ethane 1A1gD3d
341 C2H6 Ethane 1A1'D3h
342 C2H6+ ethane cation 2BgC2h
343 Si2H6 disilane 1EuD3d
344 C2H7+ Ethane, protonated 1AC2
345 LiN Lithium Nitride 3ΣC∞v
346 LiN Lithium Nitride 1ΣC∞v
347 LiP Lithium monophosphide   
348 LiP Lithium monophosphide   
349 BeN Beryllium mononitride 4ΣC∞v
350 BeN Beryllium mononitride 2ΠC∞v
351 BeN- Beryllium mononitride anion 1ΣC∞v
352 BeN+ Beryllium mononitride cation 3ΣC∞v
353 BeN+ Beryllium mononitride cation 1ΣC∞v
354 MgN Magnesium Nitride   
355 MgN Magnesium Nitride   
356 BN- boron nitride anion 2ΣC∞v
357 AlN- aluminum mononitride anion 2ΣC∞v
358 AlN+ aluminum mononitride cation 2ΠC∞v
359 BP Boron monophosphide 3ΠC∞v
360 BP Boron monophosphide 1ΣC∞v
361 AlP Aluminum monophosphide 3ΣC∞v
362 AlP Aluminum monophosphide 3ΠC∞v
363 AlP Aluminum monophosphide 1ΣC∞v
364 GaN Gallium mononitride 3ΠC∞v
365 GaN Gallium mononitride 1ΣC∞v
366 GaP Gallium monophosphide 3ΣC∞v
367 GaP Gallium monophosphide 1ΣC∞v
368 GaAs Gallium arsenide 3Π 
369 GaAs Gallium arsenide 1Σ 
370 BN boron nitride 3ΠC∞v
371 BN boron nitride 1ΣC∞v
372 BN+ boron nitride cation 2ΠC∞v
373 AlN Aluminum nitride 1ΣC∞v
374 CN Cyano radical 2ΣC∞v
375 CN- cyanide anion 1ΣC∞v
376 CN+ Cyano cation 1ΣC∞v
377 CP- carbon monophosphide anion 1ΣC∞v
378 CP+ carbon monophosphide cation 1ΣC∞v
379 SiN- silicon mononitride anion 1ΣC∞v
380 SiN+ silicon mononitride cation 3ΠC∞v
381 SiP Silicon monophosphide 2ΠC∞v
382 SiP- Silicon monophosphide anion 1ΣC∞v
383 SiP+ Silicon monophosphide cation 3ΣC∞v
384 SiP+ Silicon monophosphide cation 1ΣC∞v
385 N2 Nitrogen diatomic 1ΣgD∞h
386 N2 Nitrogen diatomic   
387 N2- nitrogen diatomic anion 2ΠgD∞h
388 N2+ diatomic nitrogen cation 2ΣgD∞h
389 PN Phosphorus mononitride 1ΣC∞v
390 PN- phosphorus nitride anion 2ΠC∞v
391 PN+ phosphorus nitride cation 2ΠC∞v
392 P2 Phosphorus diatomic 1ΣgD∞h
393 P2- phosphorus diatomic anion 2ΠgD∞h
394 P2+ phosphorus diatomic cation 2ΠUD∞h
395 AsN Arsenic mononitride 1ΣC∞v
396 AsP Arsenic monophosphide 1ΣC∞v
397 HCN Hydrogen cyanide 1ΣC∞v
398 HCN- Hydrogen cyanide anion 2A'Cs
399 HCN+ hydrogen cyanide cation 2ΠC∞v
400 HNC+ hydrogen isocyanide cation   
401 HCP+ Phosphaethyne cation   
402 NNH+ Dinitrogen monohydride cation 1ΣC∞v
403 LiNH2 lithium amide   
404 HBNH Boranimine 1ΣC∞v
405 CNH2 Aminomethylidyne radical 2B2C2v
406 H2CN Dihydrogen cyanide radical 2B2C2v
407 H2CN+ hydrocyanonium cation 1A1C2v
408 HCNH methyleneazane 2A'CS cis
409 HCNH methyleneazane 2A'CS trans
410 H2NN Isodiazene   
411 N2H2 (E)-diazene 1AgC2h
412 N2H2 (Z)-Diazene 1A1C2v
413 N2H2+ trans-diazene cation 2AGC2h
414 CH2NH Methanimine 1A'Cs
415 CH2NH+ Methanimine cation   
416 CHNH2 aminomethylene   
417 CHNH2+ Aminocarbene cation   
418 CH2PH Phosphaethene 1A'Cs
419 BH2NH2 Boranamine   
420 CH2NH2+ methyleneamine cation 1A1C2v
421 N2H4 Hydrazine 1AC2
422 N2H4+ hydrazine cation 2AGC2h
423 CH3NH2 methyl amine 1A'Cs
424 CH3NH2+ methyl amine cation 2A'Cs
425 SiH3NH2 Silane, amino   
426 N2H5+ protonated hydrazine 1A'Cs
427 BH3PH3 borane phosphine   
428 BH3NH3 borane ammonia 1A1C3v
429 CH3NH3 methyl ammonium radical 2A1C3v
430 CH3NH3+ protonated methylamine 1A1C3v
431 CH3PH3+ methyl phosphine, protonated 1A1C3v
432 NH3NH3 Ammonia Dimer 1AgC2h
433 NH3NH3 Ammonia Dimer 1A'Cs
434 N2H7+ ammonia ammonium dimer   
435 LiO lithium oxide 2ΣC∞v
436 LiO- lithium oxide anion 3ΣC∞v
437 LiO+ lithium oxide cation 3ΣC∞v
438 LiO+ lithium oxide cation 1ΣC∞v
439 LiS Lithium monosulfide 2ΠC∞v
440 LiS+ Lithium sulfide cation 3ΣC∞v
441 NaO sodium monoxide 2ΣC∞v
442 NaS Sodium sulfide 2ΠC∞v
443 LiSe Lithium monoselenide   
444 BeO beryllium oxide 1ΣC∞v
445 BeO- Beryllium monoxide anion 2ΣC∞v
446 BeO+ Beryllium monoxide cation 2ΠC∞v
447 MgO+ magnesium oxide cation 2ΠC∞v
448 MgS- magnesium sulfide anion 2ΣC∞v
449 MgS+ magnesium sulfide cation 2ΠC∞v
450 BeS- Beryllium monosulfide anion 2ΣC∞v
451 BeS+ Beryllium monosulfide cation 2ΠC∞v
452 BO boron monoxide 2ΣC∞v
453 BO- boron monoxide anion 1ΣC∞v
454 AlO- Aluminum monoxide anion 1ΣC∞v
455 AlO+ aluminum monoxide cation 1ΣC∞v
456 BS- boron monosulfide anion 1ΣC∞v
457 BS+ boron monosulfide cation 1ΣC∞v
458 AlS- aluminum monosulfide anion 1ΣC∞v
459 AlS+ aluminum monosulfide cation 1ΣC∞v
460 ScO Scandium monoxide 2ΣC∞v
461 GaO Gallium monoxide 2ΣC∞v
462 GaS Gallium monosulfide   
463 BO+ boron monoxide cation 1ΣC∞v
464 CO Carbon monoxide 1ΣC∞v
465 CO Carbon monoxide 3ΠC∞v
466 CO- carbon monoxide anion 2ΠC∞v
467 CO+ carbon monoxide cation 2ΣC∞v
468 CS- carbon monosulfide anion 2ΠC∞v
469 CS+ carbon monosulfide cation 2ΣC∞v
470 SiO Silicon monoxide 1ΣC∞v
471 SiO- silicon monoxide anion 2ΠC∞v
472 SiO+ silicon monoxide cation 2ΣC∞v
473 SiS silicon monosulfide 1ΣC∞v
474 SiS- silicon monosulfide anion 2ΠC∞v
475 SiS+ silicon monosulfide cation 2ΣC∞v
476 TiO Titanium monoxide 3ΔC∞v
477 CSe Carbon monoselenide 1ΣC∞v
478 CSe- Carbon monoselenide anion 2ΠC∞v
479 GeO Germanium monoxide 1ΣC∞v
480 GeO+ Germanium monoxide cation 2ΣC∞v
481 GeS Germanium monosulfide 1ΣC∞v
482 SiSe Silicon Monoselenide   
483 SiSe+ Silicon Monoselenide cation   
484 GeSe Germanium monoselenide   
485 NO Nitric oxide 2ΠC∞v
486 NO- nitric oxide anion 3ΣC∞v
487 NO- nitric oxide anion 1ΔC∞v
488 NO+ nitric oxide cation 1ΣC∞v
489 NS Mononitrogen monosulfide 2ΠC∞v
490 NS- nitrogen sulfide anion 3ΣC∞v
491 NS- nitrogen sulfide anion 1ΣC∞v
492 NS+ nitrogen sulfide cation 1ΣC∞v
493 PO Phosphorus monoxide 2ΠC∞v
494 PO- phosphorus monoxide anion 3ΣC∞v
495 PO+ phosphorus monoxide cation 1ΣC∞v
496 PS phosphorus sulfide 2ΣC∞v
497 PS- phosphorus monosulfide anion 3ΣC∞v
498 PS- phosphorus monosulfide anion 1ΣC∞v
499 PS+ phosphorus monosulfide cation 1ΣC∞v
500 VO Vanadium monoxide 4Σ- 
501 NSe Nitrogen monoselenide 2ΠC∞v
502 AsS Arsenic monosulfide 2ΠC∞v
503 PSe Phosphorus monoselenide 2ΠC∞v
504 AsSe Arsenic monoselenide 2ΠC∞v
505 O2 Oxygen diatomic 3ΣgD∞h
506 O2 Oxygen diatomic 1ΔgD∞h
507 O2- oxygen diatomic anion 2ΠD∞h
508 O2-- dioxygen dianion   
509 O2+ diatomic oxygen cation 2ΠgD∞h
510 SO Sulfur monoxide 3ΣC∞v
511 SO Sulfur monoxide 1ΣC∞v
512 SO- sulfur monoxide anion 2ΠC∞v
513 SO+ sulfur monoxide cation 2ΠC∞v
514 S2 Sulfur diatomic 3ΣgD∞h
515 S2 Sulfur diatomic 1ΣD∞h
516 S2- sulfur diatomic anion 2ΠD∞h
517 S2+ sulfur diatomic cation 2ΠD∞h
518 SeO Selenium monoxide 3ΣC∞v
519 SeO Selenium monoxide 1?C∞v
520 SeO- selenium monoxide anion 2ΠC∞v
521 SeO+ selenium monoxide cation 2ΠC∞v
522 SeS- selenium monosulfide anion 2ΠC∞v
523 SeS+ selenium monosulfide cation 2ΠC∞v
524 Se2 Selenium diatomic 3ΣgD∞h
525 Se2 Selenium diatomic 1Σg+D∞h
526 LiOH lithium hydroxide 1ΣC∞v
527 BeOH beryllium monohydroxide 2A'Cs
528 BeOH beryllium monohydroxide 2ΣC∞v
529 HBO Boron hydride oxide 1ΣC∞v
530 HBS hydrogen boron sulfide 1ΣC∞v
531 COH Hydroxymethylidyne   
532 COH+ Carbon Monoxide, protonated 1ΣC∞v
533 HCO Formyl radical 2A'Cs
534 HCO- formyl anion 1A'Cs
535 HCO+ Formyl cation 1ΣC∞v
536 HCS- Thioformyl anion 1A'Cs
537 HCS+ Thioformyl cation 1ΣC∞v
538 HNO Nitrosyl hydride 1A'Cs
539 HNO- Nitrosyl hydride anion 2A"Cs
540 HNO+ Nitrosyl hydride cation 2A'Cs
541 NOH Hydroxyimidogen 3A"Cs
542 NOH+ O-protonated nitric oxide 2A'Cs
543 HO2 Hydroperoxy radical 2A"Cs
544 HO2- Hydroperoxy anion 1A'Cs
545 HO2+ Hydroperoxy cation 3A"Cs
546 HO2+ Hydroperoxy cation 1A'Cs
547 HSO+ Sulfur Monoxide, S-protonated   
548 SOH Sulfur Hydroxide   
549 SOH+ Sulfur Monoxide, protonated   
550 HS2 Thiosulfeno radical 2A"Cs
551 H2CO Formaldehyde 1A1C2v
552 H2CO- formaldehyde anion 2A'Cs
553 H2CO- formaldehyde anion   
554 H2CO+ formaldehyde cation 2B2C2v
555 HOCH hydroxycarbene 1A'CS trans
556 HOCH hydroxycarbene 1A'CS cis
557 H2CS Thioformaldehyde 1A1C2v
558 H2CS- thioformaldehyde anion   
559 H2CS- thioformaldehyde anion   
560 H2CS+ thioformaldehyde cation 2B2C2v
561 H2CSe Selenoformaldehyde   
562 H2NO nitroxide 2B1C2v
563 H2NO nitroxide 2A'Cs
564 H2O2 Hydrogen peroxide 1AC2
565 H2O2 Hydrogen peroxide 1AgC2h
566 H2O2+ Hydrogen peroxide cation 2A1C2v
567 H2OO water oxide   
568 HOSH hydrogen thioperoxide   
569 H2S2 Disulfane 1AC2
570 H2S2+ hydrogen disulfide cation 2BgC2h
571 H2Se2 hydrogen diselenide   
572 CH2OH Hydroxymethyl radical 2AC1
573 CH2OH+ hydroxymethyl cation 1A'Cs
574 CH3O- methoxy anion 1A1C3v
575 CH3O+ Methoxy cation 3A1C3v
576 H2CSH+ Thioformaldehyde, protonated 1A'Cs
577 NH2OH hydroxylamine 1A'Cs
578 NH2OH+ Hydroxylamine cation   
579 NH3O Ammonia Oxide 1A1C3v
580 H2POH Phosphinous acid 1A1'CS trans
581 H2POH Phosphinous acid 1A1'CS cis
582 H3PO Phosphine oxide 1A1C3v
583 NH2SH Thiohydroxylamine   
584 NH2SH Thiohydroxylamine   
585 NH3S sulfidoazane   
586 CH3OH Methyl alcohol 1A'Cs
587 CH3OH- Methyl alcohol anion 2A'Cs
588 CH3OH- Methyl alcohol anion 2A'CS eclipsed
589 CH3OH+ Methyl alcohol cation 2A"Cs
590 CH3OH+ Methyl alcohol cation 2AC1
591 CH3SH Methanethiol 1A'Cs
592 CH3SH+ Methanethiol cation 2A"Cs
593 SiH3OH silanol   
594 NH2OH2+ protonated hydroxylamine   
595 NH3OH+ N-protonated hydroxylamine   
596 H2OH2O water dimer 1A'Cs
597 CH3OH2+ Methanol, protonated 1A'Cs
598 CH3SH2+ protonated methylsulfide 1A'Cs
599 H5O2+ Dihydroxonium ion 1AC2
600 LiF lithium fluoride 1ΣC∞v
601 LiCl lithium chloride 1ΣC∞v
602 LiCl- lithium chloride anion 2ΣC∞v
603 LiCl+ lithium chloride cation 2ΠC∞v
604 NaF sodium fluoride 1ΣC∞v
605 NaF+ sodium fluoride cation 2ΣC∞v
606 NaCl Sodium Chloride 1ΣC∞v
607 NaCl- sodium chloride anion 2ΣC∞v
608 NaCl+ sodium chloride cation 2ΠC∞v
609 LiBr Lithium Bromide 1ΣC∞v
610 LiBr- lithium bromide anion 2ΣC∞v
611 LiBr+ lithium bromide cation 2ΠC∞v
612 NaBr- sodium bromide anion 2ΣC∞v
613 NaBr+ sodium bromide cation 2ΠC∞v
614 LiF- lithium fluoride anion 2ΣC∞v
615 LiF+ lithium fluoride cation 2ΠC∞v
616 BeF- Beryllium monofluoride anion 1ΣC∞v
617 BeF+ Beryllium monofluoride cation 1ΣC∞v
618 MgF- magnesium fluoride anion 1ΣC∞v
619 MgF+ magnesium fluoride cation 1ΣC∞v
620 MgCl- magnesium monochloride anion 1ΣC∞v
621 MgCl+ magnesium monochloride cation 1ΣC∞v
622 TiCl Titanium Monochloride 4ΣC∞v
623 ZnF Zinc monofluoride 2ΣC∞v
624 BeCl- beryllium monochloride anion 1ΣC∞v
625 BeCl+ beryllium monochloride cation 1ΣC∞v
626 BF Boron monofluoride 1ΣC∞v
627 BF- Boron monofluoride anion 2ΠC∞v
628 BF+ Boron monofluoride cation 2ΣC∞v
629 AlF Aluminum monofluoride 1Σ+C∞v
630 AlF- Aluminum monofluoride anion 2ΠC∞v
631 AlF+ Aluminum monofluoride cation 2ΣC∞v
632 BCl- boron monochloride anion 2ΠC∞v
633 BCl+ boron monochloride cation 2ΣC∞v
634 AlCl Aluminum monochloride 1ΣC∞v
635 AlCl- aluminum monochloride anion 2ΠC∞v
636 AlCl+ aluminum monochloride cation 2ΣC∞v
637 ScF Scandium monofluoride 1ΣC∞v
638 BBr Boron monobromide 1ΣC∞v
639 GaF Gallium monofluoride 1ΣC∞v
640 GaF+ Gallium monofluoride cation 2ΣC∞v
641 AlBr Aluminum monobromide   
642 GaCl Gallium monochloride 1ΣGC∞v
643 GaCl+ Gallium monochloride cation 2ΣC∞v
644 GaBr Gallium monobromide   
645 CF Fluoromethylidyne 2ΠC∞v
646 CF- carbon monofluoride anion 1ΣC∞v
647 CF+ carbon monofluoride cation 1ΣC∞v
648 CCl- carbon monochloride anion 3ΣC∞v
649 CCl+ carbon monochloride cation 1ΣC∞v
650 SiF silicon monofluoride 2ΠC∞v
651 SiF- silicon monofluoride anion 3ΣC∞v
652 SiF+ silicon monofluoride cation 1ΣC∞v
653 SiCl Clorosilylidyne 2ΠC∞v
654 SiCl- silicon monochloride anion 3ΣC∞v
655 SiCl+ silicon monochloride cation 1ΣC∞v
656 CBr Carbon monobromide 2ΠC∞v
657 GeF Germanium monofluoride 2ΠC∞v
658 GeF+ Germanium monofluoride cation 1ΣC∞v
659 GeCl Germanium monochloride 2ΠC∞v
660 GeCl+ Germanium monochloride cation   
661 SiBr Silicon monobromide 2ΠC∞v
662 SiBr+ Silicon monobromide cation   
663 NF nitrogen fluoride 1ΣC∞v
664 NF- nitrogen monofluorine anion 2ΠC∞v
665 NF+ nitrogen monofluoirde cation 2ΠC∞v
666 NCl nitrogen monochloride 3ΣC∞v
667 NCl nitrogen monochloride 1ΣC∞v
668 NCl- nitrogen monochloride anion 2ΠC∞v
669 NCl+ nitrogen monochloride cation 2ΠC∞v
670 PF phosphorus monofluoride 1ΔC∞v
671 PF- phosphorus monofluoride anion 2ΠC∞v
672 PF+ phosphorus monofluoride cation 2ΠC∞v
673 PCl phosphorus chloride 1ΣC∞v
674 PCl- phosphorus monochloride anion 2ΠC∞v
675 PCl+ phosphorus monochloride cation 2ΠC∞v
676 AsF Arsenic monofluoride 3ΣC∞v
677 AsF Arsenic monofluoride 1ΔC∞v
678 NBr nitrogen monobromide 3Σ-C∞v
679 AsCl Arsenic monochloride 3ΣC∞v
680 PBr Phosphorus monobromide   
681 FO Oxygen monofluoride 2ΠC∞v
682 FO- flourine oxide anion 1ΣC∞v
683 FO+ fluorine monoxide cation 3ΣC∞v
684 ClO Monochlorine monoxide 2ΠC∞v
685 ClO- chlorine monoxide anion 1ΣC∞v
686 ClO+ chlorine monoxide cation 3ΣC∞v
687 ClO+ chlorine monoxide cation 1ΣC∞v
688 SF Monosulfur monofluoride 2ΠC∞v
689 SF- sulfur monofluoride anion 1ΣC∞v
690 SF+ sulfur monofluoride cation 3ΣC∞v
691 SF+ sulfur monofluoride cation 1ΣC∞v
692 SCl sulfur monochloride 2ΠC∞v
693 SCl- sulfur monochloride anion 1ΣC∞v
694 SCl+ sulfur monochloride cation 3ΣgC∞v
695 SCl+ sulfur monochloride cation 1ΣC∞v
696 BrO Bromine monoxide 2ΠC∞v
697 BrO- Bromine monoxide anion 1ΣC∞v
698 BrO+ Bromine monoxide cation   
699 SeF Selenium monofluoride 2ΠC∞v
700 SBr Sulfur monobromide radical   
701 SBr+ Sulfur monobromide cation   
702 SeCl Selenium monochloride 2ΠC∞v
703 SeBr Selenium monobromide   
704 BrCl Bromine monochloride 1ΣC∞v
705 F2 Fluorine diatomic 1ΣgD∞h
706 F2- flourine diatomic anion 2ΣuD∞h
707 F2+ flourine diatomic cation 2ΠgD∞h
708 ClF Chlorine monofluoride 1Σ+C∞v
709 ClF- clorine monofluoride anion 2ΣC∞v
710 ClF+ clorine monofluoride cation 2ΠC∞v
711 Cl2 Chlorine diatomic 1ΣgD∞h
712 Cl2- chlorine diatomic anion 2ΣuD∞h
713 Cl2+ chlorine diatomic cation 2ΠgD∞h
714 BrF Bromine monofluoride 1ΣC∞v
715 BrF- bromine fluoride anion 2ΣC∞v
716 BrF+ bromine fluoride cation 2ΠC∞v
717 BrCl- bromine chloride anion 2ΣC∞v
718 Br2 Bromine diatomic 1ΣgD∞h
719 Br2- bromine diatomic anion 2ΣuD∞h
720 Br2+ bromine diatomic cation 2ΠgD∞h
721 HCF Fluoromethylene 1A'Cs
722 HCF Fluoromethylene 3A"Cs
723 HCCl Chloromethylene 1A'Cs
724 HCCl Chloromethylene 3A"Cs
725 HSiF fluorosilylene   
726 HSiCl Chlorosilylene   
727 HSiBr monobromosilylene   
728 CHBr bromomethylene 1A'Cs
729 CHBr bromomethylene 3A"Cs
730 HOF Hypofluorous acid 1A'Cs
731 HOCl hypochlorous acid 1A'Cs
732 HOCl+ hypochlorous acid cation   
733 HOBr Hypobromous acid 1A'Cs
734 HOBr+ Hypobromous acid cation 2A"Cs
735 F2H+ Fluorine, protonated 1A'Cs
736 FHF- Hydrogen difluoride anion 1ΣgD∞h
737 ClFH+ Chlorine fluoride, F-protonated   
738 FClH+ Chlorine fluoride, Cl-protonated   
739 Cl2H+ Chlorine, protonated 1A'Cs
740 CH2Br bromomethyl radical 2A'Cs
741 CH2Br bromomethyl radical   
742 CH2F fluoromethyl radical 2ACs
743 CH2F+ fluoromethyl cation   
744 CH2Cl+ chloromethyl cation   
745 CH2Cl chloromethyl radical 2A'Cs
746 CH2Cl chloromethyl radical 2B1C2v
747 NH2F monofluoroamine 1A'Cs
748 NH2Cl chloramine 1A'Cs
749 CH3F+ methyl fluoride cation   
750 CD3F methylfluoride-d3 1A1C3v
751 CH3F Methyl fluoride 1A1C3v
752 CD3Cl methyl chloride d3 1A1C3v
753 CH3Cl Methyl chloride 1A1C3v
754 CH3Cl+ Methyl chloride cation   
755 SiH3F monofluorosilane 1A1C3v
756 SiH3Cl chlorosilane 1A1C1
757 CH3Br methyl bromide 1A1C3v
758 GeH3F monofluorogermane   
759 GeH3Cl monochlorogermane   
760 SiH3Br bromosilane 1A1C3v
761 NH3Cl+ protonated monochloroammonia   
762 CH3ClH+ methyl chloride, protonated   
763 NH4Cl Ammonium chloride   
764 LiNe+ Lithium Neon cation   
765 Ne2+ Neon diatomic cation 2ΣuD∞h
766 Ar2 Argon diatomic 1SgD∞h
767 Ar2+ Argon diatomic cation 2ΣuD∞h
768 Li3 Lithium trimer 2B2C2v
769 Li3+ Lithium trimer cation 1A1'D3h
770 C3 carbon trimer 1ΣgD∞h
771 C3 carbon trimer 1A1C2v
772 C3+ carbon trimer cation 2ΣuD∞h
773 SiC2 Silicon dicarbide   
774 C3H3 cyclopropenyl radical 2A'Cs
775 C3H3- Propargyl anion 1A'Cs
776 C3H3+ Propargyl cation 1A1C2v
777 C3H4 cyclopropene 1A1C2v
778 CH2CCH2 allene 1A1D2d
779 CH3CCH propyne 1A'C3v
780 C3H5 Allyl radical 2A2C2v
781 C3H5 Allyl radical 2A"Cs
782 C3H5+ Allyl cation 1A1C2v
783 CH3CHCH 1-propenyl radical 2A'Cs
784 C3H6 Cyclopropane 1A1'D3h
785 CH2CHCH3 Propene 1A'Cs
786 C3H7 n-Propyl radical 2A"C1
787 C3H7+ cyclopropane, protonated   
788 CH3CHCH3 Isopropyl radical 2AC2
789 CH3CHCH3+ Isopropyl cation 1AC2
790 C3H8 Propane 1A1C2v
791 Si3H8 trisilane   
792 LiCN lithium cyanide 1ΣC*V LiCN
793 LiCN lithium cyanide 1A'Cs
794 LiCN lithium cyanide 1ΣC*V LiNC
795 NaCN Sodium Cyanide 1ΣC∞v
796 NaCN Sodium Cyanide 1ACs
797 NaCN Sodium Cyanide 1ΣC∞v
798 ZnCN Zinc monocyanide 2ΣC∞v
799 ZnNC Zinc isocyanide 2ΣC∞v
800 AlCN Aluminum monocyanide   
801 AlNC Aluminum isocyanide   
802 CN2 3H-Diazirin-3-ylidene 1A1C2v
803 CNN Diazocarbene   
804 NCN Cyanoimidogen 3ΣgD∞h
805 NCN Cyanoimidogen 1ΣgD∞h
806 N3 azide radical 2ΠgD∞h
807 N3+ azide cation 3ΣgD∞h
808 N3+ azide cation 3ΣC∞v
809 HCCN cyanomethylene 3A"Cs
810 HCCN cyanomethylene 3ΣC∞v
811 HCCN cyanomethylene   
812 HN3 hydrogen azide 1A'Cs
813 HN3+ Hydrazoic acid cation   
814 HNCNH diiminomethane 1AC2
815 NH2CN cyanamide 1A1C2v
816 HNNNH+ 1,2-Triazadienium   
817 NH2NN+ hydrazoic acid, protonated   
818 CH3CN Acetonitrile 1A1C3v
819 CH3CN- acetonitrile anion 2EC3v
820 CH3CN- acetonitrile anion 2A'Cs
821 CHNCH2 2H-Azirine   
822 CHNHCH 1H-Azirine   
823 H2CCNH Ethenimine   
824 H2CNCH methyleneaminomethylene   
825 HCCNH2 Ethynamine   
826 HCNCH2+ 2H-Azirine cation   
827 HNCNH2+ diiminomethane, protonated 1A'Cs
828 NCNH3+ Cyanamide, protonated 1A1C3v
829 NH2CNH+ cyanamide, cn protonated   
830 NH3CN+ cyanamide, amine protonated   
831 CH2CHNH vinylazine 2A"CS cis
832 CH2CHNH vinylazine 2A"CS trans
833 CH3CHN methylmethaniminyl radical 2A'Cs
834 CH3CHNH ethanimine 1A'CS NH down
835 C2H6N+ aziridine, protonated 1A1C2v
836 NH2CH2NH2 diaminomethane 1A1C2v
837 CH3CH2NH2 Ethylamine   
838 CH3PHCH3 dimethylphosphine 1A'Cs
839 (CH3)2NH2+ dimethylammonium cation 1A1C2v
840 CH3CH2NH3+ ethylamine, protonated 1A'Cs
841 Li2O dilithium oxide 1ΣgD∞h
842 Li2O+ dilithium oxide cation 2ΠD∞h
843 Li2S dilithium sulfide 1ΣGD∞h
844 Li2S dilithium sulfide 1A1C2v
845 Na2O disodium monoxide 1ΣgLinear
846 Na2S Sodium sulfide   
847 Na2S Sodium sulfide   
848 LiO2 Lithium dioxide   
849 NaO2 Sodium superoxide   
850 CCO Dicarbon monoxide 3ΣC∞v
851 CCO Dicarbon monoxide 1ΠC∞v
852 NCO isocyanato radical 2ΠC∞v
853 N2O Nitrous oxide 1ΣC∞v
854 N2O- Nitrous oxide anion 2A'Cs
855 N2O+ Nitrous oxide cation 2ΠC∞v
856 NNS Nitrogen sulfide 1ΣC∞v
857 PPO Phosphorus oxide phosphide 1ΣC∞v
858 CO2 Carbon dioxide 1ΣgD∞h
859 CO2+ Carbon dioxide cation 2ΠgD∞h
860 CO2+ Carbon dioxide cation 2ΠC∞v
861 OCS Carbonyl sulfide 1ΣC∞v
862 OCS+ Carbonyl sulfide cation 2ΠC∞v
863 CS2 Carbon disulfide 1ΣgD∞h
864 CS2- Carbon disulfide anion 2A1C2v
865 CS2+ Carbon disulfide cation 2ΠD∞h
866 TiO2 Titanium dioxide 1A1C2v
867 SiS2 Silicon disulfide 1ΣGD∞h
868 GeO2 Germanium dioxide 1ΣgD∞h
869 OCSe Carbonyl selenide 1ΣC∞v
870 SCSe Carbon sulfide selenide   
871 GeS2 Germanium disulfide 1ΣGD∞h
872 CSe2 Carbon diselenide 1A1D∞h
873 NO2 Nitrogen dioxide 2A1C2v
874 NO2+ Nitrogen dioxide cation 1ΣGD∞h
875 NSO sulfinyl amidogen   
876 PO2+ Phosphorus dioxide cation 1ΣGD∞h
877 SNO Nitrogen oxide sulfide   
878 AsO2 Aresenic dioxide 2A1C2v
879 O3 Ozone 1A1Cs
880 SO2 Sulfur dioxide 1A1C2v
881 SO2- Sulfur dioxide anion 2B1C2v
882 SO2+ Sulfur dioxide cation 2A1C2v
883 SSO Disulfur monoxide 1A'Cs
884 S3 Sulfur trimer 1A1C2v
885 S3 Sulfur trimer   
886 S3- Sulfur trimer anion 2B1C2v
887 S3+ Sulfur trimer cation 2B2C2v
888 SeO2 Selenium dioxide 1A1C2v
889 SeO2+ Selenium dioxide cation 2A1C2v
890 HCCO ketenyl radical 2ΠC∞v
891 HCCO ketenyl radical 2A"Cs
892 HCNO fulminic acid 1ΣC∞v
893 HCNO fulminic acid 1A'Cs
894 HNCS Isothiocyanic acid   
895 HSCN thiocyanic acid 1A'Cs
896 HNNO+ Nitrous oxide, N-protonated 1A'Cs
897 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
898 HCOO formate neutral radical 2A'Cs
899 HOCO Hydrocarboxyl radical 1A'cis
900 HOCO Hydrocarboxyl radical 1A'trans
901 HOCO+ Hydrocarboxyl cation 1A'Cs
902 HNO2+ nitrous acid cation 2A'Cs
903 O3H+ protonated ozone 1A'Cs
904 O3H+ protonated ozone   
905 SO2H+ protonated sulfur dioxide 1A'Cs
906 C2H2O Oxirene 1A1C2v
907 CH2CO Ketene 1A1C2v
908 CH2CS Thioketene   
909 Be(OH)2 Beryllium hydroxide   
910 Mg(OH)2 Magnesium dihydroxide 1AC2
911 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
912 NH2NO Nitrosamide 1AC1
913 H2COO Dioxymethyl radical 2A'Cs
914 H2COO+ dioxymethyl cation 2A'Cs
915 HCOOH Formic acid 1A'Cs
916 HCOOH Formic acid   
917 H2O3 Hydrogen trioxide 1AC2
918 HSSSH trisulfane 1AC2
919 HSSSH trisulfane 1A'Cs
920 NaOCH3 Sodium methoxide 1A1C3v
921 CH2BOH hydroxy(methylene)borane 1A'Cs
922 BH3CO Borane carbonyl 1A1C3v
923 CH3BO Borane, methyloxo- 1A1C3v
924 CH2COH+ ketene, protonated   
925 CH3CO+ acetyl cation 1A1C3v
926 CH2NOH formaldoxime 1A'Cs
927 CH3NO nitrosomethane 1A'Cs
928 CHONH2 formamide 1A'Planar
929 CHONH2 formamide 1ANon-Planar
930 CNOH3 1,2-oxaziridine 1AC1
931 HOCHNH hydroxymethylimine 1A'CS H all up
932 HOCHNH hydroxymethylimine 1A'CS OH down
933 HOCHNH hydroxymethylimine 1A'CS CH up
934 CHSNH2 thioformamide   
935 NHCHSH Methanimidothioic acid   
936 C2H4O Ethylene oxide 1A1C2v
937 C2H4O+ ethylene oxide cation   
938 CH3CHO Acetaldehyde 1A'Cs
939 CH3CHO+ acetaldehyde cation   
940 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
941 C2H4S Thiirane 1A1C2v
942 CH2CHSH Ethenethiol   
943 CH3CHS Thioacetaldehyde 1A'C1
944 H2CONH2+ protonated formamide 1A'Cs
945 NH2CHOH+ Formamide, O-protonated   
946 CH2(OH)2 methanediol 1AC2
947 CH3SSH Hydrogen methyl disulfide   
948 HSCH2SH Methanedithiol   
949 C2H4OH+ ethylene oxide, protonated 1A'Cs
950 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
951 CH2CH2OH 2-hydroxy ethyl radical 2AC1
952 CH3CHOH 1-hydroxy-ethyl radical 2AC1
953 CH3CHOH+ acetaldehyde, protonated 1A'Cs
954 NH2CH2OH aminomethanol   
955 CH3CH2SH ethanethiol 1A'Cs
956 CH3CH2SH ethanethiol 1AC1
957 CH3SCH3 Dimethyl sulfide 1A1C2v
958 CH3SCH3+ dimethyl sulfide cation   
959 CH3SeCH3 dimethylselenide 1A1C2v
960 CuF2 Copper difluoride 2ΠgD∞h
961 CNF iso cyanogen fluoride 1ΣC∞v
962 BrCN Cyanogen bromide 1ΣC∞v
963 FBO Boron monofluoride monoxide   
964 BeF2 Beryllium fluoride 1ΣgD∞h
965 MgF2 Magnesium fluoride 1ΣgD∞h
966 BeCl2 Beryllium chloride 1ΣgD∞h
967 BeBr2 Beryllium bromide   
968 FCO Carbonyl fluoride 2A'Cs
969 FCO+ Carbonyl fluoride cation 1ΣC∞v
970 ClCO carbonyl monochloride 2A'Cs
971 BF2 Boron difluoride radical 2A1C2v
972 FNO Nitrosyl fluoride 1A'Cs
973 ClNO Nitrosyl chloride 1A'Cs
974 FNS Thionitrosyl fluoride 1A'Cs
975 FSN Thiazyl fluoride 1A'Cs
976 OPCl Phosphorus oxychloride   
977 CF2 Difluoromethylene 1A1D∞h
978 CF2+ Difluoromethylene cation 2A1C2v
979 CFCl chlorofluoromethylene 1A'Cs
980 SiF2 Silicon difluoride 1A1C2v
981 SiF2 Silicon difluoride 3B1C2v
982 SiF2+ Silicon difluoride cation 2A1C2v
983 GeF2 Germanium difluoride 1A1C2v
984 GeCl2 Germanium dichloride 1A1C2v
985 CBr2 dibromomethylene 1A1C2v
986 CBr2 dibromomethylene 3B1C2v
987 FOO+ Fluorine dioxide cation   
988 OClO Chlorine dioxide 2B1D∞h
989 OClO- Chlorine dioxide anion 1A'Cs
990 OClO+ Chlorine dioxide cation 1A1C2v
991 ClSO Sulfur chloride oxide 2A"Cs
992 BrOO Bromine dioxide   
993 NF2+ Difluoroamino cation 1A1C2v
994 PF2 Phosphorus difluoride   
995 PF2+ Phosphorus difluoride cation   
996 FClO chlorosyl fluoride 1A'Cs
997 ClOF Chlorine hypofluorite 1A'Cs
998 SF2 sulfur difluoride 1A1C2v
999 SF2- sulfur difluoride anion 2A'Cs
1000 SF2- sulfur difluoride anion 2ΠD∞h
1001 SF2+ sulfur difluoride cation 2B1C2v
1002 SCl2 Sulfur dichloride 1A1C2v
1003 SeF2 Selenium difluoride   
1004 SeCl2 Selenium Dichloride   
1005 SBr2 Sulfur dibromide   
1006 SeBr2 Selenium dibromide   
1007 F3- trifluoride anion 1ΣgD∞h
1008 Cl3- trichloride anion 1ΣgD∞h
1009 Br3- tribromide anion   
1010 SFCl Sulfur chloride fluoride   
1011 HCCF Fluoroacetylene 1ΣC∞v
1012 HCCCl Chloroacetylene 1ΣC∞v
1013 HCCBr bromoacetylene 1ΣC∞v
1014 HFCO+ formyl fluoride cation 2A'Cs
1015 CHCl2 dichloromethyl radical 2B1C2v
1016 CHCl2 dichloromethyl radical 2A'Cs
1017 CHF2 difluoromethyl radical 2ACs
1018 CHF2+ difluoromethyl cation   
1019 CHFCl Chlorofluoromethyl radical   
1020 CHFCl+ Chlorofluoromethyl cation   
1021 CHCl2+ dichloromethyl cation   
1022 CHBr2 dibromomethyl radical   
1023 NHF2 difluoramine   
1024 NHCl2 dichloroamine   
1025 CH2F2 Methane, difluoro- 1A1C2v
1026 SiH2F2 difluorosilane   
1027 CH2Cl2 Methylene chloride 1A1C2v
1028 CH2BrF Methane, bromofluoro- 1A'Cs
1029 CH2BrCl Methane, bromochloro- 1A'Cs
1030 CH2Br2 dibromomethane 1A1C2v
1031 SiH2Cl2 dichlorosilane 1A1C2v
1032 CH3MgBr Methyl Magnesium Bromide   
1033 CH2CHF Ethene, fluoro- 1A'Cs
1034 CH2FOH fluoromethanol   
1035 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1036 CHClCH3 1-chloroethyl radical 2AC1
1037 C2H5Br Ethyl bromide 1A'Cs
1038 KrF2 Krypton difluoride 1ΣGD∞h
1039 B4H10 Tetraborane(10) 1A1C2v
1040 C4 Carbon tetramer 3ΣgD∞h
1041 C4 Carbon tetramer   
1042 C4H2 Diacetylene 1ΣgD∞h
1043 C4H2+ diacetlyene cation 2ΠgD∞h
1044 C4H4 cyclobutadiene 1AgD2h
1045 C4H4 Tetrahedrane   
1046 CHCCH2CH3 1-Butyne 1A'Cs
1047 C4H8 methylcyclopropane 1A'Cs
1048 CH2CHCH2CH3 1-Butene 1AC1
1049 CH3CH2CH2CH3 Butane 1AgAnti
1050 CH3CH2CH2CH3 Butane 1AGauche
1051 Li3N trilithium nitride 1A'D3h
1052 C2N2 Cyanogen 1ΣgD∞h
1053 As4 Arsenic tetramer 1A1Td
1054 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1055 H2CNCN cyanamide, methylene   
1056 HNCCNH Ethenediimine   
1057 C3H3N+ acrylonitrile cation 2A"Cs
1058 CH3N3 methyl azide 1A'Cs
1059 NH2CCNH2 Diaminoacetylene 1AC2
1060 NH2CH2CN Aminoacetonitrile 1A'Cs
1061 CH3NHN2+ methyl azide, protonated 1AC1
1062 C2H5CN ethyl cyanide 1A'Cs
1063 CH5N3 Guanidine 1AC1
1064 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1065 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1066 H2NCHCHNH2 diaminoethylene   
1067 CH6N3+ guanidinium 1A1D3
1068 CH7N3 triaminomethane   
1069 C4H8 cyclobutane 1A1D2d
1070 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1071 P(CH3)3 trimethylphosphine 1A1C3v
1072 N(SiH3)3 trisilylamine   
1073 (CH3)3NH+ protonated trimethyl amine   
1074 C3H7NH3+ n-propylamine, protonated 1A'Cs
1075 Na2O2 disodium dioxide   
1076 C3O Tricarbon monoxide 1ΣC∞v
1077 ONNO NO dimer 1Agtrans C2H
1078 ONNO NO dimer 1A1cis C2V
1079 S2N2 Disulfur dinitride 1AGD2h
1080 CS3-- Carbonotrithioate   
1081 NO3- nitrate anion 1A1'D3h
1082 NO3+ nitrogen trioxide cation 1A1C2v
1083 SO3 Sulfur trioxide 1A1'D3h
1084 SO3- Sulfur trioxide anion 2A2"planar
1085 SO3-- Sulfate dianion   
1086 S4 Sulfur tetramer   
1087 S4 Sulfur tetramer   
1088 S4 Sulfur tetramer   
1089 HNO3 Nitric acid 1A'Cs
1090 NH2NO2 nitramide 1A'Cs
1091 C3H2O Propadienal   
1092 C3H2O Propadienal   
1093 C2H2O2 Ethanedial 1AgC2h
1094 H2NO3+ Nitric Acid, Protonated 1A1C2v
1095 C2H3NO Nitrosoethylene   
1096 CH3NCO methylisocyante   
1097 HOCH2CN cyanomethanol   
1098 CH3NO2 Methane, nitro- 1A'Cs
1099 NH2COOH Carbamic acid 1A'Cs
1100 NH2COOH Carbamic acid 1AC1
1101 H3AlO3 Aluminum hydroxide   
1102 H3CO3+ carbonic acid, protonated 1A'C3h
1103 CH2CHCHO Acrolein 1A'Cs
1104 CH2CHCHO Acrolein   
1105 NH2CONH2 Urea 1AC2
1106 NH2CONH2 Urea 1A'Cs
1107 NH2CONH2 Urea 1A1C2v
1108 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1109 NH3COOH+ protonated Carbamic acid 1A'Cs
1110 CH3COCH2 Acetonyl radical 2A"Cs
1111 CH2C(OH)NH2 1-amino vinyl alchohol   
1112 CH3C(OH)=NH Ethaninidic acid   
1113 CH3CHNOH Acetaldoxime 1A'CS cis
1114 HCONHCH3 N-methylformamide 1A'CS cis
1115 HCONHCH3 N-methylformamide 1A'CS trans
1116 CH3CSNH2 Ethanethioamide   
1117 CH5N2O+ urea, N-protonated 1A'Cs
1118 H2NCOHNH2+ urea, protonated 1A'Cs
1119 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1120 C3H5OH Cyclopropanol 1AC1
1121 C3H6O 2-Propen-1-ol 1AC1
1122 C3H6O Acetone enol 1A'Cs
1123 C3H6O Oxetane 1A1C2v
1124 C3H6O Oxetane 1A'Cs
1125 CH3CH2CHO Propanal 1A'Cs
1126 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1127 C3H7OH 1-Propanol   
1128 Li2F2 Lithium fluoride dimer   
1129 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1130 FNO2 Nitryl fluoride 1A1C2v
1131 FONO Nitrosyl hypofluorite 1A'CS cis
1132 ClONO chlorine nitrite 1A'CS cis
1133 CF2O Carbonic difluoride 1A1C2v
1134 CF2O+ Carbonic difluoride cation   
1135 Cl2CS Thiophosgene 1A1C2v
1136 BF3 Borane, trifluoro- 1A'D3h
1137 BF3+ boron trifluoride cation 2B2C2v
1138 BF3+ boron trifluoride cation   
1139 AlF3 Aluminum trifluoride 1A1'D3h
1140 BClF2 Chlorodifluoroborane   
1141 BCl3 Borane, trichloro- 1A1'D3h
1142 BCl3+ Boron Trichloride cation   
1143 GaF3 Gallium trifluoride 1A1'D3h
1144 GaCl3 Gallium trichloride 1A1'D3h
1145 BBr3 Boron tribromide 1A1'D3h
1146 CF3- Trifluoromethyl anion 1A1C3v
1147 CF3+ Trifluoromethyl cation 1A1'D3h
1148 CF2Cl difluorochloromethyl radical   
1149 SiF3 Silicon trifluoride radical 2A1C3v
1150 SiF3+ Silicon trifluoride cation 1A1'D3h
1151 CFCl2 dichlorofluoromethyl radical   
1152 CBr3 tribromomethyl radical   
1153 FOOF Perfluoroperoxide 1AC2
1154 ClO2F Chloryl fluoride 1A'Cs
1155 F2SO Thionyl Fluoride 1A'Cs
1156 SSCl2 Thiothionyl chloride   
1157 NF3 Nitrogen trifluoride 1A1C3v
1158 NF3- Nitrogen trifluoride anion 2A1C3v
1159 NF3+ Nitrogen trifluoride cation 2A1C3v
1160 NCl3 nitrogen trichloride 1A1C3v
1161 AsCl3 Arsenous trichloride 1A1C3v
1162 NBr3 Nitrogen Tribromide 1A1C3v
1163 PBr3 Phosphorus tribromide 1A1C3v
1164 SF3 Sulfur trifluoride 2A'Cs
1165 ClF3 Chlorine trifluoride 1A1C2v
1166 HClO3 Chloric Acid 1A'Cs
1167 HClO3 Chloric Acid 1AC1
1168 CHF3 Methane, trifluoro- 1A1C3v
1169 SiHF3 trifluorosilane   
1170 CHBrF2 Methane, bromodifluoro- 1A'Cs
1171 CHFClBr fluorochlorobromomethane 1AC1
1172 CHBrCl2 Methane, bromodichloro- 1A'Cs
1173 CHBr2F dibromofluoromethane   
1174 NF3H+ protonated nitrogen trifluoride 1A1C3v
1175 AsF3H+ Arsenic trifluoride, protonated   
1176 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1177 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1178 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1179 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1180 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1181 C2H4F2 1,2-difluoroethane 1AgC2H anti
1182 C2H4F2 1,2-difluoroethane 1AC2 gauche
1183 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1184 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1185 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1186 CH2BrCH2Cl 1-bromo-2-chloroethane   
1187 CH2BrCH2Cl 1-bromo-2-chloroethane   
1188 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1189 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1190 CH2CHCH2F Allyl Fluoride   
1191 CH2CHCH2F Allyl Fluoride   
1192 CH3CHCHF trans-1-Fluoro-1-propene   
1193 CH2FCH2OH 2-fluoroethanol   
1194 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1195 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1196 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1197 CH2FCH2CH3 1-Fluoropropane   
1198 CH3CHFCH3 2-Fluoropropane 1A'Cs
1199 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1200 B5H9 pentaborane9   
1201 C5H4 pentatetraene   
1202 C5H6 Propellane 1A1D3h
1203 C5H8 Bicyclo[1.1.1]pentane   
1204 C5H8 Ethenylcyclopropane 1A'Cs
1205 C3H3N2 imidazolyl radical 2B1C2v
1206 C3H3N2- imidizolyl anion 1A1C2v
1207 C4H4N pyrrolide radical 2A2C2v
1208 C4H4N- pyrrolide anion 1A1C2v
1209 C3H4N2 1H-Imidazole 1A'Cs
1210 C3H4N2 2H-Imidazole 1A1C2v
1211 C4H5N Pyrrole 1A1C2v
1212 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1213 C4H6N+ pyrrole, beta-protonated 1A'Cs
1214 C4H6N+ pyrrole, protonated 1A1C2v
1215 NC4H12+ tetramethyl ammonium cation 1A1Td
1216 C3O2 Carbon suboxide 1ΣGD∞h
1217 B2O3 diboron trioxide   
1218 B2O3 diboron trioxide   
1219 MgCO3 Magnesium Carbonate 1A1C2v
1220 BeCO3 Beryllium Carbonate 1A1C2v
1221 ONONO Nitrosyl nitrite 1A1C2v
1222 HOONO2 peroxy nitric acid 1AC1
1223 C3H2O2 Propiolic acid 1A'Cs
1224 CHOOCHO diformyl ether   
1225 C3H3NO Isoxazole 1A'Cs
1226 C3H3NS Thiazole   
1227 CH3COCCH 3-butyn-2-one 1A'Cs
1228 C4H4Se selenophene   
1229 C2H4O3 1,2,3-trioxolane 1A'Cs
1230 CH2CHSCHCH2 Divinyl sulfide   
1231 HCOOC2H5 Ethyl formate 1A'Cs
1232 C2H6O2S Dimethyl sulfone 1A1C2v
1233 C4H8S Thiophene, tetrahydro- 1AC1
1234 C4H10O Methyl propyl ether 1AC1
1235 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1236 C4H9SH 1-Butanethiol   
1237 BrONO2 Bromine nitrate 1A'Cs
1238 SO2F2 Sulfuryl fluoride 1A1C2v
1239 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1240 CF2Cl2 difluorodichloromethane 1A1C2v
1241 TiF4 Titanium tetrafluoride 1A1Td
1242 CF3Br Bromotrifluoromethane 1A1C3v
1243 GeF4 Germanium tetrafluoride 1A1Td
1244 CBrCl2F bromodichlorofluoromethane   
1245 CBr2ClF dibromochlorofluoromethane   
1246 CBr2Cl2 dibromodichloromethane 1A1C2v
1247 CBr3Cl tribromochloromethane 1A1C3v
1248 GeBr4 Germanium tetrabromide   
1249 SF4 Sulfur tetrafluoride 1A1C2v
1250 SeF4 Selenium tetrafluoride   
1251 SCl4 Sulfur tetrachloride   
1252 CF3OH trifluoromethanol 1A'Cs
1253 CH2ClCCCl 1,3-dichloropropyne   
1254 CHCl2CCH 3,3-dichloropropyne   
1255 CHCl2CHO dichloroacetaldehyde   
1256 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1257 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1258 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1259 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1260 CH2FCH2CH2F 1,3-difluoropropane   
1261 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1262 C2H2N2O Furazan   
1263 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1264 NH3BF3 Amminetrifluoroboron 1A1C3v
1265 C6H2 hexatriyne 1ΣgD∞h
1266 C6H5- phenyl anion 1A1C2v
1267 C6H6 Prismane   
1268 C6H6 Benzvalene 1A1C2v
1269 C6H6 Dewar Benzene   
1270 C6H6 Trimethylenecycopropane 1A'D3h
1271 C6H7+ benzene, protonated 1A1C2v
1272 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1273 C4H2N2 Fumaronitrile 1AgC2h
1274 C5H6N+ Pyridinium 1A1C2v
1275 Na2CO3 Sodium Carbonate 1A1C2v
1276 C2O4-- oxalate anion 1A1D2d
1277 N2O4 Dinitrogen tetroxide 1AgD2d
1278 C3H2O3 vinylene carbonate   
1279 C2H4CO3 Ethylene carbonate 1A1C2v
1280 C2H4CO3 Ethylene carbonate 1AC2
1281 C5H6O 2H-Pyran   
1282 C5H6O Pentadienal   
1283 C4H6O2 γ–Butyrolactone 1AC1
1284 C3H6O3 1,3,5-Trioxane 1A1C1
1285 C5H10O 2-methylbutyraldehyde 1AC1
1286 C4F2 difluorobutadiyne   
1287 B2Cl4 Diboron tetrachloride 1A1D2
1288 C2ClF3 Ethene, chlorotrifluoro-   
1289 CF2CCl2 difluorodichloroethylene 1A1C2v
1290 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1291 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1292 SiF5- silicon pentafluoride anion   
1293 SF5 Sulfur pentafluoride 2A1C4v
1294 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1295 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1296 C4H8O2 Butanoic acid 1AC1
1297 C7H7+ cycloheptatrienyl cation 1A1'D7h
1298 CH(CN)3 tricyanomethane   
1299 C7H10 Norbornene   
1300 F2CCCF2 tetrafluoroallene   
1301 CF3COO- trifluoro acetate anion 1A'Cs
1302 SF6 Sulfur Hexafluoride 1A1GOh
1303 SF5Cl sulfur chloropentafluoride 1A1C4v
1304 CF3CHF2 pentafluoroethane 1A'Cs
1305 S4N4 Tetrasulfur tetranitride   
1306 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1307 C2Cl6 hexachloroethane 1A1gD3d
1308 C6H4F2 1,4-difluorobenzene 1AgD2h
1309 C6H5NO nitrosobenzene 1A'Cs
1310 C3F6 hexafluoropropene   
1311 C10H8 naphthalene 1AgD2h
1312 B12H12-- Dodecahydrododecaborate(2-)   

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 He- Helium atom anion he-  
8 HeH Helium hydride heh  
9 Li+ Lithium atom cation li+  
10 Na- Sodium atom anion na-  
11 Na+ Sodium atom cation na+  
12 K Potassium atom k  
13 K- Potassium atom anion k-  
14 K+ Potassium atom cation k+  
15 Cu Copper atom cu  
16 Cu- Copper atom anion cu-  
17 Cu+ Copper atom cation cu+  
18 KH Potassium hydride kh  
19 KH+ Potassium hydrogen cation kh+  
20 Be- Beryllium atom anion be-  
21 Mg- Magnesium atom anion mg-  
22 Ca Calcium atom ca  
23 Ca- Calcium atom anion ca-  
24 Ca+ Calcium atom cation ca+  
25 Zn Zinc atom zn  
26 Zn- Zinc atom anion zn-  
27 Zn+ Zinc atom cation zn+  
28 CaH Calcium monohydride cah  
29 CaH+ Calcium monohydride cation cah+  
30 ZnH Zinc monohydride znh  
31 CaH2 Calcium Hydride cah2  
32 ZnH2 Zinc hydride znh2  
33 B- Boron atom anion b-  
34 AlH aluminum monohydride alh  
35 BH2 boron dihydride bh2  
36 AlH2 aluminum dihydride alh2  
37 AlH3+ aluminum trihydride cation alh3+  
38 AlH4- Aluminum tetrahydride anion alh4-  
39 C- Carbon atom anion c-  
40 Ti Titanium atom ti  
41 Ti- Titanium atom anion ti-  
42 Ti+ Titanium atom cation ti+  
43 Sn Tin atom sn  
44 Sn+ Tin cation sn+  
45 SiH4+ Silane cation sih4+  
46 SnH4 Stannane snh4  
47 N- Nitrogen atom anion n-  
48 P- Phosphorus atom anion p-  
49 P+ Phosphorus atom cation p+  
50 Sb Antimony atom sb  
51 NH Imidogen nh  
52 SbH Antimony monohydride sbh  
53 ND2 Amidogen-d2 nd2  
54 PH2 Phosphino radical ph2  
55 AsH2 Arsenic dihydride ash2  
56 ND3 Ammonia-d3 nd3  
57 SbH3 Stibine sbh3  
58 O- Oxygen atom anion o-  
59 Cr Chromium atom cr  
60 Te Tellurium atom te  
61 Te+ Tellurium atom cation te+  
62 DO Hydroxyl-d od  
63 DS Mercapto-d ds  
64 CrH Chromium hydride crh  
65 TeH Telluryl radical teh  
66 D2O Deuterium oxide d2o  
67 D2S Hydrogen sulfide-d2 d2s  
68 H2Te Hydrogen Telluride h2te  
69 Mn Manganese atom mn  
70 I Iodine atom iodine  
71 I- Iodine atom anion iodine-  
72 I+ Iodine atom cation iodine+  
73 DF Hydrofluoric acid-d df  
74 DCl Hydrochloric acid-d dcl  
75 HI Hydrogen iodide hi  
76 HI+ Hydrogen iodide cation hi+  
77 H2F+ dihydrogen fluoride cation h2f+  
78 H2I+ Iodonium h2i+  
79 Ne- Neon atom anion ne-  
80 Ar- Argon atom anion ar-  
81 Ar+ Argon atom cation ar+  
82 Fe Iron atom fe  
83 Xe Xenon atom xe  
84 XeH+ Xenon, protonated xeh+  
85 Co Cobalt atom cobalt  
86 Ni Nickel atom ni  
87 LiK Lithium Potassium lik  
88 NaK Sodium Potassium nak  
89 NaK+ Sodium Potassium diatomic cation nak+  
90 K2 Potassium diatomic k2  
91 Cu2 Copper diatomic cu2  
92 Ca2 Calcium diatomic ca2  
93 Al2 Aluminum diatomic al2  
94 CaC Calcium monocarbide cac  
95 BC+ boron monocarbide cation bc+  
96 SiC+ silicon monocarbide cation sic+  
97 Si2 Silicon diatomic si2  
98 ZnCH2 Zinc methylene znch2  
99 CCH2 vinylidene vinylidene  
100 CuCH3 monomethyl copper cuch3  
101 ZnCH3 Zinc monomethyl znch3  
102 CH2SiH2 silaethylene ch2sih2  
103 C2H5+ Ethyl cation c2h5+  
104 CH3SiH3 methyl silane ch3sih3  
105 GeH3CH3 methyl germane geh3ch3  
106 LiN+ Lithium Nitride cation lin+  
107 AlN Aluminum nitride aln  
108 CP Carbon monophosphide cp  
109 CP+ carbon monophosphide cation cp+  
110 SiN Silicon nitride sin  
111 TiN Titanium mononitride tin  
112 SbN Antimony nitride sbn  
113 As2 Arsenic diatomic as2  
114 HNB hydrogen nitrogen boron hnb  
115 HNC hydrogen isocyanide hnc  
116 HCP Phosphaethyne hcp  
117 NNH Dinitrogen monohydride nnh  
118 HPO Hydrogen phosphorus oxide hpo  
119 HPO+ Hydrogen phosphorus oxide cation hpo+  
120 CNH2+ N-protonated hydrogen isocyanide cnh2+  
121 HCNH+ N-protonated HCN hcnh+  
122 P2H4 Diphosphine p2h4  
123 CH3PH2 Methyl phosphine ch3ph2  
124 LiO- lithium oxide anion lio-  
125 NaO- sodium oxide anion nao-  
126 NaO+ sodium oxide cation nao+  
127 KO Potassium monoxide ko  
128 KO+ Potassium monoxide cation ko+  
129 CuO Copper Monoxide cuo  
130 BeS beryllium sulfide bes  
131 MgO magnesium oxide mgo  
132 MgO- magnesium oxide anion mgo-  
133 CaO Calcium monoxide cao  
134 MgS magnesium sulfide mgs  
135 CaS Calcium sulfide cas  
136 ZnO zinc monoxide zno  
137 ZnS Zinc sulfide zns  
138 AlO Aluminum monoxide alo  
139 BS boron sulfide bs  
140 AlS Aluminum sulfide als  
141 CS carbon monosulfide cs  
142 CSe+ Carbon monoselenide cation cse+  
143 AsO Arsenic monoxide aso  
144 SeS Selenium monosulfide ses  
145 TeO Tellurium monoxide teo  
146 Se2- selenium diatomic anion se2-  
147 Se2+ selenium diatomic cation se2+  
148 Te2 Tellurium diatomic te2  
149 NaOH sodium hydroxide naoh  
150 KOH Potassium hydroxide koh  
151 MgOH magnesium hydroxide mgoh  
152 CaOH Calcium monohydroxide caoh  
153 HCS Thioformyl radical hcs  
154 HNS Sulfur imide hns  
155 HNS- Sulfur imide anion hns-  
156 CH3O Methoxy radical ch3o  
157 CH3S thiomethoxy ch3s  
158 H3O2+ hydrogen peroxide, protonated h3o2+  
159 CH3SeH Methane selenol ch3seh  
160 H2ONH3 Water Ammonia Dimer h2onh3  
161 NaF- sodium fluoride anion naf-  
162 KF Potassium Fluoride kf  
163 KCl Potassium Chloride kcl  
164 CuF Copper monofluoride cuf  
165 CuCl Copper monochloride cucl  
166 NaBr Sodium Bromide nabr  
167 KBr Potassium Bromide kbr  
168 LiI Lithium Iodide lii  
169 NaI Sodium Iodide nai  
170 KI Potassium Iodide ki  
171 BeF Beryllium monofluoride bef  
172 BeCl beryllium monochloride becl  
173 MgF Magnesium monofluoride mgf  
174 CaF Calcium monofluoride caf  
175 MgCl magnesium monochloride mgcl  
176 CaCl calcium monochloride cacl  
177 ZnF- Zinc monofluoride anion znf-  
178 ZnF+ Zinc monofluoride cation znf+  
179 ZnCl Zinc monochloride zncl  
180 CaBr Calcium monobromide cabr  
181 BCl boron monochloride bcl  
182 AlI Aluminum monoiodide ali  
183 CF- carbon monofluoride anion cf-  
184 CCl carbon monochloride ccl  
185 NF nitrogen fluoride nf  
186 PF phosphorus monofluoride pf  
187 PCl phosphorus chloride pcl  
188 SbF Antimony monofluoride sbf  
189 SbCl Antimony monochloride sbcl  
190 IO Iodine monoxide io  
191 BrCl+ bromine chloride cation brcl+  
192 IF Iodine monofluoride if  
193 ICl Iodine monochloride icl  
194 IBr Iodine monobromide ibr  
195 I2 Iodine diatomic i2  
196 I2+ Iodine diatomic cation i2+  
197 DOCl Hypochlorous acid-d docl  
198 HOI Hypoiodous acid hoi  
199 FHF Hydrogen difluoride fhf  
200 H2F2 Hydrogen fluoride dimer h2f2  
201 CH3I methyl iodide ch3i  
202 SiH3I Silyl Iodide sih3i  
203 Ne2 Neon diatomic ne2  
204 C3H3 Propargyl radical propargyl  
205 Zn(CH3)2 dimethyl zinc dmz  
206 SiH2(CH3)2 dimethylsilane dms  
207 KCN Potassium cyanide kcn  
208 CuCN Copper cyanide cucn  
209 N3- azide anion n3-  
210 HCNN diazomethyl radical hcnn  
211 CH2N2 diazirine ch2n2  
212 CH2NN diazomethane ch2nn  
213 CH3CN+ Acetonitrile cation ch3cn+  
214 CH3NC methyl isocyanide ch3nc  
215 NHCHNH2 aminomethanimine cn2h4  
216 C2H5N Aziridine c2h5n  
217 CH2CHNH2 aminoethene aminoethene  
218 CH2NCH3 N-methylmethanimine nmm  
219 NH2BHNH2 diaminoborane nh2bhnh2  
220 C2H5NH+ Protonated Aziridine c2h5nh+  
221 CH3NHCH3 Dimethylamine ch3nhch3  
222 NH2CH2NH3+ diaminoethane, protonated pdam  
223 CNO- fulminate cno-  
224 NCO- cyanate nco-  
225 SCN thiocyanato radical scn  
226 SCN- thiocyanide anion scn-  
227 BO2 Boron dioxide bo2  
228 BO2- Boron dioxide anion bo2-  
229 BO2+ Boron dioxide cation bo2+  
230 CO2- Carbon dioxide anion co2-  
231 SiO2 silicon dioxide sio2  
232 SCTe Carbon sulfide Telluride scte  
233 NO2- Nitrogen dioxide anion no2-  
234 PO2 Phosphorus dioxide po2  
235 PO2- Phosphorus dioxide anion po2-  
236 O3- Ozone anion o3-  
237 O3+ Ozone cation o3+  
238 TeO2 Tellurium Dioxide teo2  
239 CS2H+ Carbon disulfide, protonated cs2h+  
240 HNCO Isocyanic acid hnco  
241 HOCN cyanic acid hocn  
242 HCO2- formate anion hco2-  
243 HNNO nitrosoazane hnno  
244 HNO2 Nitrous acid hno2  
245 CH2CO+ Ketene cation ch2co+  
246 HCCOH ethynol hccoh  
247 CH2O2 Dioxirane diox  
248 CH2CHO Vinyloxy radical ch2cho  
249 CH3CO Acetyl radical ch3co  
250 CH3CO- Acetyl anion ch3co-  
251 CH2OOH CH2OOH radical ch2ooh  
252 CH3OO methylperoxy radical ch3oo  
253 CH3OO- methylperoxy anion ch3oo-  
254 CH3OO+ methylperoxy cation ch3oo+  
255 CH2CHOH ethenol ch2choh  
256 NH3CHO+ Formamide, N-Protonated nh3cho+  
257 CH3OOH Methyl peroxide ch3ooh  
258 H2OH2CO water formaldehyde dimer h2oh2co  
259 CH3CH2O Ethoxy radical ethoxy  
260 CH3OCH2 methoxymethyl radical ch3och2  
261 CH3CH2OH Ethanol etoh  
262 CH3OCH3 Dimethyl ether meome  
263 CH3OHH2O methanol water dimer ch3ohh2o  
264 H2OCH3OH water methanol dimer h2och3oh  
265 ZnF2 Zinc difluoride znf2  
266 FCN Cyanogen fluoride fcn  
267 ClCN chlorocyanogen clcn  
268 ICN Cyanogen iodide icn  
269 MgCl2 Magnesium dichloride mgcl2  
270 CaCl2 Calcium Chloride cacl2  
271 ZnCl2 Zinc dichloride zncl2  
272 CaBr2 Calcium dibromide cabr2  
273 CaF2 Calcium difluoride caf2  
274 BrNO Nitrosyl bromide brno  
275 INO Nitrosyl iodide ino  
276 CF2- Difluoromethylene anion cf2-  
277 CCl2 dichloromethylene ccl2  
278 CCl2- dichloromethylene anion ccl2-  
279 CCl2+ dichloromethylene cation ccl2+  
280 SiCl2 Dichlorosilylene sicl2  
281 FOO Dioxygen monofluoride radical foo  
282 ClOO chloroperoxy radical cloo  
283 ClOO+ chloroperoxy cation cloo+  
284 ClS2 Sulfur chloride cls2  
285 OBrO Bromine dioxide radical obro  
286 NF2 Difluoroamino radical nf2  
287 F2O Difluorine monoxide f2o  
288 Cl2O Dichlorine monoxide cl2o  
289 BrOCl Bromine hypochlorite brocl  
290 BrOBr Bromine oxide brobr  
291 I3- triiodide i3-  
292 HCCF+ fluoroacetylene cation hccf+  
293 HFCO formyl fluoride hfco  
294 COHCl Formyl chloride cohcl  
295 COHBr Formyl bromide cohbr  
296 BHF2 Difluoroborane bhf2  
297 BHCl2 Borane, dichloro- bhcl2  
298 HOClO Chlorous acid hoclo  
299 CH2FCl fluorochloromethane ch2fcl  
300 CH2FI fluoroiodomethane ch2fi  
301 CH2ClI chloroiodomethane ch2cli  
302 CH2BrI bromoiodomethane ch2bri  
303 CH2I2 Diiodomethane ch2i2  
304 CH2CHF+ fluoroethene cation ch2chf+  
305 C2H3Cl Ethene, chloro- ch2chcl  
306 C2H3Br vinyl bromide c2h3br  
307 C2H3I Vinyl iodide c2h3i  
308 CH3OCl methyl hypochlorite ch3ocl  
309 C2H5F fluoroethane c2h5f  
310 CH3CH2Cl Ethyl chloride c2h5cl  
311 CH3SiFH2 fluoromethylsilane ch3sifh2  
312 C2H5I Ethyl iodide c2h5i  
313 XeF2 Xenon difluoride xef2  
314 C4+ Carbon tetramer cation c4+  
315 C2H3CCH 1-Buten-3-yne c2h3cch  
316 H2CCCCH2 Butatriene h2cccch2  
317 C4H6 Cyclobutene c822355  
318 C4H6 Methylenecyclopropane c6142730  
319 CH2CCHCH3 1,2-Butadiene butad12  
320 CH2CHCHCH2 1,3-Butadiene c106990  
321 CH3CCCH3 2-Butyne c503173  
322 CH3CHCHCH2 methylallyl radical c4h7  
323 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
324 CH3CHCHCH3 2-Butene, (E)- bute2e  
325 CH3CHCHCH3 2-Butene, (Z)- bute2z  
326 B(CH3)3 trimethylborane bme3  
327 Al(CH3)3 trimethyl aluminum tma  
328 C(CH3)3 Tert-butyl radical tbutyl  
329 CH2CH(CH3)2 Isobutyl radical isobutyl  
330 CH3CHCH2CH3 2-Butyl radical butyl2  
331 CH3CH(CH3)CH3 Isobutane isobutane  
332 SiH(CH3)3 trimethylsilane trimsi  
333 C2N2+ Cyanogen cation c2n2+  
334 P4 Phosphorus tetramer p4  
335 HCCCN Cyanoacetylene hcccn  
336 C3H3N acrylonitrile ch2chcn  
337 C3H7N Cyclopropylamine cpram  
338 C3H7N Azetidine azet  
339 C2H8N2 Ethylenediamine ethdiam  
340 CH3NHNHCH3 dimethyl hydrazine dmh  
341 CH3CH(NH2)CH3 2-Propanamine pram2  
342 N(CH3)3 Trimethylamine trimeam  
343 As(CH3)3 trimethyl arsine tmas  
344 Li2O2 dilithium dioxide li2o2  
345 K2O2 dipotassium dioxide k2o2  
346 B2O2 Diboron dioxide b2o2  
347 CO3-- carbonate co3--  
348 NO3 Nitrogen trioxide no3  
349 SO3+ Sulfur trioxide cation so3+  
350 SeO3 selenium trioxide seo3  
351 TeO3 Tellurium trioxide teo3  
352 HCO3- bicarbonate anion hco3-  
353 HSO3 Hydroxysulfonyl radical hso3  
354 C2H2CO cyclopropenone c2h2co  
355 HCCCHO 2-propynal hcccho  
356 C2H2O2+ Ethanedial cation c2h2o2+  
357 H2CO3 Carbonic acid h2co3  
358 H2CS3 thiocarbonic acid h2cs3  
359 H2SO3 Sulfurous acid h2so3  
360 CH3COO- acetate anion ch3coo-  
361 CH3ONO Methyl nitrite ch3ono  
362 H3BO3 Boric acid h3bo3  
363 C3H4O 2-Propyn-1-ol c107197  
364 C3H4O allenol c9000071  
365 C3H4O Cyclopropanone cpone  
366 C3H4O Methylketene c6004440  
367 NH2CONH2+ Urea cation urea+  
368 NH2CSNH2 Thiourea thiourea  
369 C2H4O2 1,3-dioxetane c2h4o2  
370 CH3COOH Acetic acid ch3cooh  
371 CH3OCHO methyl formate ch3ocho  
372 CHOCH2OH hydroxy acetaldehyde haa  
373 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
374 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
375 HCOOHH2O Formic acid water dimer hcoohh2o  
376 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
377 CH3CONH2 Acetamide acetamide  
378 C2H5OO ethylperoxy radical c2h5oo  
379 C3H6O Propylene oxide prox  
380 CH3COCH3 Acetone acetone  
381 CH3COCH3- acetone anion ch3coch3-  
382 C3H6S Thietane thietane  
383 C3H6S Thiirane, methyl- methiirane  
384 CH3CSCH3 Thioacetone ch3csch3  
385 C2H6O2 1,2-Ethanediol ethdiol  
386 CH3OOCH3 dimethylperoxide dmp  
387 CH3SOCH3 Dimethyl sulfoxide dmso  
388 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
389 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
390 CH3COHCH3+ acetone, protonated acetoneh+  
391 CH3CHOHCH3 Isopropyl alcohol isoproh  
392 CH3OC2H5 Ethane, methoxy- etome  
393 C3H7SH 1-Propanethiol prsh  
394 CH3CHSHCH3 2-Propanethiol isoprsh  
395 CH3SCH2CH3 Ethane, (methylthio)- etsme  
396 H2OCH3OCH3 water dimethylether dimer h2och3och3  
397 Na2F2 Sodium Fluoride Dimer na2f2  
398 Na2Cl2 Disodium dichloride na2cl2  
399 C2F2 difluoroacetylene c2f2  
400 C2Cl2 dichloroacetylene c2cl2  
401 ClNO2 Nitryl chloride clno2  
402 BrONO Bromine nitrite brono  
403 N2F2 (Z)-Difluorodiazene n2f2_z  
404 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
405 COFCl Carbonic chloride fluoride cofcl  
406 CCl2O Phosgene cl2co  
407 COBr2 Carbonic dibromide cobr2  
408 BF3- Borane, trifluoro- anion bf3-  
409 AlF2Cl Aluminum chloride difluoride alclf2  
410 ScF3 Scandium trifluoride ScF3  
411 AlFCl2 Aluminum dichloride fluoride alcl2f  
412 AlCl3 Aluminum trichloride alcl3  
413 AlBr3 Aluminum Bromide albr3  
414 ClO3 Chlorine trioxide clo3  
415 ClO3- chlorate anion clo3-  
416 BrO3- Bromate anion bro3-  
417 CF3 Trifluoromethyl radical cf3  
418 CCl3 Trichloromethyl radical ccl3  
419 CCl3- Trichloromethyl anion ccl3-  
420 CCl3+ Trichloromethyl cation ccl3+  
421 SiCl3 trichlorosilyl radical sicl3  
422 SiCl3+ trichlorosilyl cation sicl3+  
423 ClOOCl Dichlorine dioxide cloocl  
424 FSSF Difluorodisulfane fssf  
425 S2F2 Thio-thionyl fluoride s2f2  
426 SOCl2 thionyl chloride socl2  
427 SeOCl2 selenium oxychloride seocl2  
428 PF3 Phosphorus trifluoride pf3  
429 AsF3 Arsenic trifluoride asf3  
430 PCl3 Phosphorus trichloride pcl3  
431 SbF3 Antimony Trifluoride sbf3  
432 SbCl3 Antimony Trichloride sbcl3  
433 AsBr3 Arsenic tribromide asbr3  
434 NI3 Nitrogen triiodide ni3  
435 PI3 Phosphorus triiodide pi3  
436 ClSSCl Disulfur dichloride s2cl2  
437 BrF3 Bromine trifluoride brf3  
438 IF3 iodone trifluoride if3  
439 CHF2Cl difluorochloromethane chf2cl  
440 CHFCl2 fluorodichloromethane chfcl2  
441 CDCl3 trichloromethane-d cdcl3  
442 CHCl3 Chloroform chcl3  
443 SiHCl3 Trichlorosilane sihcl3  
444 CHF2I difluoroiodomethane chf2i  
445 CHFClI fluorochloroiodomethane chfcli  
446 CHCl2I dichloroiodomethane chcl2i  
447 CHClBr2 Methane, dibromochloro- chclbr2  
448 CHBr3 bromoform chbr3  
449 CHI3 Iodoform chi3  
450 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
451 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
452 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
453 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
454 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
455 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
456 C2H2Br2 1,1-dibromoethene c2h2br2  
457 CH2FCHO Fluoroacetaldehyde ch2fcho  
458 CH3COF Acetyl fluoride ch3cof  
459 CH2ClCHO chloroacetaldehyde ch2clcho  
460 CH3COCl Acetyl Chloride ch3cocl  
461 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
462 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
463 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
464 CH2CFCH3 2-fluoropropene 2fpro  
465 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
466 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
467 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
468 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
469 CH3CH2CH2Br n-propyl bromide prbr  
470 CH3CHBrCH3 i-propyl bromide iprbr  
471 C3H9O+ trimethyl oxonium cation c3h9o+  
472 C5H5 cyclopentadienyl radical c5h5  
473 C5H5- cylopentadienyl anion c5h5-  
474 C5H6 1,3-Cyclopentadiene c542927  
475 C5H6 1-Buten-3-yne, 2-methyl- c78808  
476 C5H6 3-Penten-1-yne, (E)- c2004695  
477 C5H6 3-Penten-1-yne, (Z)- c1574409  
478 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
479 C5H6 Cyclopropylacetylene c6746947  
480 C5H7 1,3-pentadienyl radical pdyl  
481 C5H7 cyclopentenyl radical cpyl  
482 C5H8 1,2-Butadiene, 3-methyl- c598254  
483 C5H8 1,2-Pentadiene c591957  
484 C5H8 1,3-Butadiene, 2-methyl- c78795  
485 C5H8 1,3-Pentadiene, (E)- c2004708  
486 C5H8 1,3-Pentadiene, (Z)- c1574410  
487 C5H8 1,4-Pentadiene c591935  
488 C5H8 1-pentyne a1pentyne  
489 C5H8 2,3-Pentadiene c591968  
490 C5H8 Cyclobutane, methylene- c1120565  
491 C5H8 Cyclopentene c142290  
492 CH3CCCH2CH3 2-Pentyne 2pentyne  
493 C5H10 1-Butene, 2-methyl- c563462  
494 C5H10 2-Butene, 2-methyl- c513359  
495 C5H10 2-Pentene, (E)- c646048  
496 C5H10 2-Pentene, (Z)- c627203  
497 C5H10 Cyclopentane c287923  
498 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
499 CH2CHCH2CH2CH3 1-pentene pentene  
500 C5H11 2-Methylbut-2-yl radical c4348350  
501 C5H12 Butane, 2-methyl- buta2  
502 C5H12 Pentane pentane  
503 C5H12 Propane, 2,2-dimethyl- neopentane  
504 Si(CH3)4 tetramethylsilane tms  
505 N2O3 Dinitrogen trioxide n2o3  
506 C3H2N2 Malononitrile c3h2n2  
507 CH2N4 1H-Tetrazole 1htz  
508 C2H3N3 1H-1,2,4-Triazole c288880  
509 C3H4N2 1H-Pyrazole 1hpyraz  
510 C3H4N2 4H-Imidazole imid4h  
511 C4H5N (E)-2-Butenenitrile c627269  
512 C4H5N (Z)-2-Butenenitrile c1190767  
513 C4H5N 2H-pyrrole pyrrole2  
514 C4H5N 3H-pyrrole pyrrole3  
515 C4H5N Cyclopropanecarbonitrile c5500210  
516 CH2CHCH2CN Allylcyanide ch2chch2cn  
517 C3H6N2 3-Aminopropionitrile c151188  
518 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
519 CH3CH2CH2CN Butanenitrile c109740  
520 C5H8 Bicyclo[2.1.0]pentane c185944  
521 C5H8 Spiropentane c157404  
522 C4H9N Cyclobutylamine cbam  
523 C4H9N Pyrrolidine pyrrolidine  
524 C3H10N2 1,2-Diaminopropane diampr12  
525 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
526 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
527 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
528 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
529 NH(C2H5)2 diethylamine dea  
530 C3O2+ Carbon suboxide cation c3o2+  
531 CaCO3 Calcium Carbonate caco3  
532 PO4--- phosphate po4---  
533 SO4-- sulfate so4--  
534 HSO4- bisulfate anion hso4-  
535 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
536 CHOCOOH oxo acetic acid oaa  
537 H2SO4 Sulfuric acid h2so4  
538 H2SeO4 Selenic acid h2seo4  
539 C3H3NO Oxazole oxazole  
540 CH3C(O)OO acetyl peroxy radical ch3coo2  
541 CH3NO3 Methyl nitrate ch3no3  
542 H3PO4 Phosphoric Acid h3po4  
543 C4H4O Furan furan  
544 C4H4O+ Furan cation furan+  
545 C4H4S Thiophene furans  
546 C3H4O2 β–Propiolactone beta  
547 C3H4O2 2-Propenoic acid propenoic2  
548 C3H4O2 Methyl glyoxal megly  
549 C3H4O2 propanedial propanedial  
550 C3H4O2 propenalol propenalol  
551 HOCHCCHOH allenediol aldiol  
552 C2H4O3 trioxolane124 triox  
553 HOCH2COOH Hydroxyacetic acid hac  
554 CH2CHCONH2 Acrylamide c79061  
555 CH3OCH2CN Methoxyacetonitrile c1738369  
556 CH5N3S Hydrazinecarbothioamide c79196  
557 H2NCH2COOH Glycine glycine  
558 CH3SO2NH2 methanesulfonamide ch3so2nh2  
559 C4H6O cis-2-butenal butenal2c  
560 C4H6O Cyclobutanone cbutone  
561 C4H6O Furan, 2,3-dihydro- furan23h  
562 C4H6O Furan, 2,5-dihydro- furan25h  
563 CH2CHOCHCH2 Vinyl ether vinylether  
564 CHOCHCHCH3 2-Butenal butenal2  
565 C4H6S Thiophene, 2,3-dihydro- thiop23h  
566 C4H6S Thiophene, 2,5-dihydro- thiop25h  
567 C2H6N2O Urea, methyl- c598505  
568 C3H6O2 1,3-Dioxolane dioxolane  
569 CH3CH2COOH Propanoic Acid propanoic  
570 CH3COOCH3 methyl acetate aame  
571 CH3SSSCH3 dimethyl trisulfide c2h6s3  
572 C3H7NO dimethylformamide dmf  
573 C3H7NO Propanamide propanam  
574 C2H3OC2H5 Ethene, ethoxy- c109922  
575 C4H8O Cyclobutanol c2919235  
576 C4H8O Furan, tetrahydro- thf  
577 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
578 CH3COCH2CH3 2-Butanone buta2one  
579 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
580 CHOCH2CH2CH3 Butanal butanal  
581 C3H8O2 1,3-Propanediol c504632  
582 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
583 C3H8O2 Methane, dimethoxy- c109875  
584 C3H8O2 Propylene glycol c57556  
585 C3H8S2 1,3-Propanedithiol c109808  
586 C4H10O 1-Butanol butanol1  
587 C4H10O 1-Propanol, 2-methyl- c78831  
588 C4H10O 2-Butanol, (.+/-.)- butanol2  
589 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
590 C4H10O Ethoxy ethane etoet  
591 C4H10O Propane, 2-methoxy- c598538  
592 C4H10O+ 1-Butanol cation butanol1+  
593 C2H5SC2H5 Diethyl sulfide etset  
594 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
595 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
596 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
597 FNO3 Fluorine nitrate fno3  
598 ClONO2 Chlorine nitrate clono2  
599 TiCl4 Titanium tetrachloride ticl4  
600 ClO4- perchlorate anion clo4-  
601 BF4- tetrafluoroboron anion bf4-  
602 ClFO3 Perchloryl fluoride clfo3  
603 SO2Cl2 Sulfuryl chloride so2cl2  
604 F3NO Nitrogen trifluoride oxide f3no  
605 F3PO Phosphoryl fluoride pf3o  
606 Cl3PO Phosphoryl chloride pcl3o  
607 CF4 Carbon tetrafluoride cf4  
608 SiF4 Silicon tetrafluoride sif4  
609 CFCl3 Trichloromonofluoromethane cfcl3  
610 CCl4 Carbon tetrachloride ccl4  
611 CCl4+ Carbon tetrachloride cation ccl4+  
612 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
613 SiCl4 Silane, tetrachloro- sicl4  
614 CF3I trifluoroiodomethane cf3i  
615 CBrCl3 Methane, bromotrichloro- cbrcl3  
616 CBr2F2 Methane, dibromodifluoro- cbr2f2  
617 GeCl4 Germanium Tetrachloride gecl4  
618 CCl3I trichloroiodomethane ccl3i  
619 CFBr3 fluorotribromomethane cfbr3  
620 CFClBrI fluorochlorobromoiodomethane cfclbri  
621 CF2I2 difluorodiiodomethane cf2i2  
622 CBr4 Carbon tetrabromide cbr4  
623 CCl2I2 dichlorodiiodomethane ccl2i2  
624 SiBr4 Silicon tetrabromide sibr4  
625 CBr3I tribromoiododmethane cbr3i  
626 CI4 tetraiodomethane ci4  
627 SiI4 silicon tetraiodide sii4  
628 ClOF3 Chlorine trifluoride oxide clof3  
629 C2HF3 Trifluoroethylene c2hf3  
630 C2HF3+ Trifluoroethylene cation c2hf3+  
631 CHClCCl2 Trichloroethylene chclccl2  
632 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
633 HClO4 perchloric acid hclo4  
634 HSO3F Fluorosulfonic acid hso3f  
635 CHClCCHCl 1,3-dichloroallene chclcchcl  
636 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
637 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
638 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
639 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
640 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
641 SiCl3CH3 methyltrichlorosilane sicl3ch3  
642 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
643 NH3BCl3 Amminetrichloroboron nh3bcl3  
644 C3H5ClO Oxirane, (chloromethyl)- c106898  
645 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
646 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
647 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
648 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
649 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
650 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
651 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
652 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
653 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
654 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
655 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
656 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
657 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
658 C4H9F 1-fluorobutane butaf1  
659 CH3CHFCH2CH3 2-fluorobutane butaf2  
660 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
661 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
662 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
663 XeF4 Xenon tetrafluoride xef4  
664 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
665 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
666 C6H4 Benzyne benzyne  
667 C6H5 phenyl phenyl  
668 C6H6 1,2,4,5-Hexatetraene ht1245  
669 C6H6 2,4-Hexadiyne hexadiyne  
670 C6H6 3,4-Dimethylenecyclobutene cb34m  
671 C6H6 Benzene benzene  
672 C6H6 Hexa-1,5-diene-3-yne hdy153  
673 C6H6+ Benzene cation c6h6+  
674 C6H8 (E)-hexa-1,3,5-triene c821078  
675 C6H8 (E)-hexa-2,3,4-triene c59660650  
676 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
677 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
678 C6H8 1,3-Cyclohexadiene cyhexadiene13  
679 C6H8 1,4-Cyclohexadiene cyhexadiene14  
680 C6H8 3-Methylenecyclopentene c930267  
681 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
682 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
683 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
684 C6H10 1,3-Hexadiene, (E)- hexdi13e  
685 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
686 C6H10 1,4-Hexadiene, (E)- hexdi14t  
687 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
688 C6H10 1,5-Hexadiene c592427  
689 C6H10 1-Butyne, 3,3-dimethyl- c917920  
690 C6H10 1-Hexyne hexyne1  
691 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
692 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
693 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
694 C6H10 2-Hexyne c764352  
695 C6H10 3-Hexyne hexyne3  
696 C6H10 cyclohexene cyclohexene  
697 C6H10 Cyclopentene, 1-methyl- c693890  
698 C6H10 Cyclopentene, 3-methyl- c1120623  
699 C6H10 Cyclopentene, 4-methyl- c1759815  
700 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
701 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
702 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
703 C6H12 (E)-2-Hexene e2hexene  
704 C6H12 (E)-3-methylpent-2-ene c616126  
705 C6H12 (E)-hex-3-ene e3hexene  
706 C6H12 (Z)-3-methylpent-2-ene c922623  
707 C6H12 (Z)-hex-2-ene z2hexene  
708 C6H12 (Z)-hex-3-ene z3hexene  
709 C6H12 2,3-dimethylbut-1-ene c563780  
710 C6H12 2,3-dimethyl-but-2-ene tmeet  
711 C6H12 3-methylenepentane c760214  
712 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
713 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
714 C6H12 Cyclohexane cyclohexane  
715 C6H12 Cyclopentane, methyl- c96377  
716 C6H12 Ethylcyclobutane c4806615  
717 C6H12 hex-1-ene hexene1  
718 C6H14 Butane, 2,2-dimethyl- buta22  
719 C6H14 Butane, 2,3-dimethyl- buta23  
720 C6H14 Hexane hexane  
721 C6H14 Pentane, 2-methyl- penta2  
722 C6H14 Pentane, 3-methyl- penta3  
723 C4N2 2-Butynedinitrile c4n2  
724 C2H2N4 sym-tetrazine ttz  
725 C3H3N3 1,3,5-Triazine triazine135  
726 CH3N5 5-Aminotetrazole c4418615  
727 C4H4N2 1,3-Diazine diazine13  
728 C4H4N2 Pyrazine pyrazine  
729 C4H4N2 Pyridazine pyridazine  
730 C4H4N2 Succinonitrile c110612  
731 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
732 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
733 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
734 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
735 C5H5N E-2,4-pentadienenitrile bdcn  
736 C5H5N Pyridine pyridine  
737 B3N3H6 borazine borazine  
738 C6H6 Fulvene fulvene  
739 C4H6N2 1H-Imidazole, 2-methyl- c693981  
740 C5H7N (E)-2-Pentenenitrile c26294984  
741 C5H7N (E)-3-Pentenenitrile c16529661  
742 C5H7N (Z)-2-Pentenenitrile c25899507  
743 C5H7N 1H-Pyrrole, 1-methyl- c96548  
744 C5H7N Cyclobutanecarbonitrile c4426113  
745 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
746 C5H9N Butanenitrile, 2-methyl- c18936179  
747 C5H9N Pentanenitrile c110598  
748 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
749 C6H10 Bicyclo[3.1.0]hexane c285585  
750 C5H11N Cyclopentanamine cypentam  
751 C5H11N Piperidine piper  
752 C4H12N2 1,2-Butanediamine c4426486  
753 C4H12N2 2-Methyl-1,2-propanediamine c811938  
754 Li2CO3 Lithium Carbonate li2co3  
755 MgSO4 Magnesium Sulfate mgso4  
756 C2H2O4 Oxalic Acid oxalic  
757 C2H3NO3 Oxamic acid oxamic  
758 C4H4O2 2(5H)-Furanone furanone  
759 C4H4O2 2-Oxetanone, 4-methylene- c674828  
760 C2H4N2O2 Oxalamide oxalamide  
761 C2H4N2S2 Ethanedithioamide c79403  
762 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
763 C3H4S3 1,3-Dithiolane-2-thione c822388  
764 C2H4O4 Formic acid dimer fadimer  
765 C4H5NO 3-Methylisoxazole isox3m  
766 C4H5NO Isoxazole, 5-methyl- c5765446  
767 C4H5NS 4-Methylthiazole c693958  
768 C2H5NO3 Nitric acid, ethyl ester c625581  
769 C5H6O 2-methylfuran furan2m  
770 C5H6O 3-Methylfuran furan3m  
771 C5H6S Thiophene, 2-methyl- c554143  
772 C5H6S Thiophene, 3-methyl- c616444  
773 C4H6O2 2,3-Butanedione c431038  
774 C4H6O2 2-Propenoic acid, methyl ester c96333  
775 C4H6O2 Crotonic Acid crot  
776 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
777 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
778 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
779 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
780 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
781 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
782 C4H6OS Vinyl sulfoxide c1115157  
783 CH6N4S Carbonothioic dihydrazide thiacarb  
784 C2H6N2O2 (E)-Azodioxymethane c37765154  
785 C2H6N2O2 Dimethylnitroamine c4164287  
786 C3H6S3 1,3,5-Trithiane c3h6s3  
787 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
788 C2H6O3S Sulfurous acid, dimethyl ester c616422  
789 C4H7NO 2-Pyrrolidinone c616455  
790 C4H7NO Ethoxyacetonitrile etoaccn  
791 C4H7NO Methacrylamide c79390  
792 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
793 HCONH2CN2H4 formamide aminomethanimine dimer d13  
794 C3H7ONO Propyl nitrite prono  
795 CH3CH(CH3)ONO Isopropyl nitrite c541424  
796 CH3CH(NH2)COOH Alanine alanine  
797 CH3NHCH2COOH Sarcosine sarcosine  
798 NH2CH2CH2COOH β–alanine betaalanine  
799 NH2COOC2H5 Urethane urethane  
800 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
801 C5H8O Cyclopentanone c120923  
802 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
803 C5H8O Methyl cyclopropyl ketone c765435  
804 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
805 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- c96311  
806 NH2CONHC2H5 Urea, ethyl- c625525  
807 C4H8O2 1,3-Dioxane dioxan13  
808 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
809 C4H8O2 1,4-Dioxane dioxan14  
810 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
811 C4H8O2 Ethyl acetate c141786  
812 C4H8OS s-Ethyl thioacetate c625605  
813 C3H8O3 1,2,3-Propanetriol glycerin  
814 C3H8O2S (Methylsulfonyl)ethane c594434  
815 C4H9NO Butanamide c541355  
816 C4H9NO Propanamide, 2-methyl- c563837  
817 C5H10O 2-Butanone, 3-methyl- c563804  
818 C5H10O 2H-Pyran, tetrahydro- c142687  
819 C5H10O 2-Pentanone mpk  
820 C5H10O 3-Pentanone dek  
821 C5H10O Cyclopentanol c96413  
822 C5H10O Oxetane, 3,3-dimethyl- c6921353  
823 C5H10O Pentanal pal  
824 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
825 C5H10S 3-Ethylthio-1-propene c5296628  
826 C5H10S Cyclopentanethiol c1679078  
827 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
828 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
829 C4H10O2 1,1-Dimethoxyethane c534156  
830 C4H10O2 1,3-Butanediol budiol13  
831 C4H10O2 1,4-Butanediol budiol14  
832 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
833 C4H10OS Diethyl sulfoxide c70291  
834 C4H10S2 1,4-Butanedithiol budisl14  
835 C4H11NO Diethylhydroxylamine c3710847  
836 C5H12O 1-Butanol, 2-methyl- c137326  
837 C5H12O 1-Butanol, 3-methyl- c123513  
838 C5H12O 1-Pentanol pentanol1  
839 C5H12O 2-Butanol, 3-methyl- c598754  
840 C5H12O 2-Pentanol peol2  
841 C5H12O 3-Pentanol pentan3ol  
842 C5H12O Butane, 1-methoxy- meobu  
843 C5H12O Propane, 1-ethoxy- proet  
844 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
845 C5H12S 1-Butanethiol, 2-methyl- c1878188  
846 C5H12S 1-Butanethiol, 3-methyl- c541311  
847 C5H12S 1-Pentanethiol c110667  
848 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
849 C5H12S 2-Butanethiol, 2-methyl- c1679090  
850 C5H12S 2-Butanethiol, 3-methyl- c2084186  
851 C5H12S Butane, 1-(methylthio)- c628295  
852 C5H12S Ethyl propyl sulfide c4110503  
853 C5H12S Propane, 2-(ethylthio)- c5145993  
854 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
855 ClCOClCO Oxalyl chloride oxcl  
856 CF3CN Acetonitrile, trifluoro- cf3cn  
857 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
858 B2F4 Diboron tetrafluoride b2f4  
859 C2F4 Tetrafluoroethylene c2f4  
860 C2F4+ Tetrafluoroethylene cation c2f4+  
861 C2FCl3 fluorotrichloroethene c2fcl3  
862 C2Cl4 Tetrachloroethylene c2cl4  
863 C2Br4 tetrabromoethene c2br4  
864 CF3OF Trifluoromethylhypofluorite cf3of  
865 SOF4 Sulfur tetrafluoride oxide sof4  
866 PF5 Phosphorus pentafluoride pf5  
867 AsF5 Arsenic pentafluoride asf5  
868 PCl5 Phosphorus pentachloride pcl5  
869 SF5+ pentafluoro sulfur cation sf5+  
870 SbCl5 Antimony pentachloride sbcl5  
871 BrF5 bromine pentafluoride brf5  
872 ClF5 chlorinepentafluoride clf5  
873 IF5 pentafluoroiodine if5  
874 CF3CHO trifluoroacetaldehyde cf3cho  
875 CCl3CHO trichloroacetaldehyde ccl3cho  
876 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
877 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
878 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
879 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
880 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
881 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
882 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
883 CF3COOH trifluoroacetic acid cf3cooh  
884 C4H3ClO Furan, 2-chloro fur2cl  
885 C4H3ClO Furan,3-chloro fur3cl  
886 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
887 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
888 C4H8Cl2 1,4-Dichlorobutane c110565  
889 C4H8Cl2 Butane, 1,2-dichloro- c616217  
890 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
891 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
892 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
893 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
894 C5H11Cl Pentane, 1-chloro- pencl1  
895 C6H5CH2 benzyl radical benzyl  
896 C7H7 cycloheptatrienyl radical c7h7  
897 C6H5CH3 toluene toluene  
898 C7H8 cycloheptatriene cht  
899 C7H8 Norbornadiene norbor  
900 C7H8 Quadricyclane qucy  
901 C7H12 Norbornane nor  
902 C7H14 cycloheptane c7h14  
903 C7H16 2-methylhexane 2mhex  
904 C7H16 3-methylhexane hex3m  
905 C7H16 heptane heptane  
906 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
907 C6H7N 2-Methylpyridine mp  
908 C6H5NH2 aniline aniline  
909 C6H13N 2-Methylpiperidine pip2m  
910 C6H13N cyclohexanamine cham  
911 C6H15N triethylamine tea  
912 N2O5 Dinitrogen pentoxide n2o5  
913 C4H2O3 Maleic Anhydride malan  
914 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
915 C5H4O2 furfural furfural  
916 C6H5O phenoxy radical phenoxy  
917 C5H5NO 2(1H)-Pyridinone c72762006  
918 C5H5NO 2(3H)-Pyridinone c9000048  
919 C5H5NO 2(5H)-Pyridinone c9000037  
920 C5H5NO 2-Pyridinol c109104  
921 C5H5NO 3(2H)-Pyridinone c9000004  
922 C5H5NO 3(4H)-Pyridinone c9000026  
923 C5H5NO 3(6H)-Pyridinone c9000015  
924 C5H5NO 3-Pyridinol c109002  
925 C5H5NO 4(1H)-Pryidinone c9000060  
926 C5H5NO 4(3H)-Pryidinone c9000059  
927 C5H5NO 4-Pyridinol c626642  
928 C6H5OH phenol phenol  
929 C6H6O 2,4-Cyclohexadienone c24599573  
930 C6H6O 2,5-Cyclohexadienone c5664335  
931 C6H5SH Benzenethiol phsh  
932 HO2CCHNH2CH2OH Serine serine  
933 C5H8O2 Acetylacetone acac  
934 C4H8O2S Sulfolane sulfolane  
935 CH(C2H3)3 trivinyl methane tvm  
936 C6H10O cyclohexanone chexo  
937 C6H12O hexanal c6h12o  
938 C3H7OC3H7 di-n-propyl ether propr  
939 CF3COF trifluoroacetyl fluoride cf3cof  
940 CF3COCl trifluoroacetyl chloride cf3cocl  
941 PF6 Hexafluorophosphate neutral pf6  
942 PF6- Hexafluorophosphate ion pf6-  
943 SeF6 Selenium hexafluoride sef6  
944 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
945 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
946 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
947 CCl3CHCl2 pentachloroethane ccl3chcl2  
948 C6H5F Fluorobenzene bzf  
949 C6H5Cl chlorobenzene bzcl  
950 C6H5Br bromobenzene bzbr  
951 C8H6 Calicene calicene  
952 C6H5CCH phenylacetylene phac  
953 C8H6 benzocyclobutadiene bcbd  
954 C8H6 Pentalene pentalene  
955 C6H5CHCH2 Styrene styrene  
956 C8H8 cubane cubane  
957 C8H8 cyclooctatetraene cot  
958 C6H5CH2CH3 Ethylbenzene etbz  
959 CH3C6H4CH3 meta-xylene mxylene  
960 CH3C6H4CH3 paraxylene pxylene  
961 C8H14 Bicyclo[2.2.2]octane bico222  
962 C8H16 cyclooctane cyclooct  
963 (CH3)3CC(CH3)3 tetramethylbutane tmb  
964 C8H18 Octane c8h18  
965 C6H5CN phenyl cyanide phcn  
966 C6H12N2 Triethylenediamine ted  
967 C4O4-- squarate dianion c4o4--  
968 S8 Octasulfur s8  
969 C6H4O2 parabenzoquinone pbq  
970 C4H4N2O2 Uracil uracil  
971 C6H5OCH3 Anisole anisole  
972 C5H9NO2 Proline proline  
973 C6H12O2 Methyl pivalate c598981  
974 C6H12O2 Hexanoic acid hexa  
975 C4F4 tetrafluorcyclobutadiene c4f4  
976 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
977 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
978 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
979 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
980 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
981 C2F6 hexafluoroethane c2f6  
982 IF7 Iodine heptafluoride if7  
983 C6H4F2 metadifluorobenzene mdfb  
984 C6H4F2 orthodifluorobenzene odfb  
985 C6H4Cl2 1,2-dichlorobenzene dcb12  
986 C6H4Cl2 1,3-dichlorobenzene dcb13  
987 C6H4Cl2 1,4-dichlorobenzene dcb14  
988 C9H8 Indene indene  
989 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
990 C9H12 n-propyl benzene prbz  
991 C9H20 Nonane nonane  
992 C(CN)4 tetracyanomethane c5n4  
993 C5H4N4 purine purine  
994 C8H7N Indole indole  
995 C3H3N3O3 cyanuric acid cyanuric  
996 C6H5NO2 Nitrobenzene c6h5no2  
997 C6H5COOH benzoic acid benzo  
998 CH3COC6H5 acetophenone acph  
999 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1000 C6H3F3 Benzene trifluoride 123 bzf3a  
1001 C8H18O 1-Octanol octanol  
1002 C10H8 Azulene azu  
1003 C10H16 adamantane adamantane  
1004 C6N4 Tetracyanoethylene tcne  
1005 C6N4- tetracyanoethylene anion tcne-  
1006 C10H22 Decane decane  
1007 C4F6 perfluorobutadiene c4f6  
1008 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1009 C3F8 perfluoropropane c3f8  
1010 Fe(CO)5 Iron pentacarbonyl ipc  
1011 Fe(C5H5)2 ferrocene fecp2  
1012 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1013 C12H8 Acenaphthylene acenaph  
1014 C12H8 biphenylene biph  
1015 C12H10 biphenyl biphenyl  
1016 C12H10 Heptalene heptalene  
1017 C6H12O6 Inositol inositol  
1018 C6F6 hexafluorobenzene c6f6  
1019 S2F10 disulphur decafluoride s2f10  
1020 C13H10 Fluorene fluorene  
1021 C14H10 Anthracene anth  
1022 C14H10 Phenanthrene phenanthrene  
1023 C12H10N2 azobenzene azobenzene  
1024 C16H10 Pyrene pyrene  
1025 C18H12 Tetracene tetracene  
1026 C19H16 Triphenylmethane tpm  
1027 C24H12 Coronene coronene  
1028 C60 Buckminsterfullerene c60