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List of which calculations are completed at CCSD=FULL /6-31G*

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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 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 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 MgH magnesium monohydride 2ΣC∞v
28 CaH Calcium monohydride 2ΣC∞v
29 CaH+ Calcium monohydride cation 2ΣC∞v
30 TiH Titanium monohydride 4ΦC∞v
31 ZnH+ Zinc, protonated   
32 BeH2 beryllium dihydride 1ΣgD∞h
33 BeH2+ Beryllium dihydride cation 2ΣC∞v
34 BeH2+ Beryllium dihydride cation 2ΣuD∞h
35 BeH2+ Beryllium dihydride cation   
36 MgH2 magnesium dihydride 1ΣgD∞h
37 B Boron atom 2PKh
38 B Boron atom 4PKh
39 B+ Boron atom cation 1SKh
40 Al Aluminum atom 2PKh
41 Al- Aluminum atom anion 3PKh
42 Al+ Aluminum atom cation 1SKh
43 Sc Scandium atom 2DKh
44 Sc+ Scandium cation 3DKh
45 Ga Gallium atom 2P 
46 Ga- Gallium atom anion 3POh
47 Ga+ Gallium atom cation 1S 
48 BH Boron monohydride 1ΣC∞v
49 BH Boron monohydride 3ΠC∞v
50 BH- boron monohydride anion 4ΣC∞v
51 ScH Scandium monohydride 1ΣC∞v
52 ScH+ Scandium monohydride cation 2ΣC∞v
53 GaH Gallium monohydride 1ΣC∞v
54 GaH+ Gallium monohydride cation 2ΣC∞v
55 BH2- boron dihydride anion 3B1C2v
56 BH2- boron dihydride anion 1A1C2v
57 BH2+ Boron dihydride cation 1ΣgD∞h
58 BH3 boron trihydride 1A1'D3h
59 BH3+ boron trihydride cation 2B2C2v
60 BH3+ boron trihydride cation  C2v
61 AlH3 aluminum trihydride 1A1'D3h
62 AlH3- aluminum trihydride anion  C3v
63 ScH3 Scandium trihydride 1A1'D3h
64 ScH3 Scandium trihydride 1A1C3v
65 GaH3 Gallium trihydride 1A1'D3h
66 BH4 borohydride 2B2C2v
67 BH4- borohydride anion 1A1Td
68 C Carbon atom 3P0Kh
69 C Carbon atom 3P1Kh
70 C- Carbon atom anion 2DKh
71 C+ Carbon atom cation 2PKh
72 Si Silicon atom 3PKh
73 Si Silicon atom 1SKh
74 Si- Silicon atom anion 4SKh
75 Si+ Silicon atom cation 2PKh
76 Ge Germanium atom 3PKh
77 Ge- Germanium anion 4SKh
78 Ge+ Germanium cation 2PKh
79 CH Methylidyne 2Π1/2C∞v
80 SiH Silylidyne 2ΠC∞v
81 SiH- silicon monohydride anion 3ΣC∞v
82 SiH+ silicon monohydride cation 1ΣC∞v
83 GeH germylidene 2ΠC∞v
84 GeH+ Germaniun monohyrdide cation 1ΣC∞v
85 CH2 Methylene 3B1C2v
86 CH2 Methylene 3ΣGD∞h
87 CH2 Methylene 1A1C2v
88 CH2- methylene anion 2B1C2v
89 CH2+ methylene cation 2A1C2v
90 CH2+ methylene cation 2ΠD∞h
91 SiH2 silicon dihydride 1A1C2v
92 SiH2 silicon dihydride 3B1C2v
93 GeH2 germylene 1A1C2v
94 GeH2- germylene anion 2B1C2v
95 CH3 Methyl radical 2A1D3h
96 CH3- methyl anion 1A1C3v
97 CH3+ methyl cation 1A1'D3h
98 SiH3 Silyl radical 2A1C3v
99 SiH3+ Silyl cation 1A1'D3h
100 GeH3 Germyl radical 2A1C3v
101 GeH3+ germyl cation 1A1'D3h
102 CD4 methane-d4 1A1Td
103 CH2D2 methane-d2 1A1C2v
104 CH3D methane-d 1A1C3v
105 CH4 Methane 1A1Td
106 CH4- Methane anion 2A1Td
107 CH4- Methane anion 2A1C3v
108 CHD3 methane-d3 1A1C3v
109 SiH2D2 silane-d2   
110 SiH4 Silane 1A1Td
111 GeH4 Germane 1A1Td
112 SiH5+ Silane, protonated   
113 N Nitrogen atom 4SKh
114 N Nitrogen atom 2DKh
115 N+ Nitrogen atom cation 3PKh
116 P Phosphorus atom 4SKh
117 V Vanadium atom 4FKh
118 V+ Vanadium atom cation 5DKh
119 As Arsenic atomic 4SKh
120 As- Arsenic anion 3PKh
121 As+ Arsenic cation 3PKh
122 PH phosphorus monohydride 3Σ-C∞v
123 AsH Arsenic monohydride 3ΣC∞v
124 AsH Arsenic monohydride 1ΣC∞v
125 AsH+ Arsenic monohydride cation 2ΠC∞v
126 NH2 Amino radical 2B1C2v
127 NH2+ Amino cation 3B1C2v
128 NH2+ Amino cation 1A1C2v
129 AsH2+ Arsenic dihydride cation 1A1C2v
130 NH3 Ammonia 1A1C3v
131 NH3- Ammonia anion 2A1C3v
132 NH3+ ammonia cation 2A2"D3h
133 PH3 Phosphine 1A1C3v
134 PH3+ Phosphine cation 2A1C3v
135 AsH3 Arsine 1A1C3v
136 AsH3+ Arsine cation 2A1C3v
137 AsH4+ Arsonium   
138 NH4 Ammonium radical   
139 NH4+ ammonium cation 1A1Td
140 PH4 Phosphoranyl radical   
141 PH4+ phosphonium cation   
142 O Oxygen atom 3SKh
143 O+ Oxygen atom cation 4SKh
144 S Sulfur atom 3PKh
145 S Sulfur atom   
146 S- Sulfur atom anion 2PKh
147 S+ Sulfur atom cation 4SKh
148 Se Selenium atom 3PKh
149 Se- Selenium atom anion 2PKh
150 Se+ Selenium atom cation 4SKh
151 OH Hydroxyl radical 2ΠC∞v
152 OH- hydroxide anion 1ΣC∞v
153 OH+ hydoxyl cation 3ΣC∞v
154 DS Mercapto-d 2ΠC∞v
155 HS Mercapto radical 2ΠC∞v
156 HS- mercapto anion 1ΣC∞v
157 HS+ sulfur monohydride cation 3ΣC∞v
158 CrH Chromium hydride 6ΣC∞v
159 CrH+ Chromium hydride cation 5ΣC∞v
160 HSe Selenium monohydride 2ΠC∞v
161 HSe- selenium monohydride anion 1ΣC∞v
162 HSe+ selenium monohydride cation 3ΣC∞v
163 D2O Deuterium oxide 1A1C2v
164 H2O Water 1A1C2v
165 H2O- water anion 2A1C2v
166 H2O- water anion 2A'Cs
167 H2O+ water cation 2B1C2v
168 HDO Water-d1 1A1C2v
169 H2S Hydrogen sulfide 1A1C2v
170 H2S- Hydrogen sulfide anion 2A'Cs
171 H2S+ Hydrogen sulfide cation 2B1C2v
172 H2Se Hydrogen selenide 1A1C2v
173 H2Se+ Hydrogen selenide cation 2B1C2v
174 H3O+ hydronium cation 1A1C3v
175 H3S+ Sulfonium cation 1A1C3v
176 H3Se+ Hydrogen Selenide, protonated 1A1C3v
177 F Fluorine atom 2PKh
178 F- Fluorine atom anion 1SKh
179 F+ Fluorine atom cation 3SKh
180 F+ Fluorine atom cation 1DKh
181 Cl Chlorine atom 2PKh
182 Cl- Chlorine atom anion 1SKh
183 Cl+ Chlorine atom cation 3PKh
184 Cl+ Chlorine atom cation 1DKh
185 Br Bromine atom 2PKh
186 Br- Bromine atom anion 1SKh
187 Br+ Bromine atom cation 3PKh
188 HF Hydrogen fluoride 1ΣC∞v
189 HF- hydrogen fluoride anion 2ΣC∞v
190 HF+ hydrogen fluoride cation 2ΠC∞v
191 HCl Hydrogen chloride 1ΣC∞v
192 HCl- hydrogen chloride anion 2ΣC∞v
193 HCl+ hydrogen chloride cation 2ΠC∞v
194 HBr hydrogen bromide 1ΣC∞v
195 HBr- hydrogen bromide anion 2ΣC∞v
196 HBr+ hydrogen bromide cation 2ΠC∞v
197 H2Cl+ dihydrogen monochloride cation 1A1C2v
198 H2Br+ protonated hydrogen bromide 2A1C2v
199 Ne Neon atom 1SKh
200 Ne Neon atom   
201 Ne+ Neon atom cation 2PKh
202 Ar Argon atom 1SKh
203 Kr Krypton atom 1SKh
204 Kr+ Krypton cation 2PKh
205 HeLi+ Helium Lithium cation   
206 NeH neon hydrogen 2ΣC∞v
207 ArH+ Argon hydride cation 1ΣC∞v
208 KrH+ Protonated Krypton 1ΣC∞v
209 H2Ar H2 Ar dimer 1ΣC∞v
210 Li2 Lithium diatomic 1ΣgD∞v
211 NaLi lithium sodium 1ΣC∞v
212 Na2 Sodium diatomic 1ΣgD∞h
213 Na2- sodium diatomic anion 2ΣuD∞h
214 Na2+ sodium diatomic cation 2ΣgD∞h
215 NaK+ Sodium Potassium diatomic cation 1
216 K2 Potassium diatomic 1ΣgD∞h
217 Be2 Beryllium diatomic 1ΣgD∞h
218 Be2 Beryllium diatomic 3ΠgD∞h
219 BeMg Beryllium Magnesium 1ΣC∞v
220 Mg2 Magnesium diatomic 1ΣgD∞h
221 Ca2 Calcium diatomic 1ΣGD∞h
222 LiB Lithium boride 3ΠC∞v
223 LiAl Lithium Aluminum   
224 NaAl Sodium aluminum 1ΣC∞v
225 BeB Beryllium monoboride 2ΠC∞v
226 B2 Boron diatomic 3ΣgD∞h
227 B2 Boron diatomic 1ΣgD∞h
228 B2 Boron diatomic 5ΣuD∞h
229 B2+ Boron diatomic cation 2ΠD∞h
230 BAl Boron Aluminum 3ΣC∞v
231 BGa Boron Gallium 3ΣC∞v
232 AlGa Aluminum Gallium 3ΣC∞v
233 AlGa Aluminum Gallium 1ΣC∞v
234 Ga2 Gallium diatomic 3Piu 
235 HBBH Diborane(2) 3ΣGD∞h
236 LiBH4 Lithium borohydride 1A1C3v
237 B2H4 Diborane(4) D2d 1A1D2d
238 HBHHBH Diborane(4) C2V 1A1C2v
239 B2H6 Diborane 1AgD2h
240 B2H6+ Diborane cation   
241 Al2H6 dialane 1AGD2h
242 Ga2H6 digallane 1AGD2h
243 LiC Lithium Carbide 4ΣC∞v
244 BeC Beryllium Carbide 3Σ-C∞v
245 BeC Beryllium Carbide   
246 CaC Calcium monocarbide   
247 BC boron monocarbide 4Σ-C∞v
248 AlC Aluminum carbide 4ΣC∞v
249 BSi Boron silicide 4ΣC∞v
250 BSi Boron silicide 2ΣC∞v
251 C2 Carbon diatomic 1Σg+D∞h
252 C2 Carbon diatomic 3Σg- 
253 C2+ carbon diatomic cation 4ΣgD∞h
254 SiC silicon monocarbide 3ΣC∞v
255 SiC silicon monocarbide 1ΣC∞v
256 GeC Germanium monocarbide 1ΣC∞v
257 SiGe Silicon Germanium   
258 C2H Ethynyl radical 2ΣC∞v
259 C2H- Ethynyl anion 1ΣC∞v
260 C2H2 Acetylene 1ΣgD∞h
261 C2H2+ acetylene cation 2ΠuD∞h
262 C2H2+ acetylene cation   
263 CCH2 vinylidene 3B2C2v
264 H2CC- vinylidene anion   
265 HCCH- acetylene anion   
266 HCCH- acetylene anion   
267 Si2H2 disilyne   
268 Si2H2 disilyne   
269 Si2H2 disilyne   
270 Si2H2 disilyne   
271 CH3Li methyl lithium 1A1C3v
272 CH2BH methyleneborane 1A1C2v
273 C2H3 vinyl 2A'Cs
274 C2H3- vinyl anion 1A'Cs
275 C2H3+ vinyl cation 1A1C2V bridging H
276 C2H3+ vinyl cation 1A1C2V HCCH2
277 C2H4 Ethylene 1AgD2h
278 C2H4- Ethylene anion 2AgC2h
279 C2H4+ Ethylene cation 2B3D2
280 Si2H4 Disilene   
281 Si2H4 Disilene   
282 Si2H4 Disilene   
283 CH3BH2 methylborane 1A'Cs
284 C2H5 Ethyl radical 2A'Cs
285 C2H5- Ethyl anion 1A'Cs
286 C2H6 Ethane 1A1gD3d
287 C2H6 Ethane 1A1'D3h
288 Si2H6 disilane 1EuD3d
289 GeH3CH3 methyl germane 1A1C3v
290 LiN Lithium Nitride 3ΣC∞v
291 LiP Lithium monophosphide   
292 LiP Lithium monophosphide   
293 BeN Beryllium mononitride 4ΣC∞v
294 BeN Beryllium mononitride 2ΠC∞v
295 BeN+ Beryllium mononitride cation 3ΣC∞v
296 BeN+ Beryllium mononitride cation 1ΣC∞v
297 MgN Magnesium Nitride   
298 MgN Magnesium Nitride   
299 BP Boron monophosphide 3ΠC∞v
300 BP Boron monophosphide 1ΣC∞v
301 AlP Aluminum monophosphide 3ΣC∞v
302 AlP Aluminum monophosphide 3ΠC∞v
303 AlP Aluminum monophosphide 1ΣC∞v
304 GaN Gallium mononitride 3ΠC∞v
305 GaN Gallium mononitride 1ΣC∞v
306 GaP Gallium monophosphide 3ΣC∞v
307 GaP Gallium monophosphide 1ΣC∞v
308 GaAs Gallium arsenide 3Π 
309 GaAs Gallium arsenide 1Σ 
310 BN boron nitride 3ΠC∞v
311 BN boron nitride 1ΣC∞v
312 CN Cyano radical 2ΣC∞v
313 CN- cyanide anion 1ΣC∞v
314 SiP Silicon monophosphide 2ΠC∞v
315 N2 Nitrogen diatomic 1ΣgD∞h
316 N2 Nitrogen diatomic   
317 N2- nitrogen diatomic anion 2ΠgD∞h
318 N2+ diatomic nitrogen cation 2ΣgD∞h
319 PN Phosphorus mononitride 1ΣC∞v
320 P2 Phosphorus diatomic 1ΣgD∞h
321 AsN Arsenic mononitride 1ΣC∞v
322 AsP Arsenic monophosphide 1ΣC∞v
323 HNC hydrogen isocyanide 1ΣC∞v
324 HCN Hydrogen cyanide 1ΣC∞v
325 HCN+ hydrogen cyanide cation 2ΠC∞v
326 HNC+ hydrogen isocyanide cation   
327 HCP Phosphaethyne 1ΣC∞v
328 HCP+ Phosphaethyne cation   
329 NNH+ Dinitrogen monohydride cation 1ΣC∞v
330 LiNH2 lithium amide   
331 HBNH Boranimine 1ΣC∞v
332 CNH2 Aminomethylidyne radical 2B2C2v
333 H2CN Dihydrogen cyanide radical 2B2C2v
334 HCNH methyleneazane 2A'CS cis
335 HCNH methyleneazane 2A'CS trans
336 H2NN Isodiazene   
337 N2H2 (E)-diazene 1AgC2h
338 N2H2 (Z)-Diazene 1A1C2v
339 N2H2+ trans-diazene cation 2AGC2h
340 CH2NH Methanimine 1A'Cs
341 CH2NH+ Methanimine cation   
342 CHNH2 aminomethylene   
343 CHNH2+ Aminocarbene cation   
344 CH2PH Phosphaethene 1A'Cs
345 BH2NH2 Boranamine   
346 CH2NH2+ methyleneamine cation 1A1C2v
347 N2H4 Hydrazine 1AC2
348 N2H4+ hydrazine cation 2AGC2h
349 CH3NH2 methyl amine 1A'Cs
350 CH3NH2+ methyl amine cation 2A'Cs
351 CH3PH2 Methyl phosphine 1A'Cs
352 SiH3NH2 Silane, amino   
353 N2H5+ protonated hydrazine 1A'Cs
354 BH3PH3 borane phosphine   
355 BH3NH3 borane ammonia 1A1C3v
356 CH3NH3 methyl ammonium radical 2A1C3v
357 CH3PH3+ methyl phosphine, protonated 1A1C3v
358 NH3NH3 Ammonia Dimer 1AgC2h
359 NH3NH3 Ammonia Dimer 1A'Cs
360 N2H7+ ammonia ammonium dimer   
361 LiO lithium oxide 2ΣC∞v
362 LiS Lithium monosulfide 2ΠC∞v
363 LiS+ Lithium sulfide cation 3ΣC∞v
364 NaO sodium monoxide 2ΣC∞v
365 KO Potassium monoxide 2ΣC∞v
366 KO+ Potassium monoxide cation 3ΣC∞v
367 NaS Sodium sulfide 2ΠC∞v
368 LiSe Lithium monoselenide   
369 BeO beryllium oxide 1ΣC∞v
370 BeO+ Beryllium monoxide cation 2ΠC∞v
371 CaO Calcium monoxide 1ΣC∞v
372 CaS Calcium sulfide 1ΣC∞v
373 BO boron monoxide 2ΣC∞v
374 ScO Scandium monoxide 2ΣC∞v
375 GaO Gallium monoxide 2ΣC∞v
376 GaS Gallium monosulfide   
377 CO Carbon monoxide 1ΣC∞v
378 CO- carbon monoxide anion 2ΠC∞v
379 CO+ carbon monoxide cation 2ΣC∞v
380 CS carbon monosulfide 1ΣC∞v
381 SiO Silicon monoxide 1ΣC∞v
382 SiS silicon monosulfide 1ΣC∞v
383 TiO Titanium monoxide 3ΔC∞v
384 CSe Carbon monoselenide 1ΣC∞v
385 GeO Germanium monoxide 1ΣC∞v
386 GeO+ Germanium monoxide cation 2ΣC∞v
387 GeS Germanium monosulfide 1ΣC∞v
388 SiSe Silicon Monoselenide   
389 SiSe+ Silicon Monoselenide cation   
390 GeSe Germanium monoselenide   
391 NO Nitric oxide 2ΠC∞v
392 NO- nitric oxide anion 3ΣC∞v
393 NO+ nitric oxide cation 1ΣC∞v
394 NS Mononitrogen monosulfide 2ΠC∞v
395 NS- nitrogen sulfide anion 3ΣC∞v
396 PO Phosphorus monoxide 2ΠC∞v
397 PS phosphorus sulfide 2ΣC∞v
398 VO Vanadium monoxide 4Σ- 
399 NSe Nitrogen monoselenide 2ΠC∞v
400 AsS Arsenic monosulfide 2ΠC∞v
401 PSe Phosphorus monoselenide 2ΠC∞v
402 AsSe Arsenic monoselenide 2ΠC∞v
403 O2 Oxygen diatomic 3ΣgD∞h
404 O2 Oxygen diatomic 1ΔgD∞h
405 O2- oxygen diatomic anion 2ΠD∞h
406 O2-- dioxygen dianion   
407 O2+ diatomic oxygen cation 2ΠgD∞h
408 SO Sulfur monoxide 3ΣC∞v
409 SO Sulfur monoxide 1ΣC∞v
410 SO+ sulfur monoxide cation 2ΠC∞v
411 S2 Sulfur diatomic 3ΣgD∞h
412 SeO Selenium monoxide 3ΣC∞v
413 Se2 Selenium diatomic 3ΣgD∞h
414 LiOH lithium hydroxide 1ΣC∞v
415 KOH Potassium hydroxide 1ΣC∞v
416 BeOH beryllium monohydroxide 2A'Cs
417 BeOH beryllium monohydroxide 2ΣC∞v
418 HBO Boron hydride oxide 1ΣC∞v
419 HBS hydrogen boron sulfide 1ΣC∞v
420 COH Hydroxymethylidyne   
421 COH+ Carbon Monoxide, protonated 1ΣC∞v
422 HCO Formyl radical 2A'Cs
423 HCO- formyl anion 1A'Cs
424 HCO+ Formyl cation 1ΣC∞v
425 HNO Nitrosyl hydride 1A'Cs
426 HNO+ Nitrosyl hydride cation 2A'Cs
427 NOH Hydroxyimidogen 3A"Cs
428 NOH+ O-protonated nitric oxide 2A'Cs
429 HO2 Hydroperoxy radical 2A"Cs
430 HO2+ Hydroperoxy cation 3A"Cs
431 HSO+ Sulfur Monoxide, S-protonated   
432 SOH Sulfur Hydroxide   
433 SOH+ Sulfur Monoxide, protonated   
434 HS2 Thiosulfeno radical 2A"Cs
435 H2CO Formaldehyde 1A1C2v
436 H2CO- formaldehyde anion 2A'Cs
437 H2CO- formaldehyde anion   
438 H2CO+ formaldehyde cation 2B2C2v
439 HOCH hydroxycarbene 1A'CS trans
440 HOCH hydroxycarbene 1A'CS cis
441 H2CS Thioformaldehyde 1A1C2v
442 H2CS- thioformaldehyde anion   
443 H2CS- thioformaldehyde anion   
444 H2CS+ thioformaldehyde cation 2B2C2v
445 H2CSe Selenoformaldehyde   
446 H2NO nitroxide 2B1C2v
447 H2NO nitroxide 2A'Cs
448 H2O2 Hydrogen peroxide 1AC2
449 H2O2 Hydrogen peroxide 1AgC2h
450 H2O2+ Hydrogen peroxide cation 2BgC2h
451 H2O2+ Hydrogen peroxide cation 2A1C2v
452 H2OO water oxide   
453 HOSH hydrogen thioperoxide   
454 H2S2 Disulfane 1AC2
455 H2S2+ hydrogen disulfide cation 2BgC2h
456 H2Se2 hydrogen diselenide   
457 CH2OH Hydroxymethyl radical 2AC1
458 CH2OH+ hydroxymethyl cation 1A'Cs
459 CH3O- methoxy anion 1A1C3v
460 CH3O+ Methoxy cation 3A1C3v
461 H2CSH+ Thioformaldehyde, protonated 1A'Cs
462 NH2OH hydroxylamine 1A'Cs
463 NH2OH+ Hydroxylamine cation   
464 NH3O Ammonia Oxide 1A1C3v
465 H2POH Phosphinous acid 1A1'CS trans
466 H2POH Phosphinous acid 1A1'CS cis
467 H3PO Phosphine oxide 1A1C3v
468 NH2SH Thiohydroxylamine   
469 NH2SH Thiohydroxylamine   
470 NH3S sulfidoazane   
471 CH3OH Methyl alcohol 1A'Cs
472 CH3OH- Methyl alcohol anion 2A'Cs
473 CH3OH- Methyl alcohol anion 2A'CS eclipsed
474 CH3OH+ Methyl alcohol cation 2A"Cs
475 CH3OH+ Methyl alcohol cation 2AC1
476 CH3SH Methanethiol 1A'Cs
477 CH3SH+ Methanethiol cation 2A"Cs
478 SiH3OH silanol   
479 CH3SeH Methane selenol 1A'Cs
480 NH2OH2+ protonated hydroxylamine   
481 NH3OH+ N-protonated hydroxylamine   
482 H2OH2O water dimer 1A'Cs
483 CH3SH2+ protonated methylsulfide 1A'Cs
484 H5O2+ Dihydroxonium ion 1AC2
485 LiF lithium fluoride 1ΣC∞v
486 LiCl lithium chloride 1ΣC∞v
487 NaF sodium fluoride 1ΣC∞v
488 NaF+ sodium fluoride cation 2ΣC∞v
489 NaCl Sodium Chloride 1ΣC∞v
490 LiBr Lithium Bromide 1ΣC∞v
491 LiF+ lithium fluoride cation 2ΠC∞v
492 BeF- Beryllium monofluoride anion 1ΣC∞v
493 MgF+ magnesium fluoride cation 1ΣC∞v
494 TiCl Titanium Monochloride 4ΣC∞v
495 ZnF Zinc monofluoride 2ΣC∞v
496 CaBr Calcium monobromide   
497 BF Boron monofluoride 1ΣC∞v
498 AlF Aluminum monofluoride 1Σ+C∞v
499 AlCl Aluminum monochloride 1ΣC∞v
500 ScF Scandium monofluoride 1ΣC∞v
501 BBr Boron monobromide 1ΣC∞v
502 GaF Gallium monofluoride 1ΣC∞v
503 GaF+ Gallium monofluoride cation 2ΣC∞v
504 AlBr Aluminum monobromide   
505 GaCl Gallium monochloride 1ΣGC∞v
506 GaCl+ Gallium monochloride cation 2ΣC∞v
507 GaBr Gallium monobromide   
508 CF Fluoromethylidyne 2ΠC∞v
509 SiF silicon monofluoride 2ΠC∞v
510 SiF- silicon monofluoride anion 3ΣC∞v
511 SiF+ silicon monofluoride cation 1ΣC∞v
512 SiCl Clorosilylidyne 2ΠC∞v
513 CBr Carbon monobromide 2ΠC∞v
514 GeF Germanium monofluoride 2ΠC∞v
515 GeF+ Germanium monofluoride cation 1ΣC∞v
516 GeCl Germanium monochloride 2ΠC∞v
517 GeCl+ Germanium monochloride cation   
518 SiBr Silicon monobromide 2ΠC∞v
519 SiBr+ Silicon monobromide cation   
520 NCl nitrogen monochloride 3ΣC∞v
521 AsF Arsenic monofluoride 3ΣC∞v
522 AsF Arsenic monofluoride 1ΔC∞v
523 NBr nitrogen monobromide 3Σ-C∞v
524 AsCl Arsenic monochloride 3ΣC∞v
525 PBr Phosphorus monobromide   
526 FO Oxygen monofluoride 2ΠC∞v
527 ClO Monochlorine monoxide 2ΠC∞v
528 ClO+ chlorine monoxide cation 3ΣC∞v
529 SF Monosulfur monofluoride 2ΠC∞v
530 SF+ sulfur monofluoride cation 3ΣC∞v
531 SCl sulfur monochloride 2ΠC∞v
532 SCl+ sulfur monochloride cation 3ΣgC∞v
533 BrO Bromine monoxide 2ΠC∞v
534 BrO- Bromine monoxide anion 1ΣC∞v
535 BrO+ Bromine monoxide cation   
536 SeF Selenium monofluoride 2ΠC∞v
537 SBr Sulfur monobromide radical   
538 SBr+ Sulfur monobromide cation   
539 SeCl Selenium monochloride 2ΠC∞v
540 SeBr Selenium monobromide   
541 BrCl Bromine monochloride 1ΣC∞v
542 F2 Fluorine diatomic 1ΣgD∞h
543 F2- flourine diatomic anion 2ΣuD∞h
544 F2+ flourine diatomic cation 2ΠgD∞h
545 ClF Chlorine monofluoride 1Σ+C∞v
546 ClF+ clorine monofluoride cation 2ΠC∞v
547 Cl2 Chlorine diatomic 1ΣgD∞h
548 Cl2- chlorine diatomic anion 2ΣuD∞h
549 Cl2+ chlorine diatomic cation 2ΠgD∞h
550 BrF Bromine monofluoride 1ΣC∞v
551 Br2 Bromine diatomic 1ΣgD∞h
552 Br2- bromine diatomic anion 2ΣuD∞h
553 Br2+ bromine diatomic cation 2ΠgD∞h
554 HCF Fluoromethylene 1A'Cs
555 HCF Fluoromethylene 3A"Cs
556 HCCl Chloromethylene 1A'Cs
557 HCCl Chloromethylene 3A"Cs
558 HSiF fluorosilylene   
559 HSiCl Chlorosilylene   
560 HSiBr monobromosilylene   
561 HOF Hypofluorous acid 1A'Cs
562 HOCl hypochlorous acid 1A'Cs
563 HOCl+ hypochlorous acid cation   
564 HOBr Hypobromous acid 1A'Cs
565 HOBr+ Hypobromous acid cation 2A"Cs
566 F2H+ Fluorine, protonated 1A'Cs
567 ClFH+ Chlorine fluoride, F-protonated   
568 FClH+ Chlorine fluoride, Cl-protonated   
569 Cl2H+ Chlorine, protonated 1A'Cs
570 CH2Br bromomethyl radical   
571 CH2F fluoromethyl radical 2ACs
572 CH2F+ fluoromethyl cation   
573 CH2Cl+ chloromethyl cation   
574 CH2Cl chloromethyl radical 2A'Cs
575 CH2Cl chloromethyl radical 2B1C2v
576 NH2Cl chloramine 1A'Cs
577 CH3F+ methyl fluoride cation   
578 CD3F methylfluoride-d3 1A1C3v
579 CH3F Methyl fluoride 1A1C3v
580 CD3Cl methyl chloride d3 1A1C3v
581 CH3Cl Methyl chloride 1A1C3v
582 SiH3F monofluorosilane 1A1C3v
583 SiH3Cl chlorosilane 1A1C1
584 CH3Br methyl bromide 1A1C3v
585 GeH3F monofluorogermane   
586 GeH3Cl monochlorogermane   
587 SiH3Br bromosilane 1A1C3v
588 NH3Cl+ protonated monochloroammonia   
589 CH3ClH+ methyl chloride, protonated   
590 NH4Cl Ammonium chloride   
591 LiNe+ Lithium Neon cation   
592 Ne2+ Neon diatomic cation 2ΣuD∞h
593 Ar2 Argon diatomic 1SgD∞h
594 Ar2+ Argon diatomic cation 2ΣuD∞h
595 Li3 Lithium trimer 2B2C2v
596 Li3+ Lithium trimer cation 1A1'D3h
597 C3 carbon trimer 1ΣgD∞h
598 C3 carbon trimer 1A1C2v
599 SiC2 Silicon dicarbide   
600 C3H3 cyclopropenyl radical 2A'Cs
601 C3H4 cyclopropene 1A1C2v
602 CH2CCH2 allene 1A1D2d
603 CH3CCH propyne 1A'C3v
604 C3H5 Allyl radical 2A2C2v
605 C3H5 Allyl radical 2A"Cs
606 CH3CHCH 1-propenyl radical 2A'Cs
607 C3H6 Cyclopropane 1A1'D3h
608 CH2CHCH3 Propene 1A'Cs
609 C3H7 n-Propyl radical 2A"C1
610 CH3CHCH3 Isopropyl radical 2AC2
611 CH3CHCH3+ Isopropyl cation 1AC2
612 C3H8 Propane 1A1C2v
613 SiH2(CH3)2 dimethylsilane 1A1C2v
614 Si3H8 trisilane   
615 LiCN lithium cyanide 1ΣC*V LiCN
616 LiCN lithium cyanide 1A'Cs
617 LiCN lithium cyanide 1ΣC*V LiNC
618 NaCN Sodium Cyanide 1ΣC∞v
619 NaCN Sodium Cyanide 1ACs
620 NaCN Sodium Cyanide 1ΣC∞v
621 KCN Potassium cyanide 1ΣC∞v
622 KCN Potassium cyanide 1ΣC∞v
623 KCN Potassium cyanide 1A'Cs
624 ZnCN Zinc monocyanide 2ΣC∞v
625 ZnNC Zinc isocyanide 2ΣC∞v
626 AlCN Aluminum monocyanide   
627 AlNC Aluminum isocyanide   
628 CN2 3H-Diazirin-3-ylidene 1A1C2v
629 CNN Diazocarbene   
630 NCN Cyanoimidogen 3ΣgD∞h
631 NCN Cyanoimidogen 1ΣgD∞h
632 N3 azide radical 2ΠgD∞h
633 N3+ azide cation 3ΣgD∞h
634 N3+ azide cation 3ΣC∞v
635 HCCN cyanomethylene 3A"Cs
636 HCCN cyanomethylene 3ΣC∞v
637 HCCN cyanomethylene   
638 HN3 hydrogen azide 1A'Cs
639 HN3+ Hydrazoic acid cation   
640 HNCNH diiminomethane 1AC2
641 NH2CN cyanamide 1A1C2v
642 HNNNH+ 1,2-Triazadienium   
643 NH2NN+ hydrazoic acid, protonated   
644 CH3CN Acetonitrile 1A1C3v
645 CH3CN- acetonitrile anion 2EC3v
646 CH3CN- acetonitrile anion 2A'Cs
647 CH3NC methyl isocyanide 1A1C3v
648 CHNCH2 2H-Azirine   
649 CHNHCH 1H-Azirine   
650 H2CCNH Ethenimine   
651 H2CNCH methyleneaminomethylene   
652 HCCNH2 Ethynamine   
653 HCNCH2+ 2H-Azirine cation   
654 HNCNH2+ diiminomethane, protonated 1A'Cs
655 NCNH3+ Cyanamide, protonated 1A1C3v
656 NH2CNH+ cyanamide, cn protonated   
657 NH3CN+ cyanamide, amine protonated   
658 CH2CHNH vinylazine 2A"CS cis
659 CH2CHNH vinylazine 2A"CS trans
660 CH3CHN methylmethaniminyl radical 2A'Cs
661 C2H5NH+ Protonated Aziridine 1A1C2v
662 C2H6N+ aziridine, protonated 1A1C2v
663 NH2CH2NH2 diaminomethane 1A1C2v
664 CH3CH2NH2 Ethylamine 1A'Cs
665 CH3CH2NH2 Ethylamine   
666 CH3NHCH3 Dimethylamine 1A'Cs
667 CH3PHCH3 dimethylphosphine 1A'Cs
668 (CH3)2NH2+ dimethylammonium cation 1A1C2v
669 CH3CH2NH3+ ethylamine, protonated 1A'Cs
670 Li2O dilithium oxide 1ΣgD∞h
671 Li2S dilithium sulfide 1ΣGD∞h
672 Li2S dilithium sulfide 1A1C2v
673 Na2O disodium monoxide 1ΣgLinear
674 Na2O disodium monoxide 1A1C2v
675 Na2S Sodium sulfide   
676 Na2S Sodium sulfide   
677 LiO2 Lithium dioxide   
678 NaO2 Sodium superoxide   
679 CCO Dicarbon monoxide 3ΣC∞v
680 CCO Dicarbon monoxide 1ΠC∞v
681 NCO isocyanato radical 2ΠC∞v
682 N2O Nitrous oxide 1ΣC∞v
683 N2O- Nitrous oxide anion 2A'Cs
684 NNS Nitrogen sulfide 1ΣC∞v
685 PPO Phosphorus oxide phosphide 1ΣC∞v
686 CO2 Carbon dioxide 1ΣgD∞h
687 CO2+ Carbon dioxide cation 2ΠC∞v
688 OCS Carbonyl sulfide 1ΣC∞v
689 CS2 Carbon disulfide 1ΣgD∞h
690 CS2- Carbon disulfide anion 2A1C2v
691 TiO2 Titanium dioxide 1A1C2v
692 SiS2 Silicon disulfide 1ΣGD∞h
693 GeO2 Germanium dioxide 1ΣgD∞h
694 OCSe Carbonyl selenide 1ΣC∞v
695 SCSe Carbon sulfide selenide   
696 GeS2 Germanium disulfide 1ΣGD∞h
697 CSe2 Carbon diselenide 1A1D∞h
698 NO2 Nitrogen dioxide 2A1C2v
699 NO2+ Nitrogen dioxide cation 1ΣGD∞h
700 NSO sulfinyl amidogen   
701 SNO Nitrogen oxide sulfide   
702 AsO2 Aresenic dioxide 2A1C2v
703 O3 Ozone 1A1Cs
704 SO2 Sulfur dioxide 1A1C2v
705 SSO Disulfur monoxide 1A'Cs
706 S3 Sulfur trimer 1A1C2v
707 S3 Sulfur trimer   
708 S3+ Sulfur trimer cation 2B2C2v
709 SeO2 Selenium dioxide 1A1C2v
710 SeO2+ Selenium dioxide cation 2A1C2v
711 HCCO ketenyl radical 2ΠC∞v
712 HCCO ketenyl radical 2A"Cs
713 HCNO fulminic acid 1ΣC∞v
714 HCNO fulminic acid 1A'Cs
715 HNCS Isothiocyanic acid   
716 HNCS Isothiocyanic acid   
717 HSCN thiocyanic acid 1A'Cs
718 HNNO+ Nitrous oxide, N-protonated 1A'Cs
719 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
720 HCOO formate neutral radical 2A'Cs
721 HOCO Hydrocarboxyl radical 1A'cis
722 HOCO Hydrocarboxyl radical 1A'trans
723 O3H+ protonated ozone 1A'Cs
724 O3H+ protonated ozone   
725 SO2H+ protonated sulfur dioxide 1A'Cs
726 C2H2O Oxirene 1A1C2v
727 CH2CO Ketene 1A1C2v
728 CH2CS Thioketene   
729 Be(OH)2 Beryllium hydroxide   
730 Be(OH)2 Beryllium hydroxide   
731 Be(OH)2 Beryllium hydroxide   
732 NH2NO Nitrosamide 1AC1
733 CH2O2 Dioxirane 1A1C2v
734 H2COO Dioxymethyl radical 2A'Cs
735 H2COO+ dioxymethyl cation 2A'Cs
736 HCOOH Formic acid 1A'Cs
737 HCOOH Formic acid   
738 H2O3 Hydrogen trioxide 1AC2
739 HSSSH trisulfane 1A'Cs
740 NaOCH3 Sodium methoxide 1A1C3v
741 CH2BOH hydroxy(methylene)borane 1A'Cs
742 BH3CO Borane carbonyl 1A1C3v
743 CH3BO Borane, methyloxo- 1A1C3v
744 CH2COH+ ketene, protonated   
745 CH2NOH formaldoxime 1A'Cs
746 CH3NO nitrosomethane 1A'Cs
747 CHONH2 formamide 1A'Planar
748 CHONH2 formamide 1ANon-Planar
749 CNOH3 1,2-oxaziridine 1AC1
750 HOCHNH hydroxymethylimine 1A'CS H all up
751 HOCHNH hydroxymethylimine 1A'CS OH down
752 HOCHNH hydroxymethylimine 1A'CS CH up
753 CHSNH2 thioformamide   
754 NHCHSH Methanimidothioic acid   
755 C2H4O Ethylene oxide 1A1C2v
756 C2H4O+ ethylene oxide cation   
757 CH3CHO Acetaldehyde 1A'Cs
758 CH3CHO+ acetaldehyde cation   
759 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
760 C2H4S Thiirane 1A1C2v
761 CH2CHSH Ethenethiol   
762 CH3CHS Thioacetaldehyde 1A'C1
763 H2CONH2+ protonated formamide 1A'Cs
764 NH2CHOH+ Formamide, O-protonated   
765 CH2(OH)2 methanediol 1AC2
766 CH3SSH Hydrogen methyl disulfide   
767 HSCH2SH Methanedithiol   
768 C2H4OH+ ethylene oxide, protonated 1A'Cs
769 CH3CHOH 1-hydroxy-ethyl radical 2AC1
770 CH3CHOH+ acetaldehyde, protonated 1A'Cs
771 NH2CH2OH aminomethanol   
772 CH3CH2OH Ethanol 1A'Cs
773 CH3OCH3 Dimethyl ether 1A1C2v
774 CH3CH2SH ethanethiol 1A'Cs
775 CH3CH2SH ethanethiol 1AC1
776 CH3SCH3 Dimethyl sulfide 1A1C2v
777 CH3SCH3+ dimethyl sulfide cation   
778 CH3SeCH3 dimethylselenide 1A1C2v
779 CuF2 Copper difluoride 2ΠgD∞h
780 CNF iso cyanogen fluoride 1ΣC∞v
781 FCN Cyanogen fluoride 1ΣC∞v
782 ClCN chlorocyanogen 1ΣC∞v
783 BrCN Cyanogen bromide 1ΣC∞v
784 FBO Boron monofluoride monoxide   
785 BeF2 Beryllium fluoride 1ΣgD∞h
786 MgF2 Magnesium fluoride 1ΣgD∞h
787 BeCl2 Beryllium chloride 1ΣgD∞h
788 CaCl2 Calcium Chloride 1ΣgD∞h
789 BeBr2 Beryllium bromide   
790 CaBr2 Calcium dibromide   
791 FCO Carbonyl fluoride 2A'Cs
792 FCO+ Carbonyl fluoride cation 1ΣC∞v
793 ClCO carbonyl monochloride 2A'Cs
794 BF2 Boron difluoride radical 2A1C2v
795 FNO Nitrosyl fluoride 1A'Cs
796 ClNO Nitrosyl chloride 1A'Cs
797 FNS Thionitrosyl fluoride 1A'Cs
798 FSN Thiazyl fluoride 1A'Cs
799 OPCl Phosphorus oxychloride   
800 CF2 Difluoromethylene 1A1D∞h
801 CFCl chlorofluoromethylene 1A'Cs
802 SiF2 Silicon difluoride 1A1C2v
803 SiF2+ Silicon difluoride cation 2A1C2v
804 GeF2 Germanium difluoride 1A1C2v
805 GeCl2 Germanium dichloride 1A1C2v
806 CBr2 dibromomethylene 1A1C2v
807 CBr2 dibromomethylene 3B1C2v
808 FOO+ Fluorine dioxide cation   
809 OClO Chlorine dioxide 2B1D∞h
810 OClO- Chlorine dioxide anion 1A'Cs
811 ClSO Sulfur chloride oxide 2A"Cs
812 BrOO Bromine dioxide   
813 OBrO Bromine dioxide radical 2B1C2v
814 PF2 Phosphorus difluoride   
815 PF2+ Phosphorus difluoride cation   
816 FClO chlorosyl fluoride 1A'Cs
817 F2O Difluorine monoxide 1A1C2v
818 ClOF Chlorine hypofluorite 1A'Cs
819 SF2 sulfur difluoride 1A1C2v
820 SF2- sulfur difluoride anion 2A'Cs
821 SF2- sulfur difluoride anion 2ΠD∞h
822 SCl2 Sulfur dichloride 1A1C2v
823 SeF2 Selenium difluoride   
824 SeCl2 Selenium Dichloride   
825 SBr2 Sulfur dibromide   
826 SeBr2 Selenium dibromide   
827 F3- trifluoride anion 1ΣgD∞h
828 Cl3- trichloride anion 1ΣgD∞h
829 Br3- tribromide anion   
830 SFCl Sulfur chloride fluoride   
831 HCCF Fluoroacetylene 1ΣC∞v
832 HCCCl Chloroacetylene 1ΣC∞v
833 HCCBr bromoacetylene 1ΣC∞v
834 HFCO formyl fluoride 1A'Cs
835 HFCO+ formyl fluoride cation 2A'Cs
836 CHCl2 dichloromethyl radical 2B1C2v
837 CHCl2 dichloromethyl radical 2A'Cs
838 CHF2 difluoromethyl radical 2ACs
839 CHF2+ difluoromethyl cation   
840 CHFCl Chlorofluoromethyl radical   
841 CHFCl+ Chlorofluoromethyl cation   
842 CHCl2+ dichloromethyl cation   
843 CHBr2 dibromomethyl radical   
844 NHF2 difluoramine   
845 NHCl2 dichloroamine   
846 CH2F2 Methane, difluoro- 1A1C2v
847 CH2FCl fluorochloromethane 1A'Cs
848 SiH2F2 difluorosilane   
849 CH2Cl2 Methylene chloride 1A1C2v
850 CH2BrF Methane, bromofluoro- 1A'Cs
851 CH2BrCl Methane, bromochloro- 1A'Cs
852 CH2Br2 dibromomethane 1A1C2v
853 SiH2Cl2 dichlorosilane 1A1C2v
854 CH3MgBr Methyl Magnesium Bromide   
855 CH2CHF Ethene, fluoro- 1A'Cs
856 C2H3Cl Ethene, chloro- 1A'Cs
857 C2H3Br vinyl bromide 1A'Cs
858 CH2FOH fluoromethanol   
859 CH2CH2Cl 2-chloroethyl radical 2A'Cs
860 CHClCH3 1-chloroethyl radical 2AC1
861 C2H5F fluoroethane 1A'Cs
862 CH3CH2Cl Ethyl chloride 1A'Cs
863 C2H5Br Ethyl bromide 1A'Cs
864 KrF2 Krypton difluoride 1ΣGD∞h
865 B4H10 Tetraborane(10) 1A1C2v
866 C4 Carbon tetramer 3ΣgD∞h
867 C4 Carbon tetramer   
868 C4H2 Diacetylene 1ΣgD∞h
869 C4H2+ diacetlyene cation 2ΠgD∞h
870 C2H3CCH 1-Buten-3-yne 1A'C1
871 C4H4 cyclobutadiene 1AgD2h
872 C4H4 Tetrahedrane   
873 C4H6 1-Methylcyclopropene 1AC1
874 C4H6 Cyclobutene 1A1C2v
875 C4H6 Methylenecyclopropane 1A1C2v
876 CH2CCHCH3 1,2-Butadiene 1A'C1
877 CHCCH2CH3 1-Butyne 1A'Cs
878 CH3CHCHCH2 methylallyl radical 2A"Cs
879 C4H8 methylcyclopropane 1A'Cs
880 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
881 CH2CHCH2CH3 1-Butene 1AC1
882 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
883 CH3CH(CH3)CH3 Isobutane 1A1C3v
884 CH3CH2CH2CH3 Butane 1AgAnti
885 CH3CH2CH2CH3 Butane 1AGauche
886 Li3N trilithium nitride 1A'D3h
887 Li3N trilithium nitride 1A1C3v
888 C2N2 Cyanogen 1ΣgD∞h
889 As4 Arsenic tetramer 1A1Td
890 HCCCN Cyanoacetylene 1ΣC∞v
891 HCCCN+ Cyanoacetylene cation 2ΠC∞v
892 H2CNCN cyanamide, methylene   
893 HNCCNH Ethenediimine   
894 C3H3N acrylonitrile 1A'Cs
895 CH3N3 methyl azide 1A'Cs
896 NH2CCNH2 Diaminoacetylene 1AC2
897 NH2CH2CN Aminoacetonitrile 1A'Cs
898 CH3NHN2+ methyl azide, protonated 1AC1
899 C2H5CN ethyl cyanide 1A'Cs
900 C4H6 Bicyclo[1.1.0]butane 1A1C2v
901 H2NCHCHNH2 diaminoethylene   
902 C3H7N Cyclopropylamine 1A'C1
903 CH7N3 triaminomethane   
904 C4H8 cyclobutane 1A1D2d
905 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
906 N(CH3)3 Trimethylamine 1A1C3v
907 NH2CH2CH2CH3 1-Propanamine 1A'Cs
908 P(CH3)3 trimethylphosphine 1A1C3v
909 N(SiH3)3 trisilylamine   
910 (CH3)3NH+ protonated trimethyl amine   
911 C3H7NH3+ n-propylamine, protonated 1A'Cs
912 K2O2 dipotassium dioxide   
913 C3O Tricarbon monoxide 1ΣC∞v
914 ONNO NO dimer 1Agtrans C2H
915 ONNO NO dimer 1A1cis C2V
916 S2N2 Disulfur dinitride 1AGD2h
917 CS3-- Carbonotrithioate   
918 NO3- nitrate anion 1A1'D3h
919 NO3+ nitrogen trioxide cation 1A1C2v
920 SO3 Sulfur trioxide 1A1'D3h
921 SO3-- Sulfate dianion   
922 SeO3 selenium trioxide 1A1'D3h
923 S4 Sulfur tetramer   
924 S4 Sulfur tetramer   
925 S4 Sulfur tetramer   
926 HNO3 Nitric acid 1A'Cs
927 NH2NO2 nitramide 1A'Cs
928 C3H2O Propadienal   
929 C3H2O Propadienal   
930 C2H2O2 Ethanedial 1AgC2h
931 H2SO3 Sulfurous acid 1A'Cs
932 CH3NCO methylisocyante   
933 HOCH2CN cyanomethanol   
934 CH3NO2 Methane, nitro- 1A'Cs
935 CH3ONO Methyl nitrite 1A'C1
936 NH2COOH Carbamic acid 1A'Cs
937 NH2COOH Carbamic acid 1AC1
938 H3AlO3 Aluminum hydroxide   
939 C3H4O Cyclopropanone 1A1C2v
940 CH2CHCHO Acrolein 1A'Cs
941 CH2CHCHO Acrolein   
942 NH2CONH2 Urea 1AC2
943 NH2CONH2 Urea 1A'Cs
944 NH2CONH2 Urea 1A1C2v
945 CH3COOH Acetic acid 1A'Cs
946 CH3OCHO methyl formate 1A'Cs
947 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
948 NH2COOH2+ Carbamic acid, O-protonated 1AC1
949 NH3COOH+ protonated Carbamic acid 1A'Cs
950 CH3COCH2 Acetonyl radical 2A"Cs
951 CH2C(OH)NH2 1-amino vinyl alchohol   
952 CH3C(OH)=NH Ethaninidic acid   
953 CH3CHNOH Acetaldoxime 1A'CS trans
954 CH3CHNOH Acetaldoxime 1A'CS cis
955 CH3CONH2 Acetamide 1A'C1
956 HCONHCH3 N-methylformamide 1A'CS cis
957 HCONHCH3 N-methylformamide 1A'CS trans
958 CH3CSNH2 Ethanethioamide   
959 CH5N2O+ urea, N-protonated 1A'Cs
960 H2NCOHNH2+ urea, protonated 1A'Cs
961 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
962 C3H5OH Cyclopropanol 1AC1
963 C3H6O 2-Propen-1-ol 1AC1
964 C3H6O Acetone enol 1A'Cs
965 C3H6O Oxetane 1A1C2v
966 C3H6O Oxetane 1A'Cs
967 C3H6O Propylene oxide 1AC1
968 CH3CH2CHO Propanal 1A'Cs
969 CH3COCH3- acetone anion 2A'Cs
970 C3H6S Thietane 1A'Cs
971 C3H6S Thiirane, methyl- 1AC1
972 CH3CSCH3 Thioacetone 1A1C2v
973 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
974 C3H7OH 1-Propanol 1A'Cs
975 C3H7OH 1-Propanol   
976 CH3CHOHCH3 Isopropyl alcohol 1AC1
977 CH3OC2H5 Ethane, methoxy- 1A'Cs
978 Li2F2 Lithium fluoride dimer   
979 FNO2 Nitryl fluoride 1A1C2v
980 FONO Nitrosyl hypofluorite 1A'CS cis
981 ClNO2 Nitryl chloride 1A1C2v
982 ClONO chlorine nitrite 1A'CS cis
983 N2F2 (Z)-Difluorodiazene 1A1C2v
984 CF2O Carbonic difluoride 1A1C2v
985 CF2O+ Carbonic difluoride cation   
986 CCl2O Phosgene 1A1C2v
987 Cl2CS Thiophosgene 1A1C2v
988 BF3 Borane, trifluoro- 1A'D3h
989 BF3+ boron trifluoride cation 2B2C2v
990 BF3+ boron trifluoride cation   
991 AlF3 Aluminum trifluoride 1A1'D3h
992 BClF2 Chlorodifluoroborane   
993 ScF3 Scandium trifluoride 1A1'D3h
994 BCl3 Borane, trichloro- 1A1'D3h
995 BCl3+ Boron Trichloride cation   
996 GaF3 Gallium trifluoride 1A1'D3h
997 GaCl3 Gallium trichloride 1A1'D3h
998 BBr3 Boron tribromide 1A1'D3h
999 CF3- Trifluoromethyl anion 1A1C3v
1000 CF3+ Trifluoromethyl cation 1A1'D3h
1001 CF2Cl difluorochloromethyl radical   
1002 SiF3 Silicon trifluoride radical 2A1C3v
1003 SiF3+ Silicon trifluoride cation 1A1'D3h
1004 CFCl2 dichlorofluoromethyl radical   
1005 CBr3 tribromomethyl radical   
1006 FOOF Perfluoroperoxide 1AC2
1007 ClO2F Chloryl fluoride 1A'Cs
1008 F2SO Thionyl Fluoride 1A'Cs
1009 ClOOCl Dichlorine dioxide 1AC2
1010 S2F2 Thio-thionyl fluoride 1A'Cs
1011 SOCl2 thionyl chloride 1A'Cs
1012 SSCl2 Thiothionyl chloride   
1013 NF3 Nitrogen trifluoride 1A1C3v
1014 PF3 Phosphorus trifluoride 1A1C3v
1015 NCl3 nitrogen trichloride 1A1C3v
1016 AsF3 Arsenic trifluoride 1A1C3v
1017 PCl3 Phosphorus trichloride 1A1C3v
1018 AsCl3 Arsenous trichloride 1A1C3v
1019 NBr3 Nitrogen Tribromide 1A1C3v
1020 PBr3 Phosphorus tribromide 1A1C3v
1021 SF3 Sulfur trifluoride 2A'Cs
1022 ClF3 Chlorine trifluoride 1A1'D3h
1023 ClF3 Chlorine trifluoride 1A1C2v
1024 HClO3 Chloric Acid 1A'Cs
1025 HClO3 Chloric Acid 1AC1
1026 CHF3 Methane, trifluoro- 1A1C3v
1027 SiHF3 trifluorosilane   
1028 CHFCl2 fluorodichloromethane 1A'Cs
1029 CDCl3 trichloromethane-d 1A1C3v
1030 CHCl3 Chloroform 1A1C3v
1031 CHBrF2 Methane, bromodifluoro- 1A'Cs
1032 SiHCl3 Trichlorosilane 1A1C3v
1033 CHFClBr fluorochlorobromomethane 1AC1
1034 CHBrCl2 Methane, bromodichloro- 1A'Cs
1035 CHBr2F dibromofluoromethane   
1036 CHBr3 bromoform 1A1C3v
1037 NF3H+ protonated nitrogen trifluoride 1A1C3v
1038 AsF3H+ Arsenic trifluoride, protonated   
1039 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1040 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1041 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1042 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1043 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1044 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1045 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1046 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1047 CH3COF Acetyl fluoride 1A'NULL
1048 CH3COCl Acetyl Chloride 1A'Cs
1049 C2H4F2 1,2-difluoroethane 1AgC2H anti
1050 C2H4F2 1,2-difluoroethane 1AC2 gauche
1051 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1052 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1053 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1054 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1055 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1056 CH2BrCH2Cl 1-bromo-2-chloroethane   
1057 CH2BrCH2Cl 1-bromo-2-chloroethane   
1058 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1059 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1060 CH2CHCH2F Allyl Fluoride   
1061 CH2CHCH2F Allyl Fluoride   
1062 CH3CHCHF trans-1-Fluoro-1-propene   
1063 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1064 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1065 CH2FCH2OH 2-fluoroethanol   
1066 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1067 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1068 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1069 CH2FCH2CH3 1-Fluoropropane   
1070 CH3CHFCH3 2-Fluoropropane 1A'Cs
1071 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1072 B5H9 pentaborane9   
1073 C5H4 pentatetraene   
1074 C5H5 cyclopentadienyl radical 2B1C2v
1075 C5H6 Propellane 1A1D3h
1076 C5H8 Bicyclo[1.1.1]pentane   
1077 C5H8 Ethenylcyclopropane 1A'Cs
1078 CH2N4 1H-Tetrazole 1A'Cs
1079 C3H3N2 imidazolyl radical 2B1C2v
1080 C3H3N2- imidizolyl anion 1A1C2v
1081 C4H4N pyrrolide radical 2A2C2v
1082 C4H4N- pyrrolide anion 1A1C2v
1083 C3H4N2 1H-Imidazole 1A'Cs
1084 C3H4N2 2H-Imidazole 1A1C2v
1085 C3H4N2 4H-Imidazole 1A'Cs
1086 C4H5N Pyrrole 1A1C2v
1087 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1088 C4H6N+ pyrrole, beta-protonated 1A'Cs
1089 C4H6N+ pyrrole, protonated 1A1C2v
1090 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1091 CH3CH2CH2CN Butanenitrile 1A'Cs
1092 NH(C2H5)2 diethylamine 1A'Cs
1093 NC4H12+ tetramethyl ammonium cation 1A1Td
1094 C3O2 Carbon suboxide 1ΣGD∞h
1095 B2O3 diboron trioxide   
1096 B2O3 diboron trioxide   
1097 MgCO3 Magnesium Carbonate 1A1C2v
1098 BeCO3 Beryllium Carbonate 1A1C2v
1099 ONONO Nitrosyl nitrite 1A1C2v
1100 HOONO2 peroxy nitric acid 1AC1
1101 HSO4- bisulfate anion 1A'Cs
1102 C3H2O2 Propiolic acid 1A'Cs
1103 CHOOCHO diformyl ether   
1104 H2SeO4 Selenic acid 1AC2
1105 C3H3NO Isoxazole 1A'Cs
1106 C3H3NO Oxazole 1A'Cs
1107 C3H3NS Thiazole   
1108 CH3COCCH 3-butyn-2-one 1A'Cs
1109 C4H4Se selenophene   
1110 C3H4O2 Methyl glyoxal 1A'Cs
1111 HOCHCCHOH allenediol 1AC2
1112 C2H4O3 1,2,3-trioxolane 1A'Cs
1113 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1114 CH3OCH2CN Methoxyacetonitrile 1AC1
1115 CH3SO2NH2 methanesulfonamide 1A'Cs
1116 CH2CHOCHCH2 Vinyl ether 1AC1
1117 CH2CHSCHCH2 Divinyl sulfide   
1118 CH3CH2COOH Propanoic Acid 1A'Cs
1119 C2H6O2S Dimethyl sulfone 1A1C2v
1120 C4H8S Thiophene, tetrahydro- 1AC1
1121 C4H10O 1-Butanol 1A'Cs
1122 C4H10O 1-Propanol, 2-methyl- 1AC1
1123 C4H10O Methyl propyl ether 1AC1
1124 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1125 C4H9SH 1-Butanethiol   
1126 BrONO2 Bromine nitrate 1A'Cs
1127 SO2F2 Sulfuryl fluoride 1A1C2v
1128 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1129 CF2Cl2 difluorodichloromethane 1A1C2v
1130 TiF4 Titanium tetrafluoride 1A1Td
1131 CF3Br Bromotrifluoromethane 1A1C3v
1132 GeF4 Germanium tetrafluoride 1A1Td
1133 CBrCl2F bromodichlorofluoromethane   
1134 CBr2ClF dibromochlorofluoromethane   
1135 CBr2Cl2 dibromodichloromethane 1A1C2v
1136 CFBr3 fluorotribromomethane 1A1C3v
1137 CBr3Cl tribromochloromethane 1A1C3v
1138 CBr4 Carbon tetrabromide 1A1Td
1139 SiBr4 Silicon tetrabromide 1A1Td
1140 ClOF3 Chlorine trifluoride oxide 1A'Cs
1141 SF4 Sulfur tetrafluoride 1A1C2v
1142 SeF4 Selenium tetrafluoride   
1143 SCl4 Sulfur tetrachloride   
1144 CF3OH trifluoromethanol 1A'Cs
1145 CH2ClCCCl 1,3-dichloropropyne   
1146 CHCl2CCH 3,3-dichloropropyne   
1147 CHCl2CHO dichloroacetaldehyde   
1148 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1149 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1150 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1151 SiCl3CH3 methyltrichlorosilane 1A1C3v
1152 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1153 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1154 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1155 CH2FCH2CH2F 1,3-difluoropropane   
1156 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1157 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1158 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1159 C2H2N2O Furazan   
1160 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1161 NH3BF3 Amminetrifluoroboron 1A1C3v
1162 C6H2 hexatriyne 1ΣgD∞h
1163 C6H5- phenyl anion 1A1C2v
1164 C6H6 Prismane   
1165 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1166 C6H6 Benzvalene 1A1C2v
1167 C6H6 Dewar Benzene   
1168 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1169 C6H6 Trimethylenecycopropane 1A'D3h
1170 C6H7+ benzene, protonated 1A1C2v
1171 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1172 C6H10 1,5-Hexadiene 1AgC2
1173 C6H10 3-Hexyne 1A1C2v
1174 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1175 C6H12 (E)-hex-3-ene 1AGCi
1176 C6H12 (Z)-hex-3-ene 1AC2
1177 C6H12 2,3-dimethylbut-1-ene 1A'C2
1178 C6H12 hex-1-ene 1A'Cs
1179 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1180 C4H2N2 Fumaronitrile 1AgC2h
1181 C5H6N+ Pyridinium 1A1C2v
1182 Na2CO3 Sodium Carbonate 1A1C2v
1183 MgSO4 Magnesium Sulfate 1A1C2v
1184 C3H2O3 vinylene carbonate   
1185 C2H2O4 Oxalic Acid 1AgC2h
1186 C2H4N2S2 Ethanedithioamide 1AGC2h
1187 C2H4CO3 Ethylene carbonate 1A1C2v
1188 C2H4CO3 Ethylene carbonate 1AC2
1189 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1190 C5H6O 2H-Pyran   
1191 C5H6O Pentadienal   
1192 C4H6O2 γ–Butyrolactone 1AC1
1193 C3H6O3 1,3,5-Trioxane 1A1C1
1194 C3H6S3 1,3,5-Trithiane 1A1C3v
1195 C4H7NO Ethoxyacetonitrile 1A'Cs
1196 C5H8O Cyclopentanone 1AC2
1197 C5H8O Methyl cyclopropyl ketone 1A'Cs
1198 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1199 C5H10O 2-methylbutyraldehyde 1AC1
1200 C5H10O 3-Pentanone 1A1C2v
1201 C4F2 difluorobutadiyne   
1202 ClCOClCO Oxalyl chloride 1AGC2h
1203 B2Cl4 Diboron tetrachloride 1A1D2
1204 C2ClF3 Ethene, chlorotrifluoro-   
1205 CF2CCl2 difluorodichloroethylene 1A1C2v
1206 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1207 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1208 C2Br4 tetrabromoethene   
1209 CF3OF Trifluoromethylhypofluorite 1A'Cs
1210 SiF5- silicon pentafluoride anion   
1211 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1212 PF5 Phosphorus pentafluoride 1A1'D3h
1213 SF5 Sulfur pentafluoride 2A1C4v
1214 SF5+ pentafluoro sulfur cation 1A1'D3h
1215 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1216 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1217 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1218 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1219 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1220 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1221 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1222 CF3COOH trifluoroacetic acid 1A'Cs
1223 C4H3ClO Furan, 2-chloro 1A'Cs
1224 C4H3ClO Furan,3-chloro 1A'Cs
1225 C4H8O2 Butanoic acid 1AC1
1226 C7H7 cycloheptatrienyl radical 2A2C2v
1227 C7H12 Norbornane 1A1C2v
1228 C7H14 cycloheptane 1AC2
1229 CH(CN)3 tricyanomethane   
1230 HN=C=C(CN)2 Dicyanoketenimine   
1231 C6H6O 2,5-Cyclohexadienone 1A1C2v
1232 HO2CCHNH2CH2OH Serine 1AC1
1233 C5H8O2 Acetylacetone 1AC2
1234 C7H10 Norbornene   
1235 C6H12O Oxepane   
1236 F2CCCF2 tetrafluoroallene   
1237 CF3COO- trifluoro acetate anion 1A'Cs
1238 CF3COF trifluoroacetyl fluoride 1A'Cs
1239 PF6 Hexafluorophosphate neutral 2B2C2v
1240 PF6- Hexafluorophosphate ion 1A1GOh
1241 SF6 Sulfur Hexafluoride 1A1GOh
1242 SeF6 Selenium hexafluoride 1A1GOh
1243 SF5Cl sulfur chloropentafluoride 1A1C4v
1244 CF3CHF2 pentafluoroethane 1A'Cs
1245 C8H6 Calicene 1A1C2v
1246 C8H6 benzocyclobutadiene 1A1C2v
1247 C8H6 Pentalene 1AgC2h
1248 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1249 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1250 C6H12N2 Triethylenediamine 1A1D3
1251 S4N4 Tetrasulfur tetranitride   
1252 C6H5CHO benzaldehyde 1A'Cs
1253 C5H9NO2 Proline 1AC1
1254 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1255 C4F4 tetrafluorcyclobutadiene 1AGC2h
1256 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1257 C2Cl6 hexachloroethane 1A1gD3d
1258 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1259 C6H4Cl2 1,4-dichlorobenzene   
1260 C6H5NO nitrosobenzene 1A'Cs
1261 C9H8 Indene 1A'Cs
1262 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1263 C9H20 Nonane 1A1C2v
1264 C(CN)4 tetracyanomethane 1A1Td
1265 C3H3N3O3 cyanuric acid 1A1'D3h
1266 CH3COC6H5 acetophenone 1AC1
1267 C3F6 hexafluoropropene   
1268 C6H3F3 Benzene trifluoride 123 1A1C2v
1269 C8H18O 1-Octanol   
1270 C10H8 Azulene 1A1C2v
1271 C10H8 naphthalene 1AgD2h
1272 C10H10 bullvalene   
1273 C12H8 biphenylene 1AgD2h
1274 C12H10 Heptalene 1AC2
1275 S2F10 disulphur decafluoride   
1276 C12H10N2 azobenzene 1AGC2h
1277 C6H5COC6H5 benzophenone 1AC2

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 KH+ Potassium hydrogen cation kh+  
19 CuH Copper monohydride cuh  
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 BeH- berylium monohydride anion beh-  
29 BeH+ beryllium monohydride cation beh+  
30 MgH- magnesium monohydride anion mgh-  
31 MgH+ magnesium monohydride cation mgh+  
32 ZnH Zinc monohydride znh  
33 CaH2 Calcium Hydride cah2  
34 ZnH2 Zinc hydride znh2  
35 B- Boron atom anion b-  
36 BH- boron monohydride anion bh-  
37 BH+ boron monohydride cation bh+  
38 AlH aluminum monohydride alh  
39 AlH- aluminum monohydride anion alh-  
40 AlH+ aluminum monohydride cation alh+  
41 BH2 boron dihydride bh2  
42 AlH2 aluminum dihydride alh2  
43 AlH2- aluminum dihydride anion alh2-  
44 AlH2+ aluminum dihydride cation alh2+  
45 BH3- boron trihydride anion bh3-  
46 AlH3+ aluminum trihydride cation alh3+  
47 AlH4- Aluminum tetrahydride anion alh4-  
48 C- Carbon atom anion c-  
49 Ti Titanium atom ti  
50 Ti- Titanium atom anion ti-  
51 Ti+ Titanium atom cation ti+  
52 Sn Tin atom sn  
53 Sn+ Tin cation sn+  
54 CH- methylidyne anion ch-  
55 CH+ Methylidyne cation ch+  
56 SiH2- silicon dihydride anion sih2-  
57 SiH2+ silicon dihydride cation sih2+  
58 SiH3- Silyl anion sih3-  
59 CH4+ Methane cation ch4+  
60 SiH4+ Silane cation sih4+  
61 SnH4 Stannane snh4  
62 N- Nitrogen atom anion n-  
63 P- Phosphorus atom anion p-  
64 P+ Phosphorus atom cation p+  
65 Sb Antimony atom sb  
66 NH Imidogen nh  
67 NH- Imidogen anion nh-  
68 NH+ imidogen cation nh+  
69 PH- phosphorus monohydride anion ph-  
70 PH+ phosphorus monohydride cation ph+  
71 SbH Antimony monohydride sbh  
72 ND2 Amidogen-d2 nd2  
73 NH2- amino anion nh2-  
74 PH2 Phosphino radical ph2  
75 PH2- Phosphino anion ph2-  
76 PH2+ Phosphino cation ph2+  
77 AsH2 Arsenic dihydride ash2  
78 ND3 Ammonia-d3 nd3  
79 SbH3 Stibine sbh3  
80 O- Oxygen atom anion o-  
81 Cr Chromium atom cr  
82 Te Tellurium atom te  
83 Te+ Tellurium atom cation te+  
84 DO Hydroxyl-d od  
85 TeH Telluryl radical teh  
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 LiK Lithium Potassium lik  
111 NaK Sodium Potassium nak  
112 Cu2 Copper diatomic cu2  
113 LiBe Lithium Beryllium libe  
114 LiMg Lithium magnesium limg  
115 NaBe Sodium Beryllium nabe  
116 NaMg Sodium Magnesium namg  
117 Be2- Beryllium diatomic anion be2-  
118 Be2+ Beryllium diatomic cation be2+  
119 Mg2- magnesium diatomic anion mg2-  
120 Mg2+ magnesium diatomic cation mg2+  
121 B2- Boron diatomic anion b2-  
122 Al2 Aluminum diatomic al2  
123 Al2- aluminum diatomic anion al2-  
124 Al2+ aluminum diatomic cation al2+  
125 BC- boron monocarbide anion bc-  
126 BC+ boron monocarbide cation bc+  
127 C2- carbon diatomic anion c2-  
128 SiC- silicon monocarbide anion sic-  
129 SiC+ silicon monocarbide cation sic+  
130 Si2 Silicon diatomic si2  
131 Si2- silcon diatomic anion si2-  
132 Si2+ silcon diatomic cation si2+  
133 Ge2 Germanium diatomic ge2  
134 C2H+ Ethynyl cation c2h+  
135 ZnCH2 Zinc methylene znch2  
136 CCH2 vinylidene vinylidene  
137 CuCH3 monomethyl copper cuch3  
138 ZnCH3 Zinc monomethyl znch3  
139 CH3CH methylmethylene ch3ch  
140 CH2SiH2 silaethylene ch2sih2  
141 C2H5+ Ethyl cation c2h5+  
142 C2H6+ ethane cation c2h6+  
143 CH3SiH3 methyl silane ch3sih3  
144 C2H7+ Ethane, protonated c2h7+  
145 LiN+ Lithium Nitride cation lin+  
146 BeN- Beryllium mononitride anion ben-  
147 BN- boron nitride anion bn-  
148 AlN- aluminum mononitride anion aln-  
149 AlN+ aluminum mononitride cation aln+  
150 BN+ boron nitride cation bn+  
151 AlN Aluminum nitride aln  
152 CN+ Cyano cation cn+  
153 CP Carbon monophosphide cp  
154 CP- carbon monophosphide anion cp-  
155 CP+ carbon monophosphide cation cp+  
156 SiN Silicon nitride sin  
157 SiN- silicon mononitride anion sin-  
158 SiN+ silicon mononitride cation sin+  
159 SiP- Silicon monophosphide anion sip-  
160 SiP+ Silicon monophosphide cation sip+  
161 TiN Titanium mononitride tin  
162 PN- phosphorus nitride anion pn-  
163 PN+ phosphorus nitride cation pn+  
164 P2- phosphorus diatomic anion p2-  
165 P2+ phosphorus diatomic cation p2+  
166 SbN Antimony nitride sbn  
167 As2 Arsenic diatomic as2  
168 HNB hydrogen nitrogen boron hnb  
169 HCN- Hydrogen cyanide anion hcn-  
170 NNH Dinitrogen monohydride nnh  
171 HPO Hydrogen phosphorus oxide hpo  
172 HPO+ Hydrogen phosphorus oxide cation hpo+  
173 CNH2+ N-protonated hydrogen isocyanide cnh2+  
174 H2CN+ hydrocyanonium cation h2cn+  
175 HCNH+ N-protonated HCN hcnh+  
176 P2H4 Diphosphine p2h4  
177 CH3NH3+ protonated methylamine ch3nh3+  
178 LiO- lithium oxide anion lio-  
179 LiO+ lithium oxide cation lio+  
180 NaO- sodium oxide anion nao-  
181 NaO+ sodium oxide cation nao+  
182 CuO Copper Monoxide cuo  
183 BeO- Beryllium monoxide anion beo-  
184 BeS beryllium sulfide bes  
185 MgO magnesium oxide mgo  
186 MgO- magnesium oxide anion mgo-  
187 MgO+ magnesium oxide cation mgo+  
188 MgS magnesium sulfide mgs  
189 MgS- magnesium sulfide anion mgs-  
190 MgS+ magnesium sulfide cation mgs+  
191 ZnO zinc monoxide zno  
192 ZnS Zinc sulfide zns  
193 BeS- Beryllium monosulfide anion bes-  
194 BeS+ Beryllium monosulfide cation bes+  
195 BO- boron monoxide anion bo-  
196 AlO Aluminum monoxide alo  
197 AlO- Aluminum monoxide anion alo-  
198 AlO+ aluminum monoxide cation alo+  
199 BS boron sulfide bs  
200 BS- boron monosulfide anion bs-  
201 BS+ boron monosulfide cation bs+  
202 AlS Aluminum sulfide als  
203 AlS- aluminum monosulfide anion als-  
204 AlS+ aluminum monosulfide cation als+  
205 BO+ boron monoxide cation bo+  
206 CS- carbon monosulfide anion cs-  
207 CS+ carbon monosulfide cation cs+  
208 SiO- silicon monoxide anion sio-  
209 SiO+ silicon monoxide cation sio+  
210 SiS- silicon monosulfide anion sis-  
211 SiS+ silicon monosulfide cation sis+  
212 CSe- Carbon monoselenide anion cse-  
213 CSe+ Carbon monoselenide cation cse+  
214 NS+ nitrogen sulfide cation ns+  
215 PO- phosphorus monoxide anion po-  
216 PO+ phosphorus monoxide cation po+  
217 PS- phosphorus monosulfide anion ps-  
218 PS+ phosphorus monosulfide cation ps+  
219 AsO Arsenic monoxide aso  
220 SO- sulfur monoxide anion so-  
221 S2- sulfur diatomic anion s2-  
222 S2+ sulfur diatomic cation s2+  
223 SeO- selenium monoxide anion seo-  
224 SeO+ selenium monoxide cation seo+  
225 SeS Selenium monosulfide ses  
226 SeS- selenium monosulfide anion ses-  
227 SeS+ selenium monosulfide cation ses+  
228 TeO Tellurium monoxide teo  
229 Se2- selenium diatomic anion se2-  
230 Se2+ selenium diatomic cation se2+  
231 Te2 Tellurium diatomic te2  
232 NaOH sodium hydroxide naoh  
233 MgOH magnesium hydroxide mgoh  
234 CaOH Calcium monohydroxide caoh  
235 HCS Thioformyl radical hcs  
236 HCS- Thioformyl anion hcs-  
237 HCS+ Thioformyl cation hcs+  
238 HNO- Nitrosyl hydride anion hno-  
239 HNS Sulfur imide hns  
240 HNS- Sulfur imide anion hns-  
241 HO2- Hydroperoxy anion ho2-  
242 CH3O Methoxy radical ch3o  
243 CH3S thiomethoxy ch3s  
244 H3O2+ hydrogen peroxide, protonated h3o2+  
245 CH3OH2+ Methanol, protonated ch3oh2+  
246 H2ONH3 Water Ammonia Dimer h2onh3  
247 LiCl- lithium chloride anion licl-  
248 LiCl+ lithium chloride cation licl+  
249 NaF- sodium fluoride anion naf-  
250 KF Potassium Fluoride kf  
251 NaCl- sodium chloride anion nacl-  
252 NaCl+ sodium chloride cation nacl+  
253 KCl Potassium Chloride kcl  
254 CuF Copper monofluoride cuf  
255 LiBr- lithium bromide anion libr-  
256 LiBr+ lithium bromide cation libr+  
257 CuCl Copper monochloride cucl  
258 NaBr Sodium Bromide nabr  
259 NaBr- sodium bromide anion nabr-  
260 NaBr+ sodium bromide cation nabr+  
261 KBr Potassium Bromide kbr  
262 LiI Lithium Iodide lii  
263 NaI Sodium Iodide nai  
264 KI Potassium Iodide ki  
265 LiF- lithium fluoride anion lif-  
266 BeF Beryllium monofluoride bef  
267 BeF+ Beryllium monofluoride cation bef+  
268 BeCl beryllium monochloride becl  
269 MgF Magnesium monofluoride mgf  
270 MgF- magnesium fluoride anion mgf-  
271 CaF Calcium monofluoride caf  
272 MgCl magnesium monochloride mgcl  
273 MgCl- magnesium monochloride anion mgcl-  
274 MgCl+ magnesium monochloride cation mgcl+  
275 CaCl calcium monochloride cacl  
276 ZnF- Zinc monofluoride anion znf-  
277 ZnF+ Zinc monofluoride cation znf+  
278 ZnCl Zinc monochloride zncl  
279 BeCl- beryllium monochloride anion becl-  
280 BeCl+ beryllium monochloride cation becl+  
281 BF- Boron monofluoride anion bf-  
282 BF+ Boron monofluoride cation bf+  
283 AlF- Aluminum monofluoride anion alf-  
284 AlF+ Aluminum monofluoride cation alf+  
285 BCl boron monochloride bcl  
286 BCl- boron monochloride anion bcl-  
287 BCl+ boron monochloride cation bcl+  
288 AlCl- aluminum monochloride anion alcl-  
289 AlCl+ aluminum monochloride cation alcl+  
290 AlI Aluminum monoiodide ali  
291 CF- carbon monofluoride anion cf-  
292 CF+ carbon monofluoride cation cf+  
293 CCl carbon monochloride ccl  
294 CCl- carbon monochloride anion ccl-  
295 CCl+ carbon monochloride cation ccl+  
296 SiCl- silicon monochloride anion sicl-  
297 SiCl+ silicon monochloride cation sicl+  
298 NF nitrogen fluoride nf  
299 NF- nitrogen monofluorine anion nf-  
300 NF+ nitrogen monofluoirde cation nf+  
301 NCl- nitrogen monochloride anion ncl-  
302 NCl+ nitrogen monochloride cation ncl+  
303 PF phosphorus monofluoride pf  
304 PF- phosphorus monofluoride anion pf-  
305 PF+ phosphorus monofluoride cation pf+  
306 PCl phosphorus chloride pcl  
307 PCl- phosphorus monochloride anion pcl-  
308 PCl+ phosphorus monochloride cation pcl+  
309 SbF Antimony monofluoride sbf  
310 SbCl Antimony monochloride sbcl  
311 FO- flourine oxide anion fo-  
312 FO+ fluorine monoxide cation fo+  
313 ClO- chlorine monoxide anion clo-  
314 SF- sulfur monofluoride anion sf-  
315 SCl- sulfur monochloride anion scl-  
316 IO Iodine monoxide io  
317 ClF- clorine monofluoride anion clf-  
318 BrF- bromine fluoride anion brf-  
319 BrF+ bromine fluoride cation brf+  
320 BrCl- bromine chloride anion brcl-  
321 BrCl+ bromine chloride cation brcl+  
322 IF Iodine monofluoride if  
323 ICl Iodine monochloride icl  
324 IBr Iodine monobromide ibr  
325 I2 Iodine diatomic i2  
326 I2+ Iodine diatomic cation i2+  
327 CHBr bromomethylene chbr  
328 DOCl Hypochlorous acid-d docl  
329 HOI Hypoiodous acid hoi  
330 FHF Hydrogen difluoride fhf  
331 FHF- Hydrogen difluoride anion fhf-  
332 NH2F monofluoroamine nh2f  
333 H2F2 Hydrogen fluoride dimer h2f2  
334 CH3Cl+ Methyl chloride cation ch3cl+  
335 CH3I methyl iodide ch3i  
336 SiH3I Silyl Iodide sih3i  
337 Ne2 Neon diatomic ne2  
338 C3+ carbon trimer cation c3+  
339 C3H3 Propargyl radical propargyl  
340 C3H3- Propargyl anion c3h3-  
341 C3H3+ cyclopropenyl cation cpr+  
342 C3H3+ Propargyl cation c3h3+  
343 C3H5+ Allyl cation allyl+  
344 Zn(CH3)2 dimethyl zinc dmz  
345 C3H7+ cyclopropane, protonated c3h7+  
346 CuCN Copper cyanide cucn  
347 N3- azide anion n3-  
348 HCNN diazomethyl radical hcnn  
349 CH2N2 diazirine ch2n2  
350 CH2NN diazomethane ch2nn  
351 CH3CN+ Acetonitrile cation ch3cn+  
352 NHCHNH2 aminomethanimine cn2h4  
353 C2H5N Aziridine c2h5n  
354 CH2CHNH2 aminoethene aminoethene  
355 CH2NCH3 N-methylmethanimine nmm  
356 CH3CHNH ethanimine ethanimine  
357 NH2BHNH2 diaminoborane nh2bhnh2  
358 NH2CH2NH3+ diaminoethane, protonated pdam  
359 Li2O+ dilithium oxide cation li2o+  
360 CNO- fulminate cno-  
361 NCO- cyanate nco-  
362 SCN thiocyanato radical scn  
363 SCN- thiocyanide anion scn-  
364 BO2 Boron dioxide bo2  
365 BO2- Boron dioxide anion bo2-  
366 BO2+ Boron dioxide cation bo2+  
367 N2O+ Nitrous oxide cation n2o+  
368 CO2- Carbon dioxide anion co2-  
369 OCS+ Carbonyl sulfide cation cos+  
370 SiO2 silicon dioxide sio2  
371 CS2+ Carbon disulfide cation cs2+  
372 SCTe Carbon sulfide Telluride scte  
373 NO2- Nitrogen dioxide anion no2-  
374 PO2 Phosphorus dioxide po2  
375 PO2- Phosphorus dioxide anion po2-  
376 PO2+ Phosphorus dioxide cation po2+  
377 O3- Ozone anion o3-  
378 O3+ Ozone cation o3+  
379 SO2- Sulfur dioxide anion so2-  
380 SO2+ Sulfur dioxide cation so2+  
381 S3- Sulfur trimer anion s3-  
382 TeO2 Tellurium Dioxide teo2  
383 CS2H+ Carbon disulfide, protonated cs2h+  
384 HNCO Isocyanic acid hnco  
385 HOCN cyanic acid hocn  
386 HCO2- formate anion hco2-  
387 HNNO nitrosoazane hnno  
388 HOCO+ Hydrocarboxyl cation hoco+  
389 HNO2 Nitrous acid hno2  
390 HNO2+ nitrous acid cation hno2+  
391 CH2CO+ Ketene cation ch2co+  
392 HCCOH ethynol hccoh  
393 Mg(OH)2 Magnesium dihydroxide h2mgo2  
394 CH2CHO Vinyloxy radical ch2cho  
395 CH3CO Acetyl radical ch3co  
396 CH3CO- Acetyl anion ch3co-  
397 CH3CO+ acetyl cation ch3co+  
398 CH2OOH CH2OOH radical ch2ooh  
399 CH3OO methylperoxy radical ch3oo  
400 CH3OO- methylperoxy anion ch3oo-  
401 CH3OO+ methylperoxy cation ch3oo+  
402 CH2CHOH ethenol ch2choh  
403 NH3CHO+ Formamide, N-Protonated nh3cho+  
404 CH3OOH Methyl peroxide ch3ooh  
405 H2OH2CO water formaldehyde dimer h2oh2co  
406 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
407 CH3CH2O Ethoxy radical ethoxy  
408 CH3OCH2 methoxymethyl radical ch3och2  
409 CH3OHH2O methanol water dimer ch3ohh2o  
410 H2OCH3OH water methanol dimer h2och3oh  
411 ZnF2 Zinc difluoride znf2  
412 ICN Cyanogen iodide icn  
413 MgCl2 Magnesium dichloride mgcl2  
414 ZnCl2 Zinc dichloride zncl2  
415 CaF2 Calcium difluoride caf2  
416 BrNO Nitrosyl bromide brno  
417 INO Nitrosyl iodide ino  
418 CF2- Difluoromethylene anion cf2-  
419 CF2+ Difluoromethylene cation cf2+  
420 CCl2 dichloromethylene ccl2  
421 CCl2- dichloromethylene anion ccl2-  
422 CCl2+ dichloromethylene cation ccl2+  
423 SiCl2 Dichlorosilylene sicl2  
424 FOO Dioxygen monofluoride radical foo  
425 ClOO chloroperoxy radical cloo  
426 ClOO+ chloroperoxy cation cloo+  
427 OClO+ Chlorine dioxide cation oclo+  
428 ClS2 Sulfur chloride cls2  
429 NF2 Difluoroamino radical nf2  
430 NF2+ Difluoroamino cation nf2+  
431 SF2+ sulfur difluoride cation sf2+  
432 Cl2O Dichlorine monoxide cl2o  
433 BrOCl Bromine hypochlorite brocl  
434 BrOBr Bromine oxide brobr  
435 I3- triiodide i3-  
436 HCCF+ fluoroacetylene cation hccf+  
437 COHCl Formyl chloride cohcl  
438 COHBr Formyl bromide cohbr  
439 BHF2 Difluoroborane bhf2  
440 BHCl2 Borane, dichloro- bhcl2  
441 HOClO Chlorous acid hoclo  
442 CH2FI fluoroiodomethane ch2fi  
443 CH2ClI chloroiodomethane ch2cli  
444 CH2BrI bromoiodomethane ch2bri  
445 CH2I2 Diiodomethane ch2i2  
446 CH2CHF+ fluoroethene cation ch2chf+  
447 C2H3I Vinyl iodide c2h3i  
448 CH3OCl methyl hypochlorite ch3ocl  
449 CH3SiFH2 fluoromethylsilane ch3sifh2  
450 C2H5I Ethyl iodide c2h5i  
451 XeF2 Xenon difluoride xef2  
452 C4+ Carbon tetramer cation c4+  
453 H2CCCCH2 Butatriene h2cccch2  
454 CH2CHCHCH2 1,3-Butadiene c106990  
455 CH3CCCH3 2-Butyne c503173  
456 CH3CHCHCH3 2-Butene, (E)- bute2e  
457 B(CH3)3 trimethylborane bme3  
458 Al(CH3)3 trimethyl aluminum tma  
459 C(CH3)3 Tert-butyl radical tbutyl  
460 CH2CH(CH3)2 Isobutyl radical isobutyl  
461 CH3CHCH2CH3 2-Butyl radical butyl2  
462 SiH(CH3)3 trimethylsilane trimsi  
463 C2N2+ Cyanogen cation c2n2+  
464 P4 Phosphorus tetramer p4  
465 C3H3N+ acrylonitrile cation ch2chcn+  
466 CH5N3 Guanidine guanidine  
467 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
468 CH6N3+ guanidinium ch6n3+  
469 C3H7N Azetidine azet  
470 C2H8N2 Ethylenediamine ethdiam  
471 CH3NHNHCH3 dimethyl hydrazine dmh  
472 As(CH3)3 trimethyl arsine tmas  
473 Li2O2 dilithium dioxide li2o2  
474 B2O2 Diboron dioxide b2o2  
475 CO3-- carbonate co3--  
476 NO3 Nitrogen trioxide no3  
477 SO3- Sulfur trioxide anion so3-  
478 SO3+ Sulfur trioxide cation so3+  
479 TeO3 Tellurium trioxide teo3  
480 HCO3- bicarbonate anion hco3-  
481 HSO3 Hydroxysulfonyl radical hso3  
482 C2H2CO cyclopropenone c2h2co  
483 HCCCHO 2-propynal hcccho  
484 C2H2O2+ Ethanedial cation c2h2o2+  
485 H2CO3 Carbonic acid h2co3  
486 H2CS3 thiocarbonic acid h2cs3  
487 H2NO3+ Nitric Acid, Protonated h2no3+  
488 C2H3NO Nitrosoethylene c2h3no  
489 CH3COO- acetate anion ch3coo-  
490 H3BO3 Boric acid h3bo3  
491 H3CO3+ carbonic acid, protonated h3co3+  
492 C3H4O 2-Propyn-1-ol c107197  
493 C3H4O allenol c9000071  
494 C3H4O Methylketene c6004440  
495 NH2CONH2+ Urea cation urea+  
496 NH2CSNH2 Thiourea thiourea  
497 C2H4O2 1,3-dioxetane c2h4o2  
498 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
499 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
500 HCOOHH2O Formic acid water dimer hcoohh2o  
501 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
502 C2H5OO ethylperoxy radical c2h5oo  
503 CH3COCH3 Acetone acetone  
504 C2H6O2 1,2-Ethanediol ethdiol  
505 CH3OOCH3 dimethylperoxide dmp  
506 CH3SOCH3 Dimethyl sulfoxide dmso  
507 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
508 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
509 CH3COHCH3+ acetone, protonated acetoneh+  
510 C3H7SH 1-Propanethiol prsh  
511 CH3CHSHCH3 2-Propanethiol isoprsh  
512 CH3SCH2CH3 Ethane, (methylthio)- etsme  
513 H2OCH3OCH3 water dimethylether dimer h2och3och3  
514 Na2F2 Sodium Fluoride Dimer na2f2  
515 Na2Cl2 Disodium dichloride na2cl2  
516 C2F2 difluoroacetylene c2f2  
517 C2Cl2 dichloroacetylene c2cl2  
518 C2Cl2+ dichloroacetylene cation c2cl2+  
519 BrONO Bromine nitrite brono  
520 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
521 COFCl Carbonic chloride fluoride cofcl  
522 COBr2 Carbonic dibromide cobr2  
523 BF3- Borane, trifluoro- anion bf3-  
524 AlF2Cl Aluminum chloride difluoride alclf2  
525 AlFCl2 Aluminum dichloride fluoride alcl2f  
526 AlCl3 Aluminum trichloride alcl3  
527 AlBr3 Aluminum Bromide albr3  
528 ClO3 Chlorine trioxide clo3  
529 ClO3- chlorate anion clo3-  
530 BrO3- Bromate anion bro3-  
531 CF3 Trifluoromethyl radical cf3  
532 CCl3 Trichloromethyl radical ccl3  
533 CCl3- Trichloromethyl anion ccl3-  
534 CCl3+ Trichloromethyl cation ccl3+  
535 SiCl3 trichlorosilyl radical sicl3  
536 SiCl3+ trichlorosilyl cation sicl3+  
537 FSSF Difluorodisulfane fssf  
538 SeOCl2 selenium oxychloride seocl2  
539 NF3- Nitrogen trifluoride anion nf3-  
540 NF3+ Nitrogen trifluoride cation nf3+  
541 SbF3 Antimony Trifluoride sbf3  
542 SbCl3 Antimony Trichloride sbcl3  
543 AsBr3 Arsenic tribromide asbr3  
544 NI3 Nitrogen triiodide ni3  
545 PI3 Phosphorus triiodide pi3  
546 ClSSCl Disulfur dichloride s2cl2  
547 BrF3 Bromine trifluoride brf3  
548 IF3 iodone trifluoride if3  
549 CHF2Cl difluorochloromethane chf2cl  
550 CHF2I difluoroiodomethane chf2i  
551 CHFClI fluorochloroiodomethane chfcli  
552 CHCl2I dichloroiodomethane chcl2i  
553 CHClBr2 Methane, dibromochloro- chclbr2  
554 CHI3 Iodoform chi3  
555 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
556 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
557 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
558 C2H2Br2 1,1-dibromoethene c2h2br2  
559 CH2FCHO Fluoroacetaldehyde ch2fcho  
560 CH2ClCHO chloroacetaldehyde ch2clcho  
561 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
562 CH2CFCH3 2-fluoropropene 2fpro  
563 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
564 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
565 CH3CH2CH2Br n-propyl bromide prbr  
566 CH3CHBrCH3 i-propyl bromide iprbr  
567 C3H9O+ trimethyl oxonium cation c3h9o+  
568 C5H5- cylopentadienyl anion c5h5-  
569 C5H6 1,3-Cyclopentadiene c542927  
570 C5H6 1-Buten-3-yne, 2-methyl- c78808  
571 C5H6 3-Penten-1-yne, (E)- c2004695  
572 C5H6 3-Penten-1-yne, (Z)- c1574409  
573 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
574 C5H6 Cyclopropylacetylene c6746947  
575 C5H7 1,3-pentadienyl radical pdyl  
576 C5H7 cyclopentenyl radical cpyl  
577 C5H8 1,2-Butadiene, 3-methyl- c598254  
578 C5H8 1,2-Pentadiene c591957  
579 C5H8 1,3-Butadiene, 2-methyl- c78795  
580 C5H8 1,3-Pentadiene, (E)- c2004708  
581 C5H8 1,3-Pentadiene, (Z)- c1574410  
582 C5H8 1,4-Pentadiene c591935  
583 C5H8 1-pentyne a1pentyne  
584 C5H8 2,3-Pentadiene c591968  
585 C5H8 Cyclobutane, methylene- c1120565  
586 C5H8 Cyclopentene c142290  
587 CH3CCCH2CH3 2-Pentyne 2pentyne  
588 C5H10 1-Butene, 2-methyl- c563462  
589 C5H10 2-Butene, 2-methyl- c513359  
590 C5H10 2-Pentene, (E)- c646048  
591 C5H10 2-Pentene, (Z)- c627203  
592 C5H10 Cyclopentane c287923  
593 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
594 CH2CHCH2CH2CH3 1-pentene pentene  
595 C5H11 2-Methylbut-2-yl radical c4348350  
596 C5H12 Butane, 2-methyl- buta2  
597 C5H12 Pentane pentane  
598 C5H12 Propane, 2,2-dimethyl- neopentane  
599 Si(CH3)4 tetramethylsilane tms  
600 N2O3 Dinitrogen trioxide n2o3  
601 C3H2N2 Malononitrile c3h2n2  
602 C2H3N3 1H-1,2,4-Triazole c288880  
603 C3H4N2 1H-Pyrazole 1hpyraz  
604 C4H5N (E)-2-Butenenitrile c627269  
605 C4H5N (Z)-2-Butenenitrile c1190767  
606 C4H5N 2H-pyrrole pyrrole2  
607 C4H5N 3H-pyrrole pyrrole3  
608 C4H5N Cyclopropanecarbonitrile c5500210  
609 CH2CHCH2CN Allylcyanide ch2chch2cn  
610 C3H6N2 3-Aminopropionitrile c151188  
611 C5H8 Bicyclo[2.1.0]pentane c185944  
612 C5H8 Spiropentane c157404  
613 C4H9N Cyclobutylamine cbam  
614 C4H9N Pyrrolidine pyrrolidine  
615 C3H10N2 1,2-Diaminopropane diampr12  
616 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
617 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
618 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
619 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
620 C3O2+ Carbon suboxide cation c3o2+  
621 CaCO3 Calcium Carbonate caco3  
622 PO4--- phosphate po4---  
623 SO4-- sulfate so4--  
624 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
625 CHOCOOH oxo acetic acid oaa  
626 H2SO4 Sulfuric acid h2so4  
627 CH3C(O)OO acetyl peroxy radical ch3coo2  
628 CH3NO3 Methyl nitrate ch3no3  
629 H3PO4 Phosphoric Acid h3po4  
630 C4H4O Furan furan  
631 C4H4O+ Furan cation furan+  
632 C4H4S Thiophene furans  
633 C3H4O2 β–Propiolactone beta  
634 C3H4O2 2-Propenoic acid propenoic2  
635 C3H4O2 propanedial propanedial  
636 C3H4O2 propenalol propenalol  
637 C2H4O3 trioxolane124 triox  
638 HOCH2COOH Hydroxyacetic acid hac  
639 CH2CHCONH2 Acrylamide c79061  
640 CH5N3S Hydrazinecarbothioamide c79196  
641 H2NCH2COOH Glycine glycine  
642 C4H6O cis-2-butenal butenal2c  
643 C4H6O Cyclobutanone cbutone  
644 C4H6O Furan, 2,3-dihydro- furan23h  
645 C4H6O Furan, 2,5-dihydro- furan25h  
646 CHOCHCHCH3 2-Butenal butenal2  
647 C4H6S Thiophene, 2,3-dihydro- thiop23h  
648 C4H6S Thiophene, 2,5-dihydro- thiop25h  
649 C2H6N2O Urea, methyl- c598505  
650 C3H6O2 1,3-Dioxolane dioxolane  
651 CH3COOCH3 methyl acetate aame  
652 HCOOC2H5 Ethyl formate faee  
653 CH3SSSCH3 dimethyl trisulfide c2h6s3  
654 C3H7NO dimethylformamide dmf  
655 C3H7NO Propanamide propanam  
656 C2H3OC2H5 Ethene, ethoxy- c109922  
657 C4H8O Cyclobutanol c2919235  
658 C4H8O Furan, tetrahydro- thf  
659 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
660 CH3COCH2CH3 2-Butanone buta2one  
661 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
662 CHOCH2CH2CH3 Butanal butanal  
663 C3H8O2 1,3-Propanediol c504632  
664 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
665 C3H8O2 Methane, dimethoxy- c109875  
666 C3H8O2 Propylene glycol c57556  
667 C3H8S2 1,3-Propanedithiol c109808  
668 C4H10O 2-Butanol, (.+/-.)- butanol2  
669 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
670 C4H10O Ethoxy ethane etoet  
671 C4H10O Propane, 2-methoxy- c598538  
672 C4H10O+ 1-Butanol cation butanol1+  
673 C2H5SC2H5 Diethyl sulfide etset  
674 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
675 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
676 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
677 FNO3 Fluorine nitrate fno3  
678 ClONO2 Chlorine nitrate clono2  
679 TiCl4 Titanium tetrachloride ticl4  
680 ClO4- perchlorate anion clo4-  
681 BF4- tetrafluoroboron anion bf4-  
682 ClFO3 Perchloryl fluoride clfo3  
683 SO2Cl2 Sulfuryl chloride so2cl2  
684 F3NO Nitrogen trifluoride oxide f3no  
685 F3PO Phosphoryl fluoride pf3o  
686 Cl3PO Phosphoryl chloride pcl3o  
687 CF4 Carbon tetrafluoride cf4  
688 SiF4 Silicon tetrafluoride sif4  
689 CFCl3 Trichloromonofluoromethane cfcl3  
690 CCl4 Carbon tetrachloride ccl4  
691 CCl4+ Carbon tetrachloride cation ccl4+  
692 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
693 SiCl4 Silane, tetrachloro- sicl4  
694 CF3I trifluoroiodomethane cf3i  
695 CBrCl3 Methane, bromotrichloro- cbrcl3  
696 CBr2F2 Methane, dibromodifluoro- cbr2f2  
697 GeCl4 Germanium Tetrachloride gecl4  
698 CCl3I trichloroiodomethane ccl3i  
699 CFClBrI fluorochlorobromoiodomethane cfclbri  
700 CF2I2 difluorodiiodomethane cf2i2  
701 CCl2I2 dichlorodiiodomethane ccl2i2  
702 CBr3I tribromoiododmethane cbr3i  
703 GeBr4 Germanium tetrabromide gebr4  
704 CI4 tetraiodomethane ci4  
705 SiI4 silicon tetraiodide sii4  
706 C2HF3 Trifluoroethylene c2hf3  
707 C2HF3+ Trifluoroethylene cation c2hf3+  
708 CHClCCl2 Trichloroethylene chclccl2  
709 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
710 HClO4 perchloric acid hclo4  
711 HSO3F Fluorosulfonic acid hso3f  
712 CHClCCHCl 1,3-dichloroallene chclcchcl  
713 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
714 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
715 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
716 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
717 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
718 NH3BCl3 Amminetrichloroboron nh3bcl3  
719 C3H5ClO Oxirane, (chloromethyl)- c106898  
720 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
721 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
722 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
723 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
724 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
725 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
726 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
727 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
728 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
729 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
730 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
731 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
732 C4H9F 1-fluorobutane butaf1  
733 CH3CHFCH2CH3 2-fluorobutane butaf2  
734 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
735 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
736 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
737 XeF4 Xenon tetrafluoride xef4  
738 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
739 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
740 C6H4 Benzyne benzyne  
741 C6H5 phenyl phenyl  
742 C6H6 2,4-Hexadiyne hexadiyne  
743 C6H6 3,4-Dimethylenecyclobutene cb34m  
744 C6H6 Benzene benzene  
745 C6H6+ Benzene cation c6h6+  
746 C6H8 (E)-hexa-1,3,5-triene c821078  
747 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
748 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
749 C6H8 1,3-Cyclohexadiene cyhexadiene13  
750 C6H8 1,4-Cyclohexadiene cyhexadiene14  
751 C6H8 3-Methylenecyclopentene c930267  
752 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
753 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
754 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
755 C6H10 1,3-Hexadiene, (E)- hexdi13e  
756 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
757 C6H10 1,4-Hexadiene, (E)- hexdi14t  
758 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
759 C6H10 1-Butyne, 3,3-dimethyl- c917920  
760 C6H10 1-Hexyne hexyne1  
761 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
762 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
763 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
764 C6H10 2-Hexyne c764352  
765 C6H10 cyclohexene cyclohexene  
766 C6H10 Cyclopentene, 1-methyl- c693890  
767 C6H10 Cyclopentene, 3-methyl- c1120623  
768 C6H10 Cyclopentene, 4-methyl- c1759815  
769 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
770 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
771 C6H12 (E)-2-Hexene e2hexene  
772 C6H12 (E)-3-methylpent-2-ene c616126  
773 C6H12 (Z)-3-methylpent-2-ene c922623  
774 C6H12 (Z)-hex-2-ene z2hexene  
775 C6H12 2,3-dimethyl-but-2-ene tmeet  
776 C6H12 3-methylenepentane c760214  
777 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
778 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
779 C6H12 Cyclohexane cyclohexane  
780 C6H12 Cyclopentane, methyl- c96377  
781 C6H12 Ethylcyclobutane c4806615  
782 C6H14 Butane, 2,2-dimethyl- buta22  
783 C6H14 Butane, 2,3-dimethyl- buta23  
784 C6H14 Hexane hexane  
785 C6H14 Pentane, 2-methyl- penta2  
786 C6H14 Pentane, 3-methyl- penta3  
787 C4N2 2-Butynedinitrile c4n2  
788 C2H2N4 sym-tetrazine ttz  
789 C3H3N3 1,3,5-Triazine triazine135  
790 CH3N5 5-Aminotetrazole c4418615  
791 C4H4N2 1,3-Diazine diazine13  
792 C4H4N2 Pyrazine pyrazine  
793 C4H4N2 Pyridazine pyridazine  
794 C4H4N2 Succinonitrile c110612  
795 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
796 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
797 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
798 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
799 C5H5N E-2,4-pentadienenitrile bdcn  
800 C5H5N Pyridine pyridine  
801 B3N3H6 borazine borazine  
802 C6H6 Fulvene fulvene  
803 C4H6N2 1H-Imidazole, 2-methyl- c693981  
804 C5H7N (E)-2-Pentenenitrile c26294984  
805 C5H7N (E)-3-Pentenenitrile c16529661  
806 C5H7N (Z)-2-Pentenenitrile c25899507  
807 C5H7N 1H-Pyrrole, 1-methyl- c96548  
808 C5H7N Cyclobutanecarbonitrile c4426113  
809 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
810 C5H9N Butanenitrile, 2-methyl- c18936179  
811 C5H9N Pentanenitrile c110598  
812 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
813 C6H10 Bicyclo[3.1.0]hexane c285585  
814 C5H11N Cyclopentanamine cypentam  
815 C5H11N Piperidine piper  
816 C4H12N2 1,2-Butanediamine c4426486  
817 C4H12N2 2-Methyl-1,2-propanediamine c811938  
818 Li2CO3 Lithium Carbonate li2co3  
819 C2O4-- oxalate anion c2o4  
820 N2O4 Dinitrogen tetroxide n2o4  
821 C2H3NO3 Oxamic acid oxamic  
822 C4H4O2 2(5H)-Furanone furanone  
823 C4H4O2 2-Oxetanone, 4-methylene- c674828  
824 C2H4N2O2 Oxalamide oxalamide  
825 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
826 C3H4S3 1,3-Dithiolane-2-thione c822388  
827 C2H4O4 Formic acid dimer fadimer  
828 C4H5NO 3-Methylisoxazole isox3m  
829 C4H5NO Isoxazole, 5-methyl- c5765446  
830 C4H5NS 4-Methylthiazole c693958  
831 C5H6O 2-methylfuran furan2m  
832 C5H6O 3-Methylfuran furan3m  
833 C5H6S Thiophene, 2-methyl- c554143  
834 C5H6S Thiophene, 3-methyl- c616444  
835 C4H6O2 2,3-Butanedione c431038  
836 C4H6O2 2-Propenoic acid, methyl ester c96333  
837 C4H6O2 Crotonic Acid crot  
838 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
839 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
840 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
841 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
842 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
843 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
844 C4H6OS Vinyl sulfoxide c1115157  
845 CH6N4S Carbonothioic dihydrazide thiacarb  
846 C2H6N2O2 (E)-Azodioxymethane c37765154  
847 C2H6N2O2 Dimethylnitroamine c4164287  
848 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
849 C2H6O3S Sulfurous acid, dimethyl ester c616422  
850 C4H7NO 2-Pyrrolidinone c616455  
851 C4H7NO Methacrylamide c79390  
852 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
853 HCONH2CN2H4 formamide aminomethanimine dimer d13  
854 C3H7ONO Propyl nitrite prono  
855 CH3CH(CH3)ONO Isopropyl nitrite c541424  
856 CH3CH(NH2)COOH Alanine alanine  
857 CH3NHCH2COOH Sarcosine sarcosine  
858 NH2CH2CH2COOH β–alanine betaalanine  
859 NH2COOC2H5 Urethane urethane  
860 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
861 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
862 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
863 NH2CONHC2H5 Urea, ethyl- c625525  
864 C4H8O2 1,3-Dioxane dioxan13  
865 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
866 C4H8O2 1,4-Dioxane dioxan14  
867 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
868 C4H8OS s-Ethyl thioacetate c625605  
869 C3H8O3 1,2,3-Propanetriol glycerin  
870 C3H8O2S (Methylsulfonyl)ethane c594434  
871 C4H9NO Butanamide c541355  
872 C4H9NO Propanamide, 2-methyl- c563837  
873 C5H10O 2-Butanone, 3-methyl- c563804  
874 C5H10O 2H-Pyran, tetrahydro- c142687  
875 C5H10O 2-Pentanone mpk  
876 C5H10O Cyclopentanol c96413  
877 C5H10O Oxetane, 3,3-dimethyl- c6921353  
878 C5H10O Pentanal pal  
879 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
880 C5H10S 3-Ethylthio-1-propene c5296628  
881 C5H10S Cyclopentanethiol c1679078  
882 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
883 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
884 C4H10O2 1,1-Dimethoxyethane c534156  
885 C4H10O2 1,3-Butanediol budiol13  
886 C4H10O2 1,4-Butanediol budiol14  
887 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
888 C4H10OS Diethyl sulfoxide c70291  
889 C4H10S2 1,4-Butanedithiol budisl14  
890 C4H11NO Diethylhydroxylamine c3710847  
891 C5H12O 1-Butanol, 2-methyl- c137326  
892 C5H12O 1-Butanol, 3-methyl- c123513  
893 C5H12O 1-Pentanol pentanol1  
894 C5H12O 2-Butanol, 3-methyl- c598754  
895 C5H12O 2-Pentanol peol2  
896 C5H12O 3-Pentanol pentan3ol  
897 C5H12O Butane, 1-methoxy- meobu  
898 C5H12O Propane, 1-ethoxy- proet  
899 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
900 C5H12S 1-Butanethiol, 2-methyl- c1878188  
901 C5H12S 1-Butanethiol, 3-methyl- c541311  
902 C5H12S 1-Pentanethiol c110667  
903 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
904 C5H12S 2-Butanethiol, 2-methyl- c1679090  
905 C5H12S 2-Butanethiol, 3-methyl- c2084186  
906 C5H12S Butane, 1-(methylthio)- c628295  
907 C5H12S Ethyl propyl sulfide c4110503  
908 C5H12S Propane, 2-(ethylthio)- c5145993  
909 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
910 CF3CN Acetonitrile, trifluoro- cf3cn  
911 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
912 B2F4 Diboron tetrafluoride b2f4  
913 C2F4 Tetrafluoroethylene c2f4  
914 C2F4+ Tetrafluoroethylene cation c2f4+  
915 C2FCl3 fluorotrichloroethene c2fcl3  
916 C2Cl4 Tetrachloroethylene c2cl4  
917 AsF5 Arsenic pentafluoride asf5  
918 PCl5 Phosphorus pentachloride pcl5  
919 SbCl5 Antimony pentachloride sbcl5  
920 BrF5 bromine pentafluoride brf5  
921 ClF5 chlorinepentafluoride clf5  
922 IF5 pentafluoroiodine if5  
923 CF3CHO trifluoroacetaldehyde cf3cho  
924 CCl3CHO trichloroacetaldehyde ccl3cho  
925 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
926 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
927 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
928 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
929 C4H8Cl2 1,4-Dichlorobutane c110565  
930 C4H8Cl2 Butane, 1,2-dichloro- c616217  
931 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
932 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
933 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
934 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
935 C5H11Cl Pentane, 1-chloro- pencl1  
936 C6H5CH2 benzyl radical benzyl  
937 C7H7+ cycloheptatrienyl cation c7h7+  
938 C6H5CH3 toluene toluene  
939 C7H8 cycloheptatriene cht  
940 C7H8 Norbornadiene norbor  
941 C7H8 Quadricyclane qucy  
942 C7H16 2-methylhexane 2mhex  
943 C7H16 3-methylhexane hex3m  
944 C7H16 heptane heptane  
945 C6H7N 2-Methylpyridine mp  
946 C6H5NH2 aniline aniline  
947 C6H13N 2-Methylpiperidine pip2m  
948 C6H13N cyclohexanamine cham  
949 C6H15N triethylamine tea  
950 N2O5 Dinitrogen pentoxide n2o5  
951 C4H2O3 Maleic Anhydride malan  
952 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
953 C5H4O2 furfural furfural  
954 C6H5O phenoxy radical phenoxy  
955 C5H5NO 2(1H)-Pyridinone c72762006  
956 C5H5NO 2(3H)-Pyridinone c9000048  
957 C5H5NO 2(5H)-Pyridinone c9000037  
958 C5H5NO 2-Pyridinol c109104  
959 C5H5NO 3(2H)-Pyridinone c9000004  
960 C5H5NO 3(4H)-Pyridinone c9000026  
961 C5H5NO 3(6H)-Pyridinone c9000015  
962 C5H5NO 3-Pyridinol c109002  
963 C5H5NO 4(1H)-Pryidinone c9000060  
964 C5H5NO 4(3H)-Pryidinone c9000059  
965 C5H5NO 4-Pyridinol c626642  
966 C6H5OH phenol phenol  
967 C6H6O 2,4-Cyclohexadienone c24599573  
968 C6H5SH Benzenethiol phsh  
969 C4H8O2S Sulfolane sulfolane  
970 CH(C2H3)3 trivinyl methane tvm  
971 C6H10O cyclohexanone chexo  
972 C6H12O hexanal c6h12o  
973 C3H7OC3H7 di-n-propyl ether propr  
974 CF3COCl trifluoroacetyl chloride cf3cocl  
975 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
976 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
977 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
978 CCl3CHCl2 pentachloroethane ccl3chcl2  
979 C6H5F Fluorobenzene bzf  
980 C6H5Cl chlorobenzene bzcl  
981 C6H5Br bromobenzene bzbr  
982 C6H5CCH phenylacetylene phac  
983 C6H5CHCH2 Styrene styrene  
984 C8H8 cubane cubane  
985 C8H8 cyclooctatetraene cot  
986 C6H5CH2CH3 Ethylbenzene etbz  
987 CH3C6H4CH3 meta-xylene mxylene  
988 CH3C6H4CH3 paraxylene pxylene  
989 C8H16 cyclooctane cyclooct  
990 C8H18 Octane c8h18  
991 C6H5CN phenyl cyanide phcn  
992 C4O4-- squarate dianion c4o4--  
993 S8 Octasulfur s8  
994 C6H4O2 parabenzoquinone pbq  
995 C4H4N2O2 Uracil uracil  
996 C6H5OCH3 Anisole anisole  
997 C6H12O2 Methyl pivalate c598981  
998 C6H12O2 Hexanoic acid hexa  
999 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1000 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1001 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1002 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1003 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1004 C2F6 hexafluoroethane c2f6  
1005 IF7 Iodine heptafluoride if7  
1006 C6H4F2 metadifluorobenzene mdfb  
1007 C6H4F2 orthodifluorobenzene odfb  
1008 C6H4F2 1,4-difluorobenzene pdfb  
1009 C6H4Cl2 1,3-dichlorobenzene dcb13  
1010 C9H12 n-propyl benzene prbz  
1011 C5H4N4 purine purine  
1012 C8H7N Indole indole  
1013 C6H5NO2 Nitrobenzene c6h5no2  
1014 C6H5COOH benzoic acid benzo  
1015 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1016 C10H16 adamantane adamantane  
1017 C6N4 Tetracyanoethylene tcne  
1018 C10H22 Decane decane  
1019 C4F6 perfluorobutadiene c4f6  
1020 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1021 C3F8 perfluoropropane c3f8  
1022 Fe(CO)5 Iron pentacarbonyl ipc  
1023 Fe(C5H5)2 ferrocene fecp2  
1024 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1025 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1026 C12H8 Acenaphthylene acenaph  
1027 C12H10 biphenyl biphenyl  
1028 C6H12O6 Inositol inositol  
1029 C6F6 hexafluorobenzene c6f6  
1030 C13H10 Fluorene fluorene  
1031 C14H10 Anthracene anth  
1032 C14H10 Phenanthrene phenanthrene  
1033 C14H14 Bibenzyl bibenzyl  
1034 C16H10 Pyrene pyrene  
1035 C18H12 Tetracene tetracene  
1036 C19H16 Triphenylmethane tpm  
1037 C24H12 Coronene coronene  
1038 C60 Buckminsterfullerene c60