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List of which calculations are completed at HSEh1PBE /TZVP

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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 KH+ Potassium hydrogen cation 2ΣC∞v
23 Be Beryllium atom 1SKh
24 Be+ Beryllium atom cation 2SKh
25 Mg Magnesium atom 1SKh
26 Mg+ Magnesium atom cation 2SKh
27 BeH beryllium monohydride 2ΣC∞v
28 MgH magnesium monohydride 2ΣC∞v
29 CaH Calcium monohydride 2ΣC∞v
30 CaH+ Calcium monohydride cation 2ΣC∞v
31 TiH Titanium monohydride 4ΦC∞v
32 ZnH+ Zinc, protonated   
33 BeH2 beryllium dihydride 1ΣgD∞h
34 BeH2+ Beryllium dihydride cation 2ΣC∞v
35 BeH2+ Beryllium dihydride cation 2ΣuD∞h
36 BeH2+ Beryllium dihydride cation   
37 MgH2 magnesium dihydride 1ΣgD∞h
38 B Boron atom 2PKh
39 B Boron atom 4PKh
40 B+ Boron atom cation 1SKh
41 Al Aluminum atom 2PKh
42 Al- Aluminum atom anion 3PKh
43 Al+ Aluminum atom cation 1SKh
44 Sc Scandium atom 2DKh
45 Sc+ Scandium cation 3DKh
46 Ga Gallium atom 2P 
47 Ga- Gallium atom anion 3POh
48 Ga+ Gallium atom cation 1S 
49 BH Boron monohydride 1ΣC∞v
50 BH Boron monohydride 3ΠC∞v
51 BH- boron monohydride anion 4ΣC∞v
52 ScH Scandium monohydride 1ΣC∞v
53 ScH+ Scandium monohydride cation 2ΣC∞v
54 GaH Gallium monohydride 1ΣC∞v
55 GaH+ Gallium monohydride cation 2ΣC∞v
56 BH2- boron dihydride anion 3B1C2v
57 BH2- boron dihydride anion 1A1C2v
58 BH2+ Boron dihydride cation 1ΣgD∞h
59 BH3 boron trihydride 1A1'D3h
60 BH3+ boron trihydride cation 2B2C2v
61 BH3+ boron trihydride cation  C2v
62 AlH3 aluminum trihydride 1A1'D3h
63 AlH3- aluminum trihydride anion  C3v
64 ScH3 Scandium trihydride 1A1'D3h
65 ScH3 Scandium trihydride 1A1C3v
66 GaH3 Gallium trihydride 1A1'D3h
67 BH4 borohydride 2B2C2v
68 BH4- borohydride anion 1A1Td
69 C Carbon atom 3P0Kh
70 C Carbon atom 3P1Kh
71 C- Carbon atom anion 2DKh
72 C+ Carbon atom cation 2PKh
73 Si Silicon atom 3PKh
74 Si Silicon atom 1SKh
75 Si- Silicon atom anion 4SKh
76 Si+ Silicon atom cation 2PKh
77 Ge Germanium atom 3PKh
78 Ge- Germanium anion 4SKh
79 Ge+ Germanium cation 2PKh
80 CH Methylidyne 2Π1/2C∞v
81 SiH Silylidyne 2ΠC∞v
82 SiH- silicon monohydride anion 3ΣC∞v
83 SiH+ silicon monohydride cation 1ΣC∞v
84 GeH germylidene 2ΠC∞v
85 GeH+ Germaniun monohyrdide cation 1ΣC∞v
86 CH2 Methylene 3B1C2v
87 CH2 Methylene 3ΣGD∞h
88 CH2 Methylene 1A1C2v
89 CH2- methylene anion 2B1C2v
90 CH2+ methylene cation 2A1C2v
91 CH2+ methylene cation 2ΠD∞h
92 SiH2 silicon dihydride 1A1C2v
93 SiH2 silicon dihydride 3B1C2v
94 GeH2 germylene 1A1C2v
95 GeH2- germylene anion 2B1C2v
96 CH3 Methyl radical 2A1D3h
97 CH3- methyl anion 1A1C3v
98 CH3+ methyl cation 1A1'D3h
99 SiH3 Silyl radical 2A1C3v
100 SiH3+ Silyl cation 1A1'D3h
101 GeH3 Germyl radical 2A1C3v
102 GeH3+ germyl cation 1A1'D3h
103 CD4 methane-d4 1A1Td
104 CH2D2 methane-d2 1A1C2v
105 CH3D methane-d 1A1C3v
106 CH4 Methane 1A1Td
107 CH4- Methane anion 2A1Td
108 CH4- Methane anion 2A1C3v
109 CHD3 methane-d3 1A1C3v
110 SiH2D2 silane-d2   
111 SiH4 Silane 1A1Td
112 GeH4 Germane 1A1Td
113 SiH5+ Silane, protonated   
114 N Nitrogen atom 4SKh
115 N Nitrogen atom 2DKh
116 N+ Nitrogen atom cation 3PKh
117 P Phosphorus atom 4SKh
118 V Vanadium atom 4FKh
119 V+ Vanadium atom cation 5DKh
120 As Arsenic atomic 4SKh
121 As- Arsenic anion 3PKh
122 As+ Arsenic cation 3PKh
123 PH phosphorus monohydride 3Σ-C∞v
124 AsH Arsenic monohydride 3ΣC∞v
125 AsH Arsenic monohydride 1ΣC∞v
126 AsH+ Arsenic monohydride cation 2ΠC∞v
127 NH2 Amino radical 2B1C2v
128 NH2+ Amino cation 3B1C2v
129 NH2+ Amino cation 1A1C2v
130 AsH2+ Arsenic dihydride cation 1A1C2v
131 NH3 Ammonia 1A1C3v
132 NH3- Ammonia anion 2A1C3v
133 NH3+ ammonia cation 2A2"D3h
134 PH3 Phosphine 1A1C3v
135 PH3+ Phosphine cation 2A1C3v
136 AsH3 Arsine 1A1C3v
137 AsH3+ Arsine cation 2A1C3v
138 AsH4+ Arsonium   
139 NH4 Ammonium radical   
140 NH4+ ammonium cation 1A1Td
141 PH4 Phosphoranyl radical   
142 PH4+ phosphonium cation   
143 O Oxygen atom 3SKh
144 O+ Oxygen atom cation 4SKh
145 S Sulfur atom 3PKh
146 S Sulfur atom   
147 S- Sulfur atom anion 2PKh
148 S+ Sulfur atom cation 4SKh
149 Se Selenium atom 3PKh
150 Se- Selenium atom anion 2PKh
151 Se+ Selenium atom cation 4SKh
152 OH Hydroxyl radical 2ΠC∞v
153 OH- hydroxide anion 1ΣC∞v
154 OH+ hydoxyl cation 3ΣC∞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 H2O Water 1A1C2v
164 H2O- water anion 2A1C2v
165 H2O- water anion 2A'Cs
166 H2O+ water cation 2B1C2v
167 HDO Water-d1 1A1C2v
168 H2S Hydrogen sulfide 1A1C2v
169 H2S- Hydrogen sulfide anion 2A'Cs
170 H2S+ Hydrogen sulfide cation 2B1C2v
171 H2Se Hydrogen selenide 1A1C2v
172 H2Se+ Hydrogen selenide cation 2B1C2v
173 H3O+ hydronium cation 1A1C3v
174 H3S+ Sulfonium cation 1A1C3v
175 H3Se+ Hydrogen Selenide, protonated 1A1C3v
176 F Fluorine atom 2PKh
177 F- Fluorine atom anion 1SKh
178 F+ Fluorine atom cation 3SKh
179 F+ Fluorine atom cation 1DKh
180 Cl Chlorine atom 2PKh
181 Cl- Chlorine atom anion 1SKh
182 Cl+ Chlorine atom cation 3PKh
183 Cl+ Chlorine atom cation 1DKh
184 Br Bromine atom 2PKh
185 Br- Bromine atom anion 1SKh
186 Br+ Bromine atom cation 3PKh
187 HF Hydrogen fluoride 1ΣC∞v
188 HF- hydrogen fluoride anion 2ΣC∞v
189 HF+ hydrogen fluoride cation 2ΠC∞v
190 HCl Hydrogen chloride 1ΣC∞v
191 HCl- hydrogen chloride anion 2ΣC∞v
192 HCl+ hydrogen chloride cation 2ΠC∞v
193 HBr hydrogen bromide 1ΣC∞v
194 HBr- hydrogen bromide anion 2ΣC∞v
195 HBr+ hydrogen bromide cation 2ΠC∞v
196 H2Cl+ dihydrogen monochloride cation 1A1C2v
197 H2Br+ protonated hydrogen bromide 2A1C2v
198 Ne Neon atom 1SKh
199 Ne Neon atom   
200 Ne+ Neon atom cation 2PKh
201 Ar Argon atom 1SKh
202 Kr Krypton atom 1SKh
203 Kr+ Krypton cation 2PKh
204 HeLi+ Helium Lithium cation   
205 NeH neon hydrogen 2ΣC∞v
206 ArH+ Argon hydride cation 1ΣC∞v
207 KrH+ Protonated Krypton 1ΣC∞v
208 H2Ar H2 Ar dimer 1ΣC∞v
209 Li2 Lithium diatomic 1ΣgD∞v
210 NaLi lithium sodium 1ΣC∞v
211 LiK Lithium Potassium 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 1ΣC∞v
216 NaK+ Sodium Potassium diatomic cation 1
217 K2 Potassium diatomic 1ΣgD∞h
218 LiBe Lithium Beryllium 2ΣC∞v
219 LiMg Lithium magnesium 2ΣC∞v
220 NaBe Sodium Beryllium 2ΣC∞v
221 NaMg Sodium Magnesium 2ΣC∞v
222 Be2 Beryllium diatomic 1ΣgD∞h
223 Be2 Beryllium diatomic 3ΠgD∞h
224 BeMg Beryllium Magnesium 1ΣC∞v
225 Mg2 Magnesium diatomic 1ΣgD∞h
226 Ca2 Calcium diatomic 1ΣGD∞h
227 LiB Lithium boride 3ΠC∞v
228 LiAl Lithium Aluminum   
229 NaAl Sodium aluminum 1ΣC∞v
230 BeB Beryllium monoboride 2ΠC∞v
231 B2 Boron diatomic 3ΣgD∞h
232 B2 Boron diatomic 1ΣgD∞h
233 B2 Boron diatomic 5ΣuD∞h
234 B2+ Boron diatomic cation 2ΠD∞h
235 BAl Boron Aluminum 3ΣC∞v
236 BGa Boron Gallium 3ΣC∞v
237 AlGa Aluminum Gallium 3ΣC∞v
238 AlGa Aluminum Gallium 1ΣC∞v
239 Ga2 Gallium diatomic 3Piu 
240 HBBH Diborane(2) 3ΣGD∞h
241 LiBH4 Lithium borohydride 1A1C3v
242 B2H4 Diborane(4) D2d 1A1D2d
243 HBHHBH Diborane(4) C2V 1A1C2v
244 B2H6 Diborane 1AgD2h
245 B2H6+ Diborane cation   
246 Al2H6 dialane 1AGD2h
247 Ga2H6 digallane 1AGD2h
248 LiC Lithium Carbide 4ΣC∞v
249 BeC Beryllium Carbide 3Σ-C∞v
250 BeC Beryllium Carbide   
251 CaC Calcium monocarbide   
252 BC boron monocarbide 4Σ-C∞v
253 AlC Aluminum carbide 4ΣC∞v
254 BSi Boron silicide 4ΣC∞v
255 BSi Boron silicide 2ΣC∞v
256 C2 Carbon diatomic 1Σg+D∞h
257 C2 Carbon diatomic 3Σg- 
258 C2+ carbon diatomic cation 4ΣgD∞h
259 SiC silicon monocarbide 3ΣC∞v
260 SiC silicon monocarbide 1ΣC∞v
261 GeC Germanium monocarbide 1ΣC∞v
262 GeC Germanium monocarbide   
263 SiGe Silicon Germanium   
264 Ge2 Germanium diatomic 3ΣgD∞h
265 Ge2 Germanium diatomic 1ΣGD∞h
266 C2H Ethynyl radical 2ΣC∞v
267 C2H- Ethynyl anion 1ΣC∞v
268 C2H2 Acetylene 1ΣgD∞h
269 C2H2+ acetylene cation 2ΠuD∞h
270 C2H2+ acetylene cation   
271 CCH2 vinylidene 3B2C2v
272 H2CC- vinylidene anion   
273 HCCH- acetylene anion   
274 HCCH- acetylene anion   
275 Si2H2 disilyne   
276 Si2H2 disilyne   
277 Si2H2 disilyne   
278 Si2H2 disilyne   
279 CH3Li methyl lithium 1A1C3v
280 CH2BH methyleneborane 1A1C2v
281 C2H3 vinyl 2A'Cs
282 C2H3- vinyl anion 1A'Cs
283 C2H3+ vinyl cation 1A1C2V bridging H
284 C2H3+ vinyl cation 1A1C2V HCCH2
285 C2H4 Ethylene 1AgD2h
286 C2H4- Ethylene anion 2AgC2h
287 C2H4+ Ethylene cation 2B3D2
288 Si2H4 Disilene   
289 Si2H4 Disilene   
290 Si2H4 Disilene   
291 CH3BH2 methylborane 1A'Cs
292 C2H5 Ethyl radical 2A'Cs
293 C2H5- Ethyl anion 1A'Cs
294 C2H6 Ethane 1A1gD3d
295 C2H6 Ethane 1A1'D3h
296 C2H6+ ethane cation 2BgC2h
297 C2H6+ ethane cation 2AgCi
298 Si2H6 disilane 1EuD3d
299 C2H7+ Ethane, protonated 1AC2
300 LiN Lithium Nitride 3ΣC∞v
301 LiP Lithium monophosphide   
302 LiP Lithium monophosphide   
303 BeN Beryllium mononitride 4ΣC∞v
304 BeN Beryllium mononitride 2ΠC∞v
305 BeN+ Beryllium mononitride cation 3ΣC∞v
306 BeN+ Beryllium mononitride cation 1ΣC∞v
307 MgN Magnesium Nitride   
308 MgN Magnesium Nitride   
309 BP Boron monophosphide 3ΠC∞v
310 BP Boron monophosphide 1ΣC∞v
311 AlP Aluminum monophosphide 3ΣC∞v
312 AlP Aluminum monophosphide 3ΠC∞v
313 AlP Aluminum monophosphide 1ΣC∞v
314 GaN Gallium mononitride 3ΠC∞v
315 GaN Gallium mononitride 1ΣC∞v
316 GaP Gallium monophosphide 3ΣC∞v
317 GaP Gallium monophosphide 1ΣC∞v
318 GaAs Gallium arsenide 3Π 
319 GaAs Gallium arsenide 1Σ 
320 BN boron nitride 3ΠC∞v
321 BN boron nitride 1ΣC∞v
322 CN Cyano radical 2ΣC∞v
323 CN- cyanide anion 1ΣC∞v
324 SiP Silicon monophosphide 2ΠC∞v
325 N2 Nitrogen diatomic 1ΣgD∞h
326 N2 Nitrogen diatomic   
327 N2- nitrogen diatomic anion 2ΠgD∞h
328 N2+ diatomic nitrogen cation 2ΣgD∞h
329 PN Phosphorus mononitride 1ΣC∞v
330 P2 Phosphorus diatomic 1ΣgD∞h
331 AsN Arsenic mononitride 1ΣC∞v
332 AsP Arsenic monophosphide 1ΣC∞v
333 HCN Hydrogen cyanide 1ΣC∞v
334 HCN+ hydrogen cyanide cation 2ΠC∞v
335 HNC+ hydrogen isocyanide cation   
336 HCP+ Phosphaethyne cation   
337 NNH+ Dinitrogen monohydride cation 1ΣC∞v
338 LiNH2 lithium amide   
339 HBNH Boranimine 1ΣC∞v
340 CNH2 Aminomethylidyne radical 2B2C2v
341 H2CN Dihydrogen cyanide radical 2B2C2v
342 HCNH methyleneazane 2A'CS cis
343 HCNH methyleneazane 2A'CS trans
344 H2NN Isodiazene   
345 N2H2 (E)-diazene 1AgC2h
346 N2H2 (Z)-Diazene 1A1C2v
347 N2H2+ trans-diazene cation 2AGC2h
348 CH2NH Methanimine 1A'Cs
349 CH2NH+ Methanimine cation   
350 CHNH2 aminomethylene   
351 CHNH2+ Aminocarbene cation   
352 CH2PH Phosphaethene 1A'Cs
353 BH2NH2 Boranamine   
354 CH2NH2+ methyleneamine cation 1A1C2v
355 N2H4 Hydrazine 1AC2
356 N2H4+ hydrazine cation 2AGC2h
357 CH3NH2 methyl amine 1A'Cs
358 CH3NH2+ methyl amine cation 2A'Cs
359 SiH3NH2 Silane, amino   
360 N2H5+ protonated hydrazine 1A'Cs
361 BH3PH3 borane phosphine   
362 BH3NH3 borane ammonia 1A1C3v
363 CH3NH3 methyl ammonium radical 2A1C3v
364 CH3PH3+ methyl phosphine, protonated 1A1C3v
365 NH3NH3 Ammonia Dimer 1AgC2h
366 NH3NH3 Ammonia Dimer 1A'Cs
367 N2H7+ ammonia ammonium dimer   
368 LiO lithium oxide 2ΣC∞v
369 LiS Lithium monosulfide 2ΠC∞v
370 LiS+ Lithium sulfide cation 3ΣC∞v
371 NaO sodium monoxide 2ΣC∞v
372 KO Potassium monoxide 2ΣC∞v
373 KO+ Potassium monoxide cation 3ΣC∞v
374 NaS Sodium sulfide 2ΠC∞v
375 LiSe Lithium monoselenide   
376 BeO beryllium oxide 1ΣC∞v
377 BeO+ Beryllium monoxide cation 2ΠC∞v
378 CaO Calcium monoxide 1ΣC∞v
379 CaS Calcium sulfide 1ΣC∞v
380 BO boron monoxide 2ΣC∞v
381 ScO Scandium monoxide 2ΣC∞v
382 GaO Gallium monoxide 2ΣC∞v
383 GaS Gallium monosulfide   
384 CO Carbon monoxide 1ΣC∞v
385 CO Carbon monoxide 3ΠC∞v
386 CO- carbon monoxide anion 2ΠC∞v
387 CO+ carbon monoxide cation 2ΣC∞v
388 SiO Silicon monoxide 1ΣC∞v
389 SiS silicon monosulfide 1ΣC∞v
390 TiO Titanium monoxide 3ΔC∞v
391 CSe Carbon monoselenide 1ΣC∞v
392 GeO Germanium monoxide 1ΣC∞v
393 GeO+ Germanium monoxide cation 2ΣC∞v
394 GeS Germanium monosulfide 1ΣC∞v
395 SiSe Silicon Monoselenide   
396 SiSe+ Silicon Monoselenide cation   
397 GeSe Germanium monoselenide   
398 NO Nitric oxide 2ΠC∞v
399 NO- nitric oxide anion 3ΣC∞v
400 NO+ nitric oxide cation 1ΣC∞v
401 NS Mononitrogen monosulfide 2ΠC∞v
402 NS- nitrogen sulfide anion 3ΣC∞v
403 PO Phosphorus monoxide 2ΠC∞v
404 PS phosphorus sulfide 2ΣC∞v
405 VO Vanadium monoxide 4Σ- 
406 NSe Nitrogen monoselenide 2ΠC∞v
407 AsS Arsenic monosulfide 2ΠC∞v
408 PSe Phosphorus monoselenide 2ΠC∞v
409 AsSe Arsenic monoselenide 2ΠC∞v
410 O2 Oxygen diatomic 3ΣgD∞h
411 O2 Oxygen diatomic 1ΔgD∞h
412 O2- oxygen diatomic anion 2ΠD∞h
413 O2-- dioxygen dianion   
414 O2+ diatomic oxygen cation 2ΠgD∞h
415 SO Sulfur monoxide 3ΣC∞v
416 SO Sulfur monoxide 1ΣC∞v
417 SO+ sulfur monoxide cation 2ΠC∞v
418 S2 Sulfur diatomic 3ΣgD∞h
419 SeO Selenium monoxide 3ΣC∞v
420 Se2 Selenium diatomic 3ΣgD∞h
421 LiOH lithium hydroxide 1ΣC∞v
422 KOH Potassium hydroxide 1ΣC∞v
423 BeOH beryllium monohydroxide 2A'Cs
424 BeOH beryllium monohydroxide 2ΣC∞v
425 HBO Boron hydride oxide 1ΣC∞v
426 HBS hydrogen boron sulfide 1ΣC∞v
427 COH Hydroxymethylidyne   
428 COH+ Carbon Monoxide, protonated 1ΣC∞v
429 HCO Formyl radical 2A'Cs
430 HCO- formyl anion 1A'Cs
431 HCO+ Formyl cation 1ΣC∞v
432 HNO Nitrosyl hydride 1A'Cs
433 HNO+ Nitrosyl hydride cation 2A'Cs
434 NOH Hydroxyimidogen 3A"Cs
435 NOH+ O-protonated nitric oxide 2A'Cs
436 HO2 Hydroperoxy radical 2A"Cs
437 HO2+ Hydroperoxy cation 3A"Cs
438 HSO+ Sulfur Monoxide, S-protonated   
439 SOH Sulfur Hydroxide   
440 SOH+ Sulfur Monoxide, protonated   
441 HS2 Thiosulfeno radical 2A"Cs
442 H2CO Formaldehyde 1A1C2v
443 H2CO- formaldehyde anion 2A'Cs
444 H2CO- formaldehyde anion   
445 H2CO+ formaldehyde cation 2B2C2v
446 HOCH hydroxycarbene 1A'CS trans
447 HOCH hydroxycarbene 1A'CS cis
448 H2CS Thioformaldehyde 1A1C2v
449 H2CS- thioformaldehyde anion   
450 H2CS- thioformaldehyde anion   
451 H2CS+ thioformaldehyde cation 2B2C2v
452 H2CSe Selenoformaldehyde   
453 H2NO nitroxide 2B1C2v
454 H2NO nitroxide 2A'Cs
455 H2O2 Hydrogen peroxide 1AC2
456 H2O2 Hydrogen peroxide 1AgC2h
457 H2O2+ Hydrogen peroxide cation 2A1C2v
458 H2OO water oxide   
459 HOSH hydrogen thioperoxide   
460 H2S2 Disulfane 1AC2
461 H2S2+ hydrogen disulfide cation 2BgC2h
462 H2Se2 hydrogen diselenide   
463 CH2OH Hydroxymethyl radical 2AC1
464 CH2OH+ hydroxymethyl cation 1A'Cs
465 CH3O- methoxy anion 1A1C3v
466 CH3O+ Methoxy cation 3A1C3v
467 H2CSH+ Thioformaldehyde, protonated 1A'Cs
468 NH2OH hydroxylamine 1A'Cs
469 NH2OH+ Hydroxylamine cation   
470 NH3O Ammonia Oxide 1A1C3v
471 H2POH Phosphinous acid 1A1'CS trans
472 H2POH Phosphinous acid 1A1'CS cis
473 H3PO Phosphine oxide 1A1C3v
474 NH2SH Thiohydroxylamine   
475 NH2SH Thiohydroxylamine   
476 NH3S sulfidoazane   
477 CH3OH Methyl alcohol 1A'Cs
478 CH3OH- Methyl alcohol anion 2A'Cs
479 CH3OH- Methyl alcohol anion 2A'CS eclipsed
480 CH3OH+ Methyl alcohol cation 2A"Cs
481 CH3OH+ Methyl alcohol cation 2AC1
482 CH3SH Methanethiol 1A'Cs
483 CH3SH+ Methanethiol cation 2A"Cs
484 SiH3OH silanol   
485 NH2OH2+ protonated hydroxylamine   
486 NH3OH+ N-protonated hydroxylamine   
487 H2OH2O water dimer 1A'Cs
488 CH3OH2+ Methanol, protonated 1A'Cs
489 CH3SH2+ protonated methylsulfide 1A'Cs
490 H5O2+ Dihydroxonium ion 1AC2
491 LiF lithium fluoride 1ΣC∞v
492 LiCl lithium chloride 1ΣC∞v
493 NaF sodium fluoride 1ΣC∞v
494 NaF+ sodium fluoride cation 2ΣC∞v
495 NaCl Sodium Chloride 1ΣC∞v
496 LiBr Lithium Bromide 1ΣC∞v
497 LiF+ lithium fluoride cation 2ΠC∞v
498 BeF- Beryllium monofluoride anion 1ΣC∞v
499 MgF+ magnesium fluoride cation 1ΣC∞v
500 TiCl Titanium Monochloride 4ΣC∞v
501 ZnF Zinc monofluoride 2ΣC∞v
502 CaBr Calcium monobromide   
503 BF Boron monofluoride 1ΣC∞v
504 AlF Aluminum monofluoride 1Σ+C∞v
505 AlCl Aluminum monochloride 1ΣC∞v
506 ScF Scandium monofluoride 1ΣC∞v
507 BBr Boron monobromide 1ΣC∞v
508 GaF Gallium monofluoride 1ΣC∞v
509 GaF+ Gallium monofluoride cation 2ΣC∞v
510 AlBr Aluminum monobromide   
511 GaCl Gallium monochloride 1ΣGC∞v
512 GaCl+ Gallium monochloride cation 2ΣC∞v
513 GaBr Gallium monobromide   
514 CF Fluoromethylidyne 2ΠC∞v
515 SiF silicon monofluoride 2ΠC∞v
516 SiF- silicon monofluoride anion 3ΣC∞v
517 SiF+ silicon monofluoride cation 1ΣC∞v
518 SiCl Clorosilylidyne 2ΠC∞v
519 CBr Carbon monobromide 2ΠC∞v
520 GeF Germanium monofluoride 2ΠC∞v
521 GeF+ Germanium monofluoride cation 1ΣC∞v
522 GeCl Germanium monochloride 2ΠC∞v
523 GeCl+ Germanium monochloride cation   
524 SiBr Silicon monobromide 2ΠC∞v
525 SiBr+ Silicon monobromide cation   
526 NCl nitrogen monochloride 3ΣC∞v
527 AsF Arsenic monofluoride 3ΣC∞v
528 AsF Arsenic monofluoride 1ΔC∞v
529 NBr nitrogen monobromide 3Σ-C∞v
530 AsCl Arsenic monochloride 3ΣC∞v
531 PBr Phosphorus monobromide   
532 FO Oxygen monofluoride 2ΠC∞v
533 ClO Monochlorine monoxide 2ΠC∞v
534 ClO+ chlorine monoxide cation 3ΣC∞v
535 SF Monosulfur monofluoride 2ΠC∞v
536 SF+ sulfur monofluoride cation 3ΣC∞v
537 SCl sulfur monochloride 2ΠC∞v
538 SCl+ sulfur monochloride cation 3ΣgC∞v
539 BrO Bromine monoxide 2ΠC∞v
540 BrO- Bromine monoxide anion 1ΣC∞v
541 BrO+ Bromine monoxide cation   
542 SeF Selenium monofluoride 2ΠC∞v
543 SBr Sulfur monobromide radical   
544 SBr+ Sulfur monobromide cation   
545 SeCl Selenium monochloride 2ΠC∞v
546 SeBr Selenium monobromide   
547 BrCl Bromine monochloride 1ΣC∞v
548 F2 Fluorine diatomic 1ΣgD∞h
549 F2- flourine diatomic anion 2ΣuD∞h
550 F2+ flourine diatomic cation 2ΠgD∞h
551 ClF Chlorine monofluoride 1Σ+C∞v
552 ClF+ clorine monofluoride cation 2ΠC∞v
553 Cl2 Chlorine diatomic 1ΣgD∞h
554 Cl2- chlorine diatomic anion 2ΣuD∞h
555 Cl2+ chlorine diatomic cation 2ΠgD∞h
556 BrF Bromine monofluoride 1ΣC∞v
557 Br2 Bromine diatomic 1ΣgD∞h
558 Br2- bromine diatomic anion 2ΣuD∞h
559 Br2+ bromine diatomic cation 2ΠgD∞h
560 HCF Fluoromethylene 1A'Cs
561 HCF Fluoromethylene 3A"Cs
562 HCCl Chloromethylene 1A'Cs
563 HCCl Chloromethylene 3A"Cs
564 HSiF fluorosilylene   
565 HSiCl Chlorosilylene   
566 HSiBr monobromosilylene   
567 CHBr bromomethylene 1A'Cs
568 CHBr bromomethylene 3A"Cs
569 HOF Hypofluorous acid 1A'Cs
570 HOCl hypochlorous acid 1A'Cs
571 HOCl+ hypochlorous acid cation   
572 HOBr Hypobromous acid 1A'Cs
573 HOBr+ Hypobromous acid cation 2A"Cs
574 F2H+ Fluorine, protonated 1A'Cs
575 FHF- Hydrogen difluoride anion 1ΣgD∞h
576 ClFH+ Chlorine fluoride, F-protonated   
577 FClH+ Chlorine fluoride, Cl-protonated   
578 Cl2H+ Chlorine, protonated 1A'Cs
579 CH2Br bromomethyl radical 2A'Cs
580 CH2Br bromomethyl radical   
581 CH2F fluoromethyl radical 2ACs
582 CH2F+ fluoromethyl cation   
583 CH2Cl+ chloromethyl cation   
584 CH2Cl chloromethyl radical 2A'Cs
585 CH2Cl chloromethyl radical 2B1C2v
586 NH2Cl chloramine 1A'Cs
587 CH3F+ methyl fluoride cation   
588 CD3F methylfluoride-d3 1A1C3v
589 CH3F Methyl fluoride 1A1C3v
590 CD3Cl methyl chloride d3 1A1C3v
591 CH3Cl Methyl chloride 1A1C3v
592 CH3Cl+ Methyl chloride cation   
593 SiH3F monofluorosilane 1A1C3v
594 SiH3Cl chlorosilane 1A1C1
595 CH3Br methyl bromide 1A1C3v
596 GeH3F monofluorogermane   
597 GeH3Cl monochlorogermane   
598 SiH3Br bromosilane 1A1C3v
599 NH3Cl+ protonated monochloroammonia   
600 CH3ClH+ methyl chloride, protonated   
601 NH4Cl Ammonium chloride   
602 LiNe+ Lithium Neon cation   
603 Ne2+ Neon diatomic cation 2ΣuD∞h
604 Ar2 Argon diatomic 1SgD∞h
605 Ar2+ Argon diatomic cation 2ΣuD∞h
606 Li3 Lithium trimer 2B2C2v
607 Li3+ Lithium trimer cation 1A1'D3h
608 C3 carbon trimer 1ΣgD∞h
609 C3 carbon trimer 1A1C2v
610 SiC2 Silicon dicarbide   
611 C3H3 cyclopropenyl radical 2A'Cs
612 C3H4 cyclopropene 1A1C2v
613 CH2CCH2 allene 1A1D2d
614 CH3CCH propyne 1A'C3v
615 C3H5 Allyl radical 2A2C2v
616 C3H5 Allyl radical 2A"Cs
617 C3H5+ Allyl cation 1A1C2v
618 CH3CHCH 1-propenyl radical 2A'Cs
619 C3H6 Cyclopropane 1A1'D3h
620 CH2CHCH3 Propene 1A'Cs
621 C3H7 n-Propyl radical 2A"C1
622 C3H7+ cyclopropane, protonated   
623 CH3CHCH3 Isopropyl radical 2AC2
624 CH3CHCH3+ Isopropyl cation 1AC2
625 C3H8 Propane 1A1C2v
626 Si3H8 trisilane   
627 LiCN lithium cyanide 1ΣC*V LiCN
628 LiCN lithium cyanide 1A'Cs
629 LiCN lithium cyanide 1ΣC*V LiNC
630 NaCN Sodium Cyanide 1ΣC∞v
631 NaCN Sodium Cyanide 1ACs
632 NaCN Sodium Cyanide 1ΣC∞v
633 KCN Potassium cyanide 1ΣC∞v
634 KCN Potassium cyanide 1ΣC∞v
635 KCN Potassium cyanide 1A'Cs
636 ZnCN Zinc monocyanide 2ΣC∞v
637 ZnNC Zinc isocyanide 2ΣC∞v
638 AlCN Aluminum monocyanide   
639 AlNC Aluminum isocyanide   
640 CN2 3H-Diazirin-3-ylidene 1A1C2v
641 CNN Diazocarbene   
642 NCN Cyanoimidogen 3ΣgD∞h
643 NCN Cyanoimidogen 1ΣgD∞h
644 N3 azide radical 2ΠgD∞h
645 N3+ azide cation 3ΣgD∞h
646 N3+ azide cation 3ΣC∞v
647 HCCN cyanomethylene 3A"Cs
648 HCCN cyanomethylene 3ΣC∞v
649 HCCN cyanomethylene   
650 HN3 hydrogen azide 1A'Cs
651 HN3+ Hydrazoic acid cation   
652 HNCNH diiminomethane 1AC2
653 NH2CN cyanamide 1A1C2v
654 HNNNH+ 1,2-Triazadienium   
655 NH2NN+ hydrazoic acid, protonated   
656 CH3CN Acetonitrile 1A1C3v
657 CH3CN- acetonitrile anion 2EC3v
658 CH3CN- acetonitrile anion 2A'Cs
659 CHNCH2 2H-Azirine   
660 CHNHCH 1H-Azirine   
661 H2CCNH Ethenimine   
662 H2CNCH methyleneaminomethylene   
663 HCCNH2 Ethynamine   
664 HCNCH2+ 2H-Azirine cation   
665 HNCNH2+ diiminomethane, protonated 1A'Cs
666 NCNH3+ Cyanamide, protonated 1A1C3v
667 NH2CNH+ cyanamide, cn protonated   
668 NH3CN+ cyanamide, amine protonated   
669 CH2CHNH vinylazine 2A"CS cis
670 CH2CHNH vinylazine 2A"CS trans
671 CH3CHN methylmethaniminyl radical 2A'Cs
672 CH3CHNH ethanimine 1A'CS NH down
673 C2H5NH+ Protonated Aziridine 1A1C2v
674 C2H6N+ aziridine, protonated 1A1C2v
675 NH2CH2NH2 diaminomethane 1A1C2v
676 CH3CH2NH2 Ethylamine   
677 CH3PHCH3 dimethylphosphine 1A'Cs
678 (CH3)2NH2+ dimethylammonium cation 1A1C2v
679 CH3CH2NH3+ ethylamine, protonated 1A'Cs
680 Li2O dilithium oxide 1ΣgD∞h
681 Li2O+ dilithium oxide cation 2ΠD∞h
682 Li2S dilithium sulfide 1ΣGD∞h
683 Li2S dilithium sulfide 1A1C2v
684 Na2O disodium monoxide 1ΣgLinear
685 Na2O disodium monoxide 1A1C2v
686 Na2S Sodium sulfide   
687 Na2S Sodium sulfide   
688 LiO2 Lithium dioxide   
689 NaO2 Sodium superoxide   
690 CCO Dicarbon monoxide 3ΣC∞v
691 CCO Dicarbon monoxide 1ΠC∞v
692 NCO isocyanato radical 2ΠC∞v
693 N2O Nitrous oxide 1ΣC∞v
694 N2O- Nitrous oxide anion 2A'Cs
695 NNS Nitrogen sulfide 1ΣC∞v
696 PPO Phosphorus oxide phosphide 1ΣC∞v
697 CO2 Carbon dioxide 1ΣgD∞h
698 CO2+ Carbon dioxide cation 2ΠC∞v
699 OCS Carbonyl sulfide 1ΣC∞v
700 CS2 Carbon disulfide 1ΣgD∞h
701 CS2- Carbon disulfide anion 2A1C2v
702 TiO2 Titanium dioxide 1A1C2v
703 SiS2 Silicon disulfide 1ΣGD∞h
704 GeO2 Germanium dioxide 1ΣgD∞h
705 OCSe Carbonyl selenide 1ΣC∞v
706 SCSe Carbon sulfide selenide   
707 GeS2 Germanium disulfide 1ΣGD∞h
708 CSe2 Carbon diselenide 1A1D∞h
709 NO2 Nitrogen dioxide 2A1C2v
710 NO2+ Nitrogen dioxide cation 1ΣGD∞h
711 NSO sulfinyl amidogen   
712 SNO Nitrogen oxide sulfide   
713 AsO2 Aresenic dioxide 2A1C2v
714 O3 Ozone 1A1Cs
715 SO2 Sulfur dioxide 1A1C2v
716 SSO Disulfur monoxide 1A'Cs
717 S3 Sulfur trimer 1A1C2v
718 S3 Sulfur trimer   
719 S3- Sulfur trimer anion 2B1C2v
720 S3+ Sulfur trimer cation 2B2C2v
721 SeO2 Selenium dioxide 1A1C2v
722 SeO2+ Selenium dioxide cation 2A1C2v
723 HCCO ketenyl radical 2ΠC∞v
724 HCCO ketenyl radical 2A"Cs
725 HCNO fulminic acid 1ΣC∞v
726 HCNO fulminic acid 1A'Cs
727 HNCS Isothiocyanic acid   
728 HSCN thiocyanic acid 1A'Cs
729 HNNO+ Nitrous oxide, N-protonated 1A'Cs
730 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
731 HCOO formate neutral radical 2A'Cs
732 HOCO Hydrocarboxyl radical 1A'cis
733 HOCO Hydrocarboxyl radical 1A'trans
734 O3H+ protonated ozone 1A'Cs
735 O3H+ protonated ozone   
736 SO2H+ protonated sulfur dioxide 1A'Cs
737 C2H2O Oxirene 1A1C2v
738 CH2CO Ketene 1A1C2v
739 CH2CS Thioketene   
740 Be(OH)2 Beryllium hydroxide   
741 Be(OH)2 Beryllium hydroxide   
742 Mg(OH)2 Magnesium dihydroxide 1AC2
743 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
744 NH2NO Nitrosamide 1AC1
745 H2COO Dioxymethyl radical 2A'Cs
746 H2COO+ dioxymethyl cation 2A'Cs
747 HCOOH Formic acid 1A'Cs
748 HCOOH Formic acid   
749 H2O3 Hydrogen trioxide 1AC2
750 HSSSH trisulfane 1AC2
751 HSSSH trisulfane 1A'Cs
752 NaOCH3 Sodium methoxide 1A1C3v
753 CH2BOH hydroxy(methylene)borane 1A'Cs
754 BH3CO Borane carbonyl 1A1C3v
755 CH3BO Borane, methyloxo- 1A1C3v
756 CH2COH+ ketene, protonated   
757 CH2NOH formaldoxime 1A'Cs
758 CH3NO nitrosomethane 1A'Cs
759 CHONH2 formamide 1A'Planar
760 CHONH2 formamide 1ANon-Planar
761 CNOH3 1,2-oxaziridine 1AC1
762 HOCHNH hydroxymethylimine 1A'CS H all up
763 HOCHNH hydroxymethylimine 1A'CS OH down
764 HOCHNH hydroxymethylimine 1A'CS CH up
765 CHSNH2 thioformamide   
766 NHCHSH Methanimidothioic acid   
767 C2H4O Ethylene oxide 1A1C2v
768 C2H4O+ ethylene oxide cation   
769 CH3CHO Acetaldehyde 1A'Cs
770 CH3CHO+ acetaldehyde cation   
771 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
772 C2H4S Thiirane 1A1C2v
773 CH2CHSH Ethenethiol   
774 CH3CHS Thioacetaldehyde 1A'C1
775 H2CONH2+ protonated formamide 1A'Cs
776 NH2CHOH+ Formamide, O-protonated   
777 CH2(OH)2 methanediol 1AC2
778 CH3SSH Hydrogen methyl disulfide   
779 HSCH2SH Methanedithiol   
780 C2H4OH+ ethylene oxide, protonated 1A'Cs
781 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
782 CH2CH2OH 2-hydroxy ethyl radical 2AC1
783 CH3CHOH 1-hydroxy-ethyl radical 2AC1
784 CH3CHOH+ acetaldehyde, protonated 1A'Cs
785 NH2CH2OH aminomethanol   
786 CH3CH2OH Ethanol 1A'Cs
787 CH3OCH3 Dimethyl ether 1A1C2v
788 CH3CH2SH ethanethiol 1A'Cs
789 CH3CH2SH ethanethiol 1AC1
790 CH3SCH3 Dimethyl sulfide 1A1C2v
791 CH3SCH3+ dimethyl sulfide cation   
792 CH3SeCH3 dimethylselenide 1A1C2v
793 CuF2 Copper difluoride 2ΠgD∞h
794 CNF iso cyanogen fluoride 1ΣC∞v
795 BrCN Cyanogen bromide 1ΣC∞v
796 FBO Boron monofluoride monoxide   
797 BeF2 Beryllium fluoride 1ΣgD∞h
798 MgF2 Magnesium fluoride 1ΣgD∞h
799 BeCl2 Beryllium chloride 1ΣgD∞h
800 CaCl2 Calcium Chloride 1ΣgD∞h
801 BeBr2 Beryllium bromide   
802 CaBr2 Calcium dibromide   
803 FCO Carbonyl fluoride 2A'Cs
804 FCO+ Carbonyl fluoride cation 1ΣC∞v
805 ClCO carbonyl monochloride 2A'Cs
806 BF2 Boron difluoride radical 2A1C2v
807 FNO Nitrosyl fluoride 1A'Cs
808 ClNO Nitrosyl chloride 1A'Cs
809 FNS Thionitrosyl fluoride 1A'Cs
810 FSN Thiazyl fluoride 1A'Cs
811 OPCl Phosphorus oxychloride   
812 CF2 Difluoromethylene 1A1D∞h
813 CFCl chlorofluoromethylene 1A'Cs
814 SiF2 Silicon difluoride 1A1C2v
815 SiF2 Silicon difluoride 3B1C2v
816 SiF2+ Silicon difluoride cation 2A1C2v
817 GeF2 Germanium difluoride 1A1C2v
818 GeCl2 Germanium dichloride 1A1C2v
819 CBr2 dibromomethylene 1A1C2v
820 CBr2 dibromomethylene 3B1C2v
821 FOO+ Fluorine dioxide cation   
822 OClO Chlorine dioxide 2B1D∞h
823 OClO- Chlorine dioxide anion 1A'Cs
824 ClSO Sulfur chloride oxide 2A"Cs
825 BrOO Bromine dioxide   
826 OBrO Bromine dioxide radical 2B1C2v
827 PF2 Phosphorus difluoride   
828 PF2+ Phosphorus difluoride cation   
829 FClO chlorosyl fluoride 1A'Cs
830 ClOF Chlorine hypofluorite 1A'Cs
831 SF2 sulfur difluoride 1A1C2v
832 SF2- sulfur difluoride anion 2A'Cs
833 SF2- sulfur difluoride anion 2ΠD∞h
834 SCl2 Sulfur dichloride 1A1C2v
835 SeF2 Selenium difluoride   
836 SeCl2 Selenium Dichloride   
837 SBr2 Sulfur dibromide   
838 SeBr2 Selenium dibromide   
839 F3- trifluoride anion 1ΣgD∞h
840 Cl3- trichloride anion 1ΣgD∞h
841 Br3- tribromide anion   
842 SFCl Sulfur chloride fluoride   
843 HCCF Fluoroacetylene 1ΣC∞v
844 HCCCl Chloroacetylene 1ΣC∞v
845 HCCBr bromoacetylene 1ΣC∞v
846 HFCO+ formyl fluoride cation 2A'Cs
847 CHCl2 dichloromethyl radical 2B1C2v
848 CHCl2 dichloromethyl radical 2A'Cs
849 CHF2 difluoromethyl radical 2ACs
850 CHF2+ difluoromethyl cation   
851 CHFCl Chlorofluoromethyl radical   
852 CHFCl+ Chlorofluoromethyl cation   
853 CHCl2+ dichloromethyl cation   
854 CHBr2 dibromomethyl radical   
855 NHF2 difluoramine   
856 NHCl2 dichloroamine   
857 CH2F2 Methane, difluoro- 1A1C2v
858 SiH2F2 difluorosilane   
859 CH2Cl2 Methylene chloride 1A1C2v
860 CH2BrF Methane, bromofluoro- 1A'Cs
861 CH2BrCl Methane, bromochloro- 1A'Cs
862 CH2Br2 dibromomethane 1A1C2v
863 SiH2Cl2 dichlorosilane 1A1C2v
864 CH3MgBr Methyl Magnesium Bromide   
865 CH2CHF Ethene, fluoro- 1A'Cs
866 CH2FOH fluoromethanol   
867 CH2CH2Cl 2-chloroethyl radical 2A'Cs
868 CHClCH3 1-chloroethyl radical 2AC1
869 C2H5Br Ethyl bromide 1A'Cs
870 KrF2 Krypton difluoride 1ΣGD∞h
871 B4H10 Tetraborane(10) 1A1C2v
872 C4 Carbon tetramer 3ΣgD∞h
873 C4 Carbon tetramer   
874 C4H2 Diacetylene 1ΣgD∞h
875 C4H2+ diacetlyene cation 2ΠgD∞h
876 C4H4 cyclobutadiene 1AgD2h
877 C4H4 Tetrahedrane   
878 C4H6 1-Methylcyclopropene 1AC1
879 CH2CHCHCH2 1,3-Butadiene 1AC2
880 CHCCH2CH3 1-Butyne 1A'Cs
881 CH3CHCHCH2 methylallyl radical 2A"Cs
882 C4H8 methylcyclopropane 1A'Cs
883 CH2CHCH2CH3 1-Butene 1AC1
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 cation 2ΠC∞v
891 H2CNCN cyanamide, methylene   
892 HNCCNH Ethenediimine   
893 C3H3N+ acrylonitrile cation 2A"Cs
894 CH3N3 methyl azide 1A'Cs
895 NH2CCNH2 Diaminoacetylene 1AC2
896 NH2CH2CN Aminoacetonitrile 1A'Cs
897 CH3NHN2+ methyl azide, protonated 1AC1
898 C2H5CN ethyl cyanide 1A'Cs
899 CH5N3 Guanidine 1AC1
900 C4H6 Bicyclo[1.1.0]butane 1A1C2v
901 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
902 H2NCHCHNH2 diaminoethylene   
903 CH6N3+ guanidinium 1A1'D3h
904 CH6N3+ guanidinium 1A1D3
905 CH7N3 triaminomethane   
906 C4H8 cyclobutane 1A1D2d
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 H2NO3+ Nitric Acid, Protonated 1A1C2v
932 H2SO3 Sulfurous acid 1A'Cs
933 C2H3NO Nitrosoethylene   
934 CH3NCO methylisocyante   
935 HOCH2CN cyanomethanol   
936 CH3NO2 Methane, nitro- 1A'Cs
937 NH2COOH Carbamic acid 1A'Cs
938 NH2COOH Carbamic acid 1AC1
939 H3AlO3 Aluminum hydroxide   
940 H3CO3+ carbonic acid, protonated 1A'C3h
941 CH2CHCHO Acrolein 1A'Cs
942 CH2CHCHO Acrolein   
943 NH2CONH2 Urea 1AC2
944 NH2CONH2 Urea 1A'Cs
945 NH2CONH2 Urea 1A1C2v
946 NH2COOH2+ Carbamic acid, O-protonated 1AC1
947 NH3COOH+ protonated Carbamic acid 1A'Cs
948 CH3COCH2 Acetonyl radical 2A"Cs
949 CH2C(OH)NH2 1-amino vinyl alchohol   
950 CH3C(OH)=NH Ethaninidic acid   
951 CH3CHNOH Acetaldoxime 1A'CS cis
952 HCONHCH3 N-methylformamide 1A'CS cis
953 HCONHCH3 N-methylformamide 1A'CS trans
954 CH3CSNH2 Ethanethioamide   
955 CH5N2O+ urea, N-protonated 1A'Cs
956 H2NCOHNH2+ urea, protonated 1A'Cs
957 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
958 C3H5OH Cyclopropanol 1AC1
959 C3H6O 2-Propen-1-ol 1AC1
960 C3H6O Acetone enol 1A'Cs
961 C3H6O Oxetane 1A1C2v
962 C3H6O Oxetane 1A'Cs
963 CH3CH2CHO Propanal 1A'Cs
964 CH3COCH3 Acetone 1A1C2v
965 CH3COCH3- acetone anion 2A'Cs
966 CH3CSCH3 Thioacetone 1A1C2v
967 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
968 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
969 C3H7OH 1-Propanol   
970 CH3OC2H5 Ethane, methoxy- 1A'Cs
971 Li2F2 Lithium fluoride dimer   
972 FNO2 Nitryl fluoride 1A1C2v
973 FONO Nitrosyl hypofluorite 1A'CS cis
974 ClONO chlorine nitrite 1A'CS cis
975 CF2O Carbonic difluoride 1A1C2v
976 CF2O+ Carbonic difluoride cation   
977 Cl2CS Thiophosgene 1A1C2v
978 BF3 Borane, trifluoro- 1A'D3h
979 BF3+ boron trifluoride cation 2B2C2v
980 BF3+ boron trifluoride cation   
981 AlF3 Aluminum trifluoride 1A1'D3h
982 BClF2 Chlorodifluoroborane   
983 ScF3 Scandium trifluoride 1A1'D3h
984 BCl3 Borane, trichloro- 1A1'D3h
985 BCl3+ Boron Trichloride cation   
986 GaF3 Gallium trifluoride 1A1'D3h
987 GaCl3 Gallium trichloride 1A1'D3h
988 BBr3 Boron tribromide 1A1'D3h
989 CF3- Trifluoromethyl anion 1A1C3v
990 CF3+ Trifluoromethyl cation 1A1'D3h
991 CF2Cl difluorochloromethyl radical   
992 SiF3 Silicon trifluoride radical 2A1C3v
993 SiF3+ Silicon trifluoride cation 1A1'D3h
994 CFCl2 dichlorofluoromethyl radical   
995 CBr3 tribromomethyl radical   
996 FOOF Perfluoroperoxide 1AC2
997 ClO2F Chloryl fluoride 1A'Cs
998 F2SO Thionyl Fluoride 1A'Cs
999 ClOOCl Dichlorine dioxide 1AC2
1000 SSCl2 Thiothionyl chloride   
1001 NF3 Nitrogen trifluoride 1A1C3v
1002 NCl3 nitrogen trichloride 1A1C3v
1003 AsCl3 Arsenous trichloride 1A1C3v
1004 NBr3 Nitrogen Tribromide 1A1C3v
1005 PBr3 Phosphorus tribromide 1A1C3v
1006 SF3 Sulfur trifluoride 2A'Cs
1007 ClF3 Chlorine trifluoride 1A1'D3h
1008 ClF3 Chlorine trifluoride 1A1C2v
1009 HClO3 Chloric Acid 1A'Cs
1010 HClO3 Chloric Acid 1AC1
1011 CHF3 Methane, trifluoro- 1A1C3v
1012 SiHF3 trifluorosilane   
1013 CDCl3 trichloromethane-d 1A1C3v
1014 CHCl3 Chloroform 1A1C3v
1015 CHBrF2 Methane, bromodifluoro- 1A'Cs
1016 CHFClBr fluorochlorobromomethane 1AC1
1017 CHBrCl2 Methane, bromodichloro- 1A'Cs
1018 CHBr2F dibromofluoromethane   
1019 NF3H+ protonated nitrogen trifluoride 1A1C3v
1020 AsF3H+ Arsenic trifluoride, protonated   
1021 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1022 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1023 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1024 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1025 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1026 C2H4F2 1,2-difluoroethane 1AgC2H anti
1027 C2H4F2 1,2-difluoroethane 1AC2 gauche
1028 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1029 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1030 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1031 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1032 CH2BrCH2Cl 1-bromo-2-chloroethane   
1033 CH2BrCH2Cl 1-bromo-2-chloroethane   
1034 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1035 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1036 CH2CHCH2F Allyl Fluoride   
1037 CH2CHCH2F Allyl Fluoride   
1038 CH3CHCHF trans-1-Fluoro-1-propene   
1039 CH2FCH2OH 2-fluoroethanol   
1040 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1041 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1042 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1043 CH2FCH2CH3 1-Fluoropropane   
1044 CH3CHFCH3 2-Fluoropropane 1A'Cs
1045 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1046 B5H9 pentaborane9   
1047 C5H4 pentatetraene   
1048 C5H5 cyclopentadienyl radical 2B1C2v
1049 C5H6 Propellane 1A1D3h
1050 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1051 C5H8 1-pentyne 1A'Cs
1052 C5H8 Bicyclo[1.1.1]pentane   
1053 C5H8 Ethenylcyclopropane 1A'Cs
1054 CH2N4 1H-Tetrazole 1A'Cs
1055 C3H3N2 imidazolyl radical 2B1C2v
1056 C3H3N2- imidizolyl anion 1A1C2v
1057 C4H4N pyrrolide radical 2A2C2v
1058 C4H4N- pyrrolide anion 1A1C2v
1059 C3H4N2 1H-Imidazole 1A'Cs
1060 C3H4N2 2H-Imidazole 1A1C2v
1061 C3H4N2 4H-Imidazole 1A'Cs
1062 C4H5N Pyrrole 1A1C2v
1063 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1064 C4H6N+ pyrrole, beta-protonated 1A'Cs
1065 C4H6N+ pyrrole, protonated 1A1C2v
1066 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1067 CH3CH2CH2CN Butanenitrile 1A'Cs
1068 NH(C2H5)2 diethylamine 1A'Cs
1069 NC4H12+ tetramethyl ammonium cation 1A1Td
1070 C3O2 Carbon suboxide 1ΣGD∞h
1071 B2O3 diboron trioxide   
1072 B2O3 diboron trioxide   
1073 MgCO3 Magnesium Carbonate 1A1C2v
1074 BeCO3 Beryllium Carbonate 1A1C2v
1075 ONONO Nitrosyl nitrite 1A1C2v
1076 HOONO2 peroxy nitric acid 1AC1
1077 HSO4- bisulfate anion 1A'Cs
1078 C3H2O2 Propiolic acid 1A'Cs
1079 CHOCOOH oxo acetic acid 1A'Cs
1080 CHOOCHO diformyl ether   
1081 H2SeO4 Selenic acid 1AC2
1082 C3H3NO Isoxazole 1A'Cs
1083 C3H3NO Oxazole 1A'Cs
1084 C3H3NS Thiazole   
1085 H3PO4 Phosphoric Acid 1AC3
1086 C4H4O Furan 1A1C2
1087 CH3COCCH 3-butyn-2-one 1A'Cs
1088 C4H4Se selenophene   
1089 C3H4O2 Methyl glyoxal 1A'Cs
1090 HOCHCCHOH allenediol 1AC2
1091 C2H4O3 1,2,3-trioxolane 1A'Cs
1092 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1093 CH3OCH2CN Methoxyacetonitrile 1AC1
1094 CH3SO2NH2 methanesulfonamide 1A'Cs
1095 CH2CHOCHCH2 Vinyl ether 1AC1
1096 CH2CHSCHCH2 Divinyl sulfide   
1097 CH3CH2COOH Propanoic Acid 1A'Cs
1098 HCOOC2H5 Ethyl formate 1A'Cs
1099 C2H6O2S Dimethyl sulfone 1A1C2v
1100 C4H8S Thiophene, tetrahydro- 1AC1
1101 C4H10O 1-Butanol 1A'Cs
1102 C4H10O Ethoxy ethane 1A1C2v
1103 C4H10O Methyl propyl ether 1AC1
1104 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1105 C4H9SH 1-Butanethiol   
1106 ClONO2 Chlorine nitrate 1A'Cs
1107 BrONO2 Bromine nitrate 1A'Cs
1108 SO2F2 Sulfuryl fluoride 1A1C2v
1109 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1110 CF2Cl2 difluorodichloromethane 1A1C2v
1111 TiF4 Titanium tetrafluoride 1A1Td
1112 CF3Br Bromotrifluoromethane 1A1C3v
1113 GeF4 Germanium tetrafluoride 1A1Td
1114 CCl4 Carbon tetrachloride 1A1Td
1115 CBrCl2F bromodichlorofluoromethane   
1116 CBr2ClF dibromochlorofluoromethane   
1117 CBr2Cl2 dibromodichloromethane 1A1C2v
1118 CFBr3 fluorotribromomethane 1A1C3v
1119 CBr3Cl tribromochloromethane 1A1C3v
1120 CBr4 Carbon tetrabromide 1A1Td
1121 SiBr4 Silicon tetrabromide 1A1Td
1122 GeBr4 Germanium tetrabromide   
1123 ClOF3 Chlorine trifluoride oxide 1A'Cs
1124 SF4 Sulfur tetrafluoride 1A1C2v
1125 SeF4 Selenium tetrafluoride   
1126 SCl4 Sulfur tetrachloride   
1127 HClO4 perchloric acid 1ACs
1128 CF3OH trifluoromethanol 1A'Cs
1129 CH2ClCCCl 1,3-dichloropropyne   
1130 CHCl2CCH 3,3-dichloropropyne   
1131 CHCl2CHO dichloroacetaldehyde   
1132 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1133 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1134 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1135 SiCl3CH3 methyltrichlorosilane 1A1C3v
1136 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1137 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1138 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1139 CH2FCH2CH2F 1,3-difluoropropane   
1140 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1141 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1142 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1143 C2H2N2O Furazan   
1144 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1145 NH3BF3 Amminetrifluoroboron 1A1C3v
1146 C6H2 hexatriyne 1ΣgD∞h
1147 C6H5- phenyl anion 1A1C2v
1148 C6H6 Prismane   
1149 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1150 C6H6 Benzene 1A1gD6h
1151 C6H6 Benzvalene 1A1C2v
1152 C6H6 Dewar Benzene   
1153 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1154 C6H6 Trimethylenecycopropane 1A'D3h
1155 C6H7+ benzene, protonated 1A1C2v
1156 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1157 C6H10 1,5-Hexadiene 1AgC2
1158 C6H10 3-Hexyne 1A1C2v
1159 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1160 C6H12 (E)-2-Hexene 1AC1
1161 C6H12 (E)-hex-3-ene 1AGCi
1162 C6H12 (Z)-hex-2-ene 1AC1
1163 C6H12 (Z)-hex-3-ene 1AC2
1164 C6H12 2,3-dimethylbut-1-ene 1A'C2
1165 C6H12 hex-1-ene 1A'Cs
1166 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1167 C4H2N2 Fumaronitrile 1AgC2h
1168 C5H6N+ Pyridinium 1A1C2v
1169 Na2CO3 Sodium Carbonate 1A1C2v
1170 MgSO4 Magnesium Sulfate 1A1C2v
1171 N2O4 Dinitrogen tetroxide 1AgD2d
1172 C3H2O3 vinylene carbonate   
1173 C2H2O4 Oxalic Acid 1AgC2h
1174 C2H4N2S2 Ethanedithioamide 1AGC2h
1175 C2H4CO3 Ethylene carbonate 1A1C2v
1176 C2H4CO3 Ethylene carbonate 1AC2
1177 C2H4O4 Formic acid dimer 1AGC2h
1178 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1179 C5H6O 2H-Pyran   
1180 C5H6O 2-methylfuran 1A'Cs
1181 C5H6O 3-Methylfuran 1A'Cs
1182 C5H6O Pentadienal   
1183 C4H6O2 γ–Butyrolactone 1AC1
1184 C4H6O2 Crotonic Acid 1A'Cs
1185 C3H6O3 1,3,5-Trioxane 1A1C1
1186 C3H6S3 1,3,5-Trithiane 1A1C3v
1187 C4H7NO Ethoxyacetonitrile 1A'Cs
1188 C3H7ONO Propyl nitrite 1AC1
1189 C5H8O Cyclopentanone 1AC2
1190 C5H8O Methyl cyclopropyl ketone 1A'Cs
1191 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1192 C4H8O2 Ethyl acetate 1A'Cs
1193 C5H10O 2-methylbutyraldehyde 1AC1
1194 C5H10O 3-Pentanone 1A1C2v
1195 C4F2 difluorobutadiyne   
1196 ClCOClCO Oxalyl chloride 1AGC2h
1197 B2Cl4 Diboron tetrachloride 1A1D2
1198 C2ClF3 Ethene, chlorotrifluoro-   
1199 CF2CCl2 difluorodichloroethylene 1A1C2v
1200 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1201 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1202 C2Br4 tetrabromoethene   
1203 CF3OF Trifluoromethylhypofluorite 1A'Cs
1204 SiF5- silicon pentafluoride anion   
1205 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1206 PF5 Phosphorus pentafluoride 1A1'D3h
1207 SF5 Sulfur pentafluoride 2A1C4v
1208 SF5+ pentafluoro sulfur cation 1A1'D3h
1209 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1210 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1211 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1212 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1213 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1214 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1215 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1216 CF3COOH trifluoroacetic acid 1A'Cs
1217 C4H3ClO Furan, 2-chloro 1A'Cs
1218 C4H3ClO Furan,3-chloro 1A'Cs
1219 C4H8O2 Butanoic acid 1AC1
1220 C7H7 cycloheptatrienyl radical 2A2C2v
1221 C7H7+ cycloheptatrienyl cation 1A1'D7h
1222 C7H14 cycloheptane 1AC2
1223 CH(CN)3 tricyanomethane   
1224 HN=C=C(CN)2 Dicyanoketenimine   
1225 C6H15N triethylamine 1AC3
1226 C5H4O2 furfural 1A'OCCO cis
1227 C5H4O2 furfural 1A'OCCO trans
1228 C6H6O 2,5-Cyclohexadienone 1A1C2v
1229 HO2CCHNH2CH2OH Serine 1AC1
1230 C5H8O2 Acetylacetone 1AC2
1231 C7H10 Norbornene   
1232 C6H12O Oxepane   
1233 C3H7OC3H7 di-n-propyl ether 1A1C2v
1234 C3H7OC3H7 di-n-propyl ether 1AC2
1235 F2CCCF2 tetrafluoroallene   
1236 CF3COO- trifluoro acetate anion 1A'Cs
1237 CF3COF trifluoroacetyl fluoride 1A'Cs
1238 PF6 Hexafluorophosphate neutral 2B2C2v
1239 PF6- Hexafluorophosphate ion 1A1GOh
1240 SF6 Sulfur Hexafluoride 1A1GOh
1241 SeF6 Selenium hexafluoride 1A1GOh
1242 SF5Cl sulfur chloropentafluoride 1A1C4v
1243 CF3CHF2 pentafluoroethane 1A'Cs
1244 C8H6 Calicene 1A1C2v
1245 C8H6 benzocyclobutadiene 1A1C2v
1246 C8H6 Pentalene 1AgC2h
1247 C8H8 cubane 1A1GOh
1248 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1249 C8H16 cyclooctane 1A1D4d
1250 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1251 C6H12N2 Triethylenediamine 1A1D3
1252 S4N4 Tetrasulfur tetranitride   
1253 C6H5CHO benzaldehyde 1A'Cs
1254 C5H9NO2 Proline 1AC1
1255 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1256 C4F4 tetrafluorcyclobutadiene 1AGC2h
1257 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1258 C2Cl6 hexachloroethane 1A1gD3d
1259 C6H4F2 1,4-difluorobenzene 1AgD2h
1260 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1261 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1262 C6H4Cl2 1,4-dichlorobenzene   
1263 C6H5NO nitrosobenzene 1A'Cs
1264 C9H8 Indene 1A'Cs
1265 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1266 C9H12 n-propyl benzene 1A'Cs
1267 C9H20 Nonane 1A1C2v
1268 C(CN)4 tetracyanomethane 1A1Td
1269 C5H4N4 purine 1ACs
1270 C3H3N3O3 cyanuric acid 1A1'D3h
1271 CH3COC6H5 acetophenone 1AC1
1272 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1273 C3F6 hexafluoropropene   
1274 C6H3F3 Benzene trifluoride 123 1A1C2v
1275 C8H18O 1-Octanol   
1276 C10H8 Azulene 1A1C2v
1277 C10H8 naphthalene 1AgD2h
1278 C10H10 bullvalene   
1279 C6N4 Tetracyanoethylene 1AGD2h
1280 C10H22 Decane 1AGC2h
1281 C4F6 perfluorobutadiene 1AgC2h
1282 C4F6 perfluorobutadiene 1AC2
1283 B12H12-- Dodecahydrododecaborate(2-)   
1284 C12H8 biphenylene 1AgD2h
1285 C12H10 Heptalene 1AC2
1286 C6H12O6 Inositol 1A1GD3d
1287 S2F10 disulphur decafluoride   
1288 C13H10 Fluorene   
1289 C14H14 Bibenzyl 1AC2
1290 C6H5COC6H5 benzophenone 1AC2
1291 C16H10 Pyrene 1AgD2h
1292 C19H16 Triphenylmethane 1AC3
1293 C24H12 Coronene 1A1GD6h
1294 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 H3+ hydrogen trimer cation h3+  
8 He- Helium atom anion he-  
9 HeH Helium hydride heh  
10 Na- Sodium atom anion na-  
11 K- Potassium atom anion k-  
12 K+ Potassium atom cation k+  
13 Cu Copper atom cu  
14 Cu- Copper atom anion cu-  
15 Cu+ Copper atom cation cu+  
16 LiH- lithium hydride anion lih-  
17 NaH- sodium hydride anion nah-  
18 CuH Copper monohydride cuh  
19 Be- Beryllium atom anion be-  
20 Mg- Magnesium atom anion mg-  
21 Ca Calcium atom ca  
22 Ca- Calcium atom anion ca-  
23 Ca+ Calcium atom cation ca+  
24 Zn Zinc atom zn  
25 Zn- Zinc atom anion zn-  
26 Zn+ Zinc atom cation zn+  
27 BeH- berylium monohydride anion beh-  
28 BeH+ beryllium monohydride cation beh+  
29 MgH- magnesium monohydride anion mgh-  
30 MgH+ magnesium monohydride cation mgh+  
31 ZnH Zinc monohydride znh  
32 CaH2 Calcium Hydride cah2  
33 ZnH2 Zinc hydride znh2  
34 B- Boron atom anion b-  
35 BH- boron monohydride anion bh-  
36 BH+ boron monohydride cation bh+  
37 AlH aluminum monohydride alh  
38 AlH- aluminum monohydride anion alh-  
39 AlH+ aluminum monohydride cation alh+  
40 BH2 boron dihydride bh2  
41 AlH2 aluminum dihydride alh2  
42 AlH2- aluminum dihydride anion alh2-  
43 AlH2+ aluminum dihydride cation alh2+  
44 BH3- boron trihydride anion bh3-  
45 AlH3+ aluminum trihydride cation alh3+  
46 AlH4- Aluminum tetrahydride anion alh4-  
47 C- Carbon atom anion c-  
48 Ti Titanium atom ti  
49 Ti- Titanium atom anion ti-  
50 Ti+ Titanium atom cation ti+  
51 Sn Tin atom sn  
52 Sn+ Tin cation sn+  
53 CH- methylidyne anion ch-  
54 CH+ Methylidyne cation ch+  
55 SiH2- silicon dihydride anion sih2-  
56 SiH2+ silicon dihydride cation sih2+  
57 SiH3- Silyl anion sih3-  
58 CH4+ Methane cation ch4+  
59 SiH4+ Silane cation sih4+  
60 SnH4 Stannane snh4  
61 N- Nitrogen atom anion n-  
62 P- Phosphorus atom anion p-  
63 P+ Phosphorus atom cation p+  
64 Sb Antimony atom sb  
65 NH Imidogen nh  
66 NH- Imidogen anion nh-  
67 NH+ imidogen cation nh+  
68 PH- phosphorus monohydride anion ph-  
69 PH+ phosphorus monohydride cation ph+  
70 SbH Antimony monohydride sbh  
71 ND2 Amidogen-d2 nd2  
72 NH2- amino anion nh2-  
73 PH2 Phosphino radical ph2  
74 PH2- Phosphino anion ph2-  
75 PH2+ Phosphino cation ph2+  
76 AsH2 Arsenic dihydride ash2  
77 ND3 Ammonia-d3 nd3  
78 SbH3 Stibine sbh3  
79 O- Oxygen atom anion o-  
80 Cr Chromium atom cr  
81 Te Tellurium atom te  
82 Te+ Tellurium atom cation te+  
83 DO Hydroxyl-d od  
84 DS Mercapto-d ds  
85 TeH Telluryl radical teh  
86 D2O Deuterium oxide d2o  
87 D2S Hydrogen sulfide-d2 d2s  
88 H2Te Hydrogen Telluride h2te  
89 Mn Manganese atom mn  
90 I Iodine atom iodine  
91 I- Iodine atom anion iodine-  
92 I+ Iodine atom cation iodine+  
93 DF Hydrofluoric acid-d df  
94 DCl Hydrochloric acid-d dcl  
95 HI Hydrogen iodide hi  
96 HI+ Hydrogen iodide cation hi+  
97 H2F+ dihydrogen fluoride cation h2f+  
98 H2I+ Iodonium h2i+  
99 Ne- Neon atom anion ne-  
100 Ar- Argon atom anion ar-  
101 Ar+ Argon atom cation ar+  
102 Fe Iron atom fe  
103 Xe Xenon atom xe  
104 NeH+ neon hydrogen cation neh+  
105 XeH+ Xenon, protonated xeh+  
106 Co Cobalt atom cobalt  
107 Ni Nickel atom ni  
108 Li2- lithium diatomic anion li2-  
109 NaLi- lithium sodium anion lina-  
110 NaLi+ lithium sodium cation lina+  
111 Cu2 Copper diatomic cu2  
112 Be2- Beryllium diatomic anion be2-  
113 Be2+ Beryllium diatomic cation be2+  
114 Mg2- magnesium diatomic anion mg2-  
115 Mg2+ magnesium diatomic cation mg2+  
116 B2- Boron diatomic anion b2-  
117 Al2 Aluminum diatomic al2  
118 Al2- aluminum diatomic anion al2-  
119 Al2+ aluminum diatomic cation al2+  
120 BC- boron monocarbide anion bc-  
121 BC+ boron monocarbide cation bc+  
122 C2- carbon diatomic anion c2-  
123 SiC- silicon monocarbide anion sic-  
124 SiC+ silicon monocarbide cation sic+  
125 Si2 Silicon diatomic si2  
126 Si2- silcon diatomic anion si2-  
127 Si2+ silcon diatomic cation si2+  
128 C2H+ Ethynyl cation c2h+  
129 ZnCH2 Zinc methylene znch2  
130 CCH2 vinylidene vinylidene  
131 CuCH3 monomethyl copper cuch3  
132 ZnCH3 Zinc monomethyl znch3  
133 CH3CH methylmethylene ch3ch  
134 CH2SiH2 silaethylene ch2sih2  
135 C2H5+ Ethyl cation c2h5+  
136 CH3SiH3 methyl silane ch3sih3  
137 GeH3CH3 methyl germane geh3ch3  
138 LiN+ Lithium Nitride cation lin+  
139 BeN- Beryllium mononitride anion ben-  
140 BN- boron nitride anion bn-  
141 AlN- aluminum mononitride anion aln-  
142 AlN+ aluminum mononitride cation aln+  
143 BN+ boron nitride cation bn+  
144 AlN Aluminum nitride aln  
145 CN+ Cyano cation cn+  
146 CP Carbon monophosphide cp  
147 CP- carbon monophosphide anion cp-  
148 CP+ carbon monophosphide cation cp+  
149 SiN Silicon nitride sin  
150 SiN- silicon mononitride anion sin-  
151 SiN+ silicon mononitride cation sin+  
152 SiP- Silicon monophosphide anion sip-  
153 SiP+ Silicon monophosphide cation sip+  
154 TiN Titanium mononitride tin  
155 PN- phosphorus nitride anion pn-  
156 PN+ phosphorus nitride cation pn+  
157 P2- phosphorus diatomic anion p2-  
158 P2+ phosphorus diatomic cation p2+  
159 SbN Antimony nitride sbn  
160 As2 Arsenic diatomic as2  
161 HNB hydrogen nitrogen boron hnb  
162 HNC hydrogen isocyanide hnc  
163 HCN- Hydrogen cyanide anion hcn-  
164 HCP Phosphaethyne hcp  
165 NNH Dinitrogen monohydride nnh  
166 HPO Hydrogen phosphorus oxide hpo  
167 HPO+ Hydrogen phosphorus oxide cation hpo+  
168 CNH2+ N-protonated hydrogen isocyanide cnh2+  
169 H2CN+ hydrocyanonium cation h2cn+  
170 HCNH+ N-protonated HCN hcnh+  
171 P2H4 Diphosphine p2h4  
172 CH3PH2 Methyl phosphine ch3ph2  
173 CH3NH3+ protonated methylamine ch3nh3+  
174 LiO- lithium oxide anion lio-  
175 LiO+ lithium oxide cation lio+  
176 NaO- sodium oxide anion nao-  
177 NaO+ sodium oxide cation nao+  
178 CuO Copper Monoxide cuo  
179 BeO- Beryllium monoxide anion beo-  
180 BeS beryllium sulfide bes  
181 MgO magnesium oxide mgo  
182 MgO- magnesium oxide anion mgo-  
183 MgO+ magnesium oxide cation mgo+  
184 MgS magnesium sulfide mgs  
185 MgS- magnesium sulfide anion mgs-  
186 MgS+ magnesium sulfide cation mgs+  
187 ZnO zinc monoxide zno  
188 ZnS Zinc sulfide zns  
189 BeS- Beryllium monosulfide anion bes-  
190 BeS+ Beryllium monosulfide cation bes+  
191 BO- boron monoxide anion bo-  
192 AlO Aluminum monoxide alo  
193 AlO- Aluminum monoxide anion alo-  
194 AlO+ aluminum monoxide cation alo+  
195 BS boron sulfide bs  
196 BS- boron monosulfide anion bs-  
197 BS+ boron monosulfide cation bs+  
198 AlS Aluminum sulfide als  
199 AlS- aluminum monosulfide anion als-  
200 AlS+ aluminum monosulfide cation als+  
201 BO+ boron monoxide cation bo+  
202 CS carbon monosulfide cs  
203 CS- carbon monosulfide anion cs-  
204 CS+ carbon monosulfide cation cs+  
205 SiO- silicon monoxide anion sio-  
206 SiO+ silicon monoxide cation sio+  
207 SiS- silicon monosulfide anion sis-  
208 SiS+ silicon monosulfide cation sis+  
209 CSe- Carbon monoselenide anion cse-  
210 CSe+ Carbon monoselenide cation cse+  
211 NS+ nitrogen sulfide cation ns+  
212 PO- phosphorus monoxide anion po-  
213 PO+ phosphorus monoxide cation po+  
214 PS- phosphorus monosulfide anion ps-  
215 PS+ phosphorus monosulfide cation ps+  
216 AsO Arsenic monoxide aso  
217 SO- sulfur monoxide anion so-  
218 S2- sulfur diatomic anion s2-  
219 S2+ sulfur diatomic cation s2+  
220 SeO- selenium monoxide anion seo-  
221 SeO+ selenium monoxide cation seo+  
222 SeS Selenium monosulfide ses  
223 SeS- selenium monosulfide anion ses-  
224 SeS+ selenium monosulfide cation ses+  
225 TeO Tellurium monoxide teo  
226 Se2- selenium diatomic anion se2-  
227 Se2+ selenium diatomic cation se2+  
228 Te2 Tellurium diatomic te2  
229 NaOH sodium hydroxide naoh  
230 MgOH magnesium hydroxide mgoh  
231 CaOH Calcium monohydroxide caoh  
232 HCS Thioformyl radical hcs  
233 HCS- Thioformyl anion hcs-  
234 HCS+ Thioformyl cation hcs+  
235 HNO- Nitrosyl hydride anion hno-  
236 HNS Sulfur imide hns  
237 HNS- Sulfur imide anion hns-  
238 HO2- Hydroperoxy anion ho2-  
239 CH3O Methoxy radical ch3o  
240 CH3S thiomethoxy ch3s  
241 H3O2+ hydrogen peroxide, protonated h3o2+  
242 CH3SeH Methane selenol ch3seh  
243 H2ONH3 Water Ammonia Dimer h2onh3  
244 LiCl- lithium chloride anion licl-  
245 LiCl+ lithium chloride cation licl+  
246 NaF- sodium fluoride anion naf-  
247 KF Potassium Fluoride kf  
248 NaCl- sodium chloride anion nacl-  
249 NaCl+ sodium chloride cation nacl+  
250 KCl Potassium Chloride kcl  
251 CuF Copper monofluoride cuf  
252 LiBr- lithium bromide anion libr-  
253 LiBr+ lithium bromide cation libr+  
254 CuCl Copper monochloride cucl  
255 NaBr Sodium Bromide nabr  
256 NaBr- sodium bromide anion nabr-  
257 NaBr+ sodium bromide cation nabr+  
258 KBr Potassium Bromide kbr  
259 LiI Lithium Iodide lii  
260 NaI Sodium Iodide nai  
261 KI Potassium Iodide ki  
262 LiF- lithium fluoride anion lif-  
263 BeF Beryllium monofluoride bef  
264 BeF+ Beryllium monofluoride cation bef+  
265 BeCl beryllium monochloride becl  
266 MgF Magnesium monofluoride mgf  
267 MgF- magnesium fluoride anion mgf-  
268 CaF Calcium monofluoride caf  
269 MgCl magnesium monochloride mgcl  
270 MgCl- magnesium monochloride anion mgcl-  
271 MgCl+ magnesium monochloride cation mgcl+  
272 CaCl calcium monochloride cacl  
273 ZnF- Zinc monofluoride anion znf-  
274 ZnF+ Zinc monofluoride cation znf+  
275 ZnCl Zinc monochloride zncl  
276 BeCl- beryllium monochloride anion becl-  
277 BeCl+ beryllium monochloride cation becl+  
278 BF- Boron monofluoride anion bf-  
279 BF+ Boron monofluoride cation bf+  
280 AlF- Aluminum monofluoride anion alf-  
281 AlF+ Aluminum monofluoride cation alf+  
282 BCl boron monochloride bcl  
283 BCl- boron monochloride anion bcl-  
284 BCl+ boron monochloride cation bcl+  
285 AlCl- aluminum monochloride anion alcl-  
286 AlCl+ aluminum monochloride cation alcl+  
287 AlI Aluminum monoiodide ali  
288 CF- carbon monofluoride anion cf-  
289 CF+ carbon monofluoride cation cf+  
290 CCl carbon monochloride ccl  
291 CCl- carbon monochloride anion ccl-  
292 CCl+ carbon monochloride cation ccl+  
293 SiCl- silicon monochloride anion sicl-  
294 SiCl+ silicon monochloride cation sicl+  
295 NF nitrogen fluoride nf  
296 NF- nitrogen monofluorine anion nf-  
297 NF+ nitrogen monofluoirde cation nf+  
298 NCl- nitrogen monochloride anion ncl-  
299 NCl+ nitrogen monochloride cation ncl+  
300 PF phosphorus monofluoride pf  
301 PF- phosphorus monofluoride anion pf-  
302 PF+ phosphorus monofluoride cation pf+  
303 PCl phosphorus chloride pcl  
304 PCl- phosphorus monochloride anion pcl-  
305 PCl+ phosphorus monochloride cation pcl+  
306 SbF Antimony monofluoride sbf  
307 SbCl Antimony monochloride sbcl  
308 FO- flourine oxide anion fo-  
309 FO+ fluorine monoxide cation fo+  
310 ClO- chlorine monoxide anion clo-  
311 SF- sulfur monofluoride anion sf-  
312 SCl- sulfur monochloride anion scl-  
313 IO Iodine monoxide io  
314 ClF- clorine monofluoride anion clf-  
315 BrF- bromine fluoride anion brf-  
316 BrF+ bromine fluoride cation brf+  
317 BrCl- bromine chloride anion brcl-  
318 BrCl+ bromine chloride cation brcl+  
319 IF Iodine monofluoride if  
320 ICl Iodine monochloride icl  
321 IBr Iodine monobromide ibr  
322 I2 Iodine diatomic i2  
323 I2+ Iodine diatomic cation i2+  
324 DOCl Hypochlorous acid-d docl  
325 HOI Hypoiodous acid hoi  
326 FHF Hydrogen difluoride fhf  
327 NH2F monofluoroamine nh2f  
328 H2F2 Hydrogen fluoride dimer h2f2  
329 CH3I methyl iodide ch3i  
330 SiH3I Silyl Iodide sih3i  
331 Ne2 Neon diatomic ne2  
332 C3+ carbon trimer cation c3+  
333 C3H3 Propargyl radical propargyl  
334 C3H3- Propargyl anion c3h3-  
335 C3H3+ cyclopropenyl cation cpr+  
336 C3H3+ Propargyl cation c3h3+  
337 Zn(CH3)2 dimethyl zinc dmz  
338 SiH2(CH3)2 dimethylsilane dms  
339 CuCN Copper cyanide cucn  
340 N3- azide anion n3-  
341 HCNN diazomethyl radical hcnn  
342 CH2N2 diazirine ch2n2  
343 CH2NN diazomethane ch2nn  
344 CH3CN+ Acetonitrile cation ch3cn+  
345 CH3NC methyl isocyanide ch3nc  
346 NHCHNH2 aminomethanimine cn2h4  
347 C2H5N Aziridine c2h5n  
348 CH2CHNH2 aminoethene aminoethene  
349 CH2NCH3 N-methylmethanimine nmm  
350 NH2BHNH2 diaminoborane nh2bhnh2  
351 CH3NHCH3 Dimethylamine ch3nhch3  
352 NH2CH2NH3+ diaminoethane, protonated pdam  
353 CNO- fulminate cno-  
354 NCO- cyanate nco-  
355 SCN thiocyanato radical scn  
356 SCN- thiocyanide anion scn-  
357 BO2 Boron dioxide bo2  
358 BO2- Boron dioxide anion bo2-  
359 BO2+ Boron dioxide cation bo2+  
360 N2O+ Nitrous oxide cation n2o+  
361 CO2- Carbon dioxide anion co2-  
362 OCS+ Carbonyl sulfide cation cos+  
363 SiO2 silicon dioxide sio2  
364 CS2+ Carbon disulfide cation cs2+  
365 SCTe Carbon sulfide Telluride scte  
366 NO2- Nitrogen dioxide anion no2-  
367 PO2 Phosphorus dioxide po2  
368 PO2- Phosphorus dioxide anion po2-  
369 PO2+ Phosphorus dioxide cation po2+  
370 O3- Ozone anion o3-  
371 O3+ Ozone cation o3+  
372 SO2- Sulfur dioxide anion so2-  
373 SO2+ Sulfur dioxide cation so2+  
374 TeO2 Tellurium Dioxide teo2  
375 CS2H+ Carbon disulfide, protonated cs2h+  
376 HNCO Isocyanic acid hnco  
377 HOCN cyanic acid hocn  
378 HCO2- formate anion hco2-  
379 HNNO nitrosoazane hnno  
380 HOCO+ Hydrocarboxyl cation hoco+  
381 HNO2 Nitrous acid hno2  
382 HNO2+ nitrous acid cation hno2+  
383 CH2CO+ Ketene cation ch2co+  
384 HCCOH ethynol hccoh  
385 CH2O2 Dioxirane diox  
386 CH2CHO Vinyloxy radical ch2cho  
387 CH3CO Acetyl radical ch3co  
388 CH3CO- Acetyl anion ch3co-  
389 CH3CO+ acetyl cation ch3co+  
390 CH2OOH CH2OOH radical ch2ooh  
391 CH3OO methylperoxy radical ch3oo  
392 CH3OO- methylperoxy anion ch3oo-  
393 CH3OO+ methylperoxy cation ch3oo+  
394 CH2CHOH ethenol ch2choh  
395 NH3CHO+ Formamide, N-Protonated nh3cho+  
396 CH3OOH Methyl peroxide ch3ooh  
397 H2OH2CO water formaldehyde dimer h2oh2co  
398 CH3CH2O Ethoxy radical ethoxy  
399 CH3OCH2 methoxymethyl radical ch3och2  
400 CH3OHH2O methanol water dimer ch3ohh2o  
401 H2OCH3OH water methanol dimer h2och3oh  
402 ZnF2 Zinc difluoride znf2  
403 FCN Cyanogen fluoride fcn  
404 ClCN chlorocyanogen clcn  
405 ICN Cyanogen iodide icn  
406 MgCl2 Magnesium dichloride mgcl2  
407 ZnCl2 Zinc dichloride zncl2  
408 CaF2 Calcium difluoride caf2  
409 BrNO Nitrosyl bromide brno  
410 INO Nitrosyl iodide ino  
411 CF2- Difluoromethylene anion cf2-  
412 CF2+ Difluoromethylene cation cf2+  
413 CCl2 dichloromethylene ccl2  
414 CCl2- dichloromethylene anion ccl2-  
415 CCl2+ dichloromethylene cation ccl2+  
416 SiCl2 Dichlorosilylene sicl2  
417 FOO Dioxygen monofluoride radical foo  
418 ClOO chloroperoxy radical cloo  
419 ClOO+ chloroperoxy cation cloo+  
420 OClO+ Chlorine dioxide cation oclo+  
421 ClS2 Sulfur chloride cls2  
422 NF2 Difluoroamino radical nf2  
423 NF2+ Difluoroamino cation nf2+  
424 F2O Difluorine monoxide f2o  
425 SF2+ sulfur difluoride cation sf2+  
426 Cl2O Dichlorine monoxide cl2o  
427 BrOCl Bromine hypochlorite brocl  
428 BrOBr Bromine oxide brobr  
429 I3- triiodide i3-  
430 HCCF+ fluoroacetylene cation hccf+  
431 HFCO formyl fluoride hfco  
432 COHCl Formyl chloride cohcl  
433 COHBr Formyl bromide cohbr  
434 BHF2 Difluoroborane bhf2  
435 BHCl2 Borane, dichloro- bhcl2  
436 HOClO Chlorous acid hoclo  
437 CH2FCl fluorochloromethane ch2fcl  
438 CH2FI fluoroiodomethane ch2fi  
439 CH2ClI chloroiodomethane ch2cli  
440 CH2BrI bromoiodomethane ch2bri  
441 CH2I2 Diiodomethane ch2i2  
442 CH2CHF+ fluoroethene cation ch2chf+  
443 C2H3Cl Ethene, chloro- ch2chcl  
444 C2H3Br vinyl bromide c2h3br  
445 C2H3I Vinyl iodide c2h3i  
446 CH3OCl methyl hypochlorite ch3ocl  
447 C2H5F fluoroethane c2h5f  
448 CH3CH2Cl Ethyl chloride c2h5cl  
449 CH3SiFH2 fluoromethylsilane ch3sifh2  
450 C2H5I Ethyl iodide c2h5i  
451 XeF2 Xenon difluoride xef2  
452 C4+ Carbon tetramer cation c4+  
453 C2H3CCH 1-Buten-3-yne c2h3cch  
454 H2CCCCH2 Butatriene h2cccch2  
455 C4H6 Cyclobutene c822355  
456 C4H6 Methylenecyclopropane c6142730  
457 CH2CCHCH3 1,2-Butadiene butad12  
458 CH3CCCH3 2-Butyne c503173  
459 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
460 CH3CHCHCH3 2-Butene, (E)- bute2e  
461 CH3CHCHCH3 2-Butene, (Z)- bute2z  
462 B(CH3)3 trimethylborane bme3  
463 Al(CH3)3 trimethyl aluminum tma  
464 C(CH3)3 Tert-butyl radical tbutyl  
465 CH2CH(CH3)2 Isobutyl radical isobutyl  
466 CH3CHCH2CH3 2-Butyl radical butyl2  
467 CH3CH(CH3)CH3 Isobutane isobutane  
468 SiH(CH3)3 trimethylsilane trimsi  
469 C2N2+ Cyanogen cation c2n2+  
470 P4 Phosphorus tetramer p4  
471 HCCCN Cyanoacetylene hcccn  
472 C3H3N acrylonitrile ch2chcn  
473 C3H7N Cyclopropylamine cpram  
474 C3H7N Azetidine azet  
475 C2H8N2 Ethylenediamine ethdiam  
476 CH3NHNHCH3 dimethyl hydrazine dmh  
477 CH3CH(NH2)CH3 2-Propanamine pram2  
478 N(CH3)3 Trimethylamine trimeam  
479 As(CH3)3 trimethyl arsine tmas  
480 Li2O2 dilithium dioxide li2o2  
481 B2O2 Diboron dioxide b2o2  
482 CO3-- carbonate co3--  
483 NO3 Nitrogen trioxide no3  
484 SO3- Sulfur trioxide anion so3-  
485 SO3+ Sulfur trioxide cation so3+  
486 TeO3 Tellurium trioxide teo3  
487 HCO3- bicarbonate anion hco3-  
488 HSO3 Hydroxysulfonyl radical hso3  
489 C2H2CO cyclopropenone c2h2co  
490 HCCCHO 2-propynal hcccho  
491 C2H2O2+ Ethanedial cation c2h2o2+  
492 H2CO3 Carbonic acid h2co3  
493 H2CS3 thiocarbonic acid h2cs3  
494 CH3COO- acetate anion ch3coo-  
495 CH3ONO Methyl nitrite ch3ono  
496 H3BO3 Boric acid h3bo3  
497 C3H4O 2-Propyn-1-ol c107197  
498 C3H4O allenol c9000071  
499 C3H4O Cyclopropanone cpone  
500 C3H4O Methylketene c6004440  
501 NH2CONH2+ Urea cation urea+  
502 NH2CSNH2 Thiourea thiourea  
503 C2H4O2 1,3-dioxetane c2h4o2  
504 CH3COOH Acetic acid ch3cooh  
505 CH3OCHO methyl formate ch3ocho  
506 CHOCH2OH hydroxy acetaldehyde haa  
507 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
508 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
509 HCOOHH2O Formic acid water dimer hcoohh2o  
510 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
511 CH3CONH2 Acetamide acetamide  
512 C2H5OO ethylperoxy radical c2h5oo  
513 C3H6O Propylene oxide prox  
514 C3H6S Thietane thietane  
515 C3H6S Thiirane, methyl- methiirane  
516 C2H6O2 1,2-Ethanediol ethdiol  
517 CH3OOCH3 dimethylperoxide dmp  
518 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
519 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
520 CH3COHCH3+ acetone, protonated acetoneh+  
521 CH3CHOHCH3 Isopropyl alcohol isoproh  
522 C3H7SH 1-Propanethiol prsh  
523 CH3CHSHCH3 2-Propanethiol isoprsh  
524 CH3SCH2CH3 Ethane, (methylthio)- etsme  
525 H2OCH3OCH3 water dimethylether dimer h2och3och3  
526 Na2F2 Sodium Fluoride Dimer na2f2  
527 Na2Cl2 Disodium dichloride na2cl2  
528 C2F2 difluoroacetylene c2f2  
529 C2Cl2 dichloroacetylene c2cl2  
530 C2Cl2+ dichloroacetylene cation c2cl2+  
531 ClNO2 Nitryl chloride clno2  
532 BrONO Bromine nitrite brono  
533 N2F2 (Z)-Difluorodiazene n2f2_z  
534 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
535 COFCl Carbonic chloride fluoride cofcl  
536 CCl2O Phosgene cl2co  
537 COBr2 Carbonic dibromide cobr2  
538 BF3- Borane, trifluoro- anion bf3-  
539 AlF2Cl Aluminum chloride difluoride alclf2  
540 AlFCl2 Aluminum dichloride fluoride alcl2f  
541 AlCl3 Aluminum trichloride alcl3  
542 AlBr3 Aluminum Bromide albr3  
543 ClO3 Chlorine trioxide clo3  
544 ClO3- chlorate anion clo3-  
545 BrO3- Bromate anion bro3-  
546 CF3 Trifluoromethyl radical cf3  
547 CCl3 Trichloromethyl radical ccl3  
548 CCl3- Trichloromethyl anion ccl3-  
549 CCl3+ Trichloromethyl cation ccl3+  
550 SiCl3 trichlorosilyl radical sicl3  
551 SiCl3+ trichlorosilyl cation sicl3+  
552 FSSF Difluorodisulfane fssf  
553 S2F2 Thio-thionyl fluoride s2f2  
554 SOCl2 thionyl chloride socl2  
555 SeOCl2 selenium oxychloride seocl2  
556 NF3- Nitrogen trifluoride anion nf3-  
557 NF3+ Nitrogen trifluoride cation nf3+  
558 PF3 Phosphorus trifluoride pf3  
559 AsF3 Arsenic trifluoride asf3  
560 PCl3 Phosphorus trichloride pcl3  
561 SbF3 Antimony Trifluoride sbf3  
562 SbCl3 Antimony Trichloride sbcl3  
563 AsBr3 Arsenic tribromide asbr3  
564 NI3 Nitrogen triiodide ni3  
565 PI3 Phosphorus triiodide pi3  
566 ClSSCl Disulfur dichloride s2cl2  
567 BrF3 Bromine trifluoride brf3  
568 IF3 iodone trifluoride if3  
569 CHF2Cl difluorochloromethane chf2cl  
570 CHFCl2 fluorodichloromethane chfcl2  
571 SiHCl3 Trichlorosilane sihcl3  
572 CHF2I difluoroiodomethane chf2i  
573 CHFClI fluorochloroiodomethane chfcli  
574 CHCl2I dichloroiodomethane chcl2i  
575 CHClBr2 Methane, dibromochloro- chclbr2  
576 CHBr3 bromoform chbr3  
577 CHI3 Iodoform chi3  
578 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
579 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
580 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
581 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
582 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
583 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
584 C2H2Br2 1,1-dibromoethene c2h2br2  
585 CH2FCHO Fluoroacetaldehyde ch2fcho  
586 CH3COF Acetyl fluoride ch3cof  
587 CH2ClCHO chloroacetaldehyde ch2clcho  
588 CH3COCl Acetyl Chloride ch3cocl  
589 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
590 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
591 CH2CFCH3 2-fluoropropene 2fpro  
592 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
593 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
594 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
595 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
596 CH3CH2CH2Br n-propyl bromide prbr  
597 CH3CHBrCH3 i-propyl bromide iprbr  
598 C3H9O+ trimethyl oxonium cation c3h9o+  
599 C5H5- cylopentadienyl anion c5h5-  
600 C5H6 1,3-Cyclopentadiene c542927  
601 C5H6 1-Buten-3-yne, 2-methyl- c78808  
602 C5H6 3-Penten-1-yne, (E)- c2004695  
603 C5H6 3-Penten-1-yne, (Z)- c1574409  
604 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
605 C5H6 Cyclopropylacetylene c6746947  
606 C5H7 1,3-pentadienyl radical pdyl  
607 C5H7 cyclopentenyl radical cpyl  
608 C5H8 1,2-Butadiene, 3-methyl- c598254  
609 C5H8 1,2-Pentadiene c591957  
610 C5H8 1,3-Butadiene, 2-methyl- c78795  
611 C5H8 1,3-Pentadiene, (E)- c2004708  
612 C5H8 1,4-Pentadiene c591935  
613 C5H8 2,3-Pentadiene c591968  
614 C5H8 Cyclobutane, methylene- c1120565  
615 C5H8 Cyclopentene c142290  
616 CH3CCCH2CH3 2-Pentyne 2pentyne  
617 C5H10 1-Butene, 2-methyl- c563462  
618 C5H10 2-Butene, 2-methyl- c513359  
619 C5H10 2-Pentene, (E)- c646048  
620 C5H10 2-Pentene, (Z)- c627203  
621 C5H10 Cyclopentane c287923  
622 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
623 CH2CHCH2CH2CH3 1-pentene pentene  
624 C5H11 2-Methylbut-2-yl radical c4348350  
625 C5H12 Butane, 2-methyl- buta2  
626 C5H12 Pentane pentane  
627 C5H12 Propane, 2,2-dimethyl- neopentane  
628 Si(CH3)4 tetramethylsilane tms  
629 N2O3 Dinitrogen trioxide n2o3  
630 C3H2N2 Malononitrile c3h2n2  
631 C2H3N3 1H-1,2,4-Triazole c288880  
632 C3H4N2 1H-Pyrazole 1hpyraz  
633 C4H5N (E)-2-Butenenitrile c627269  
634 C4H5N (Z)-2-Butenenitrile c1190767  
635 C4H5N 2H-pyrrole pyrrole2  
636 C4H5N 3H-pyrrole pyrrole3  
637 C4H5N Cyclopropanecarbonitrile c5500210  
638 CH2CHCH2CN Allylcyanide ch2chch2cn  
639 C3H6N2 3-Aminopropionitrile c151188  
640 C5H8 Bicyclo[2.1.0]pentane c185944  
641 C5H8 Spiropentane c157404  
642 C4H9N Cyclobutylamine cbam  
643 C4H9N Pyrrolidine pyrrolidine  
644 C3H10N2 1,2-Diaminopropane diampr12  
645 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
646 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
647 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
648 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
649 C3O2+ Carbon suboxide cation c3o2+  
650 CaCO3 Calcium Carbonate caco3  
651 PO4--- phosphate po4---  
652 SO4-- sulfate so4--  
653 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
654 H2SO4 Sulfuric acid h2so4  
655 CH3C(O)OO acetyl peroxy radical ch3coo2  
656 CH3NO3 Methyl nitrate ch3no3  
657 C4H4O+ Furan cation furan+  
658 C4H4S Thiophene furans  
659 C3H4O2 β–Propiolactone beta  
660 C3H4O2 2-Propenoic acid propenoic2  
661 C3H4O2 propanedial propanedial  
662 C3H4O2 propenalol propenalol  
663 C2H4O3 trioxolane124 triox  
664 HOCH2COOH Hydroxyacetic acid hac  
665 CH2CHCONH2 Acrylamide c79061  
666 CH5N3S Hydrazinecarbothioamide c79196  
667 H2NCH2COOH Glycine glycine  
668 C4H6O cis-2-butenal butenal2c  
669 C4H6O Cyclobutanone cbutone  
670 C4H6O Furan, 2,3-dihydro- furan23h  
671 C4H6O Furan, 2,5-dihydro- furan25h  
672 CHOCHCHCH3 2-Butenal butenal2  
673 C4H6S Thiophene, 2,3-dihydro- thiop23h  
674 C4H6S Thiophene, 2,5-dihydro- thiop25h  
675 C2H6N2O Urea, methyl- c598505  
676 C3H6O2 1,3-Dioxolane dioxolane  
677 CH3COOCH3 methyl acetate aame  
678 CH3SSSCH3 dimethyl trisulfide c2h6s3  
679 C3H7NO dimethylformamide dmf  
680 C3H7NO Propanamide propanam  
681 C2H3OC2H5 Ethene, ethoxy- c109922  
682 C4H8O Cyclobutanol c2919235  
683 C4H8O Furan, tetrahydro- thf  
684 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
685 CH3COCH2CH3 2-Butanone buta2one  
686 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
687 CHOCH2CH2CH3 Butanal butanal  
688 C3H8O2 1,3-Propanediol c504632  
689 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
690 C3H8O2 Methane, dimethoxy- c109875  
691 C3H8O2 Propylene glycol c57556  
692 C3H8S2 1,3-Propanedithiol c109808  
693 C4H10O 1-Propanol, 2-methyl- c78831  
694 C4H10O 2-Butanol, (.+/-.)- butanol2  
695 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
696 C4H10O Propane, 2-methoxy- c598538  
697 C4H10O+ 1-Butanol cation butanol1+  
698 C2H5SC2H5 Diethyl sulfide etset  
699 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
700 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
701 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
702 FNO3 Fluorine nitrate fno3  
703 TiCl4 Titanium tetrachloride ticl4  
704 ClO4- perchlorate anion clo4-  
705 BF4- tetrafluoroboron anion bf4-  
706 ClFO3 Perchloryl fluoride clfo3  
707 SO2Cl2 Sulfuryl chloride so2cl2  
708 F3NO Nitrogen trifluoride oxide f3no  
709 F3PO Phosphoryl fluoride pf3o  
710 Cl3PO Phosphoryl chloride pcl3o  
711 CF4 Carbon tetrafluoride cf4  
712 SiF4 Silicon tetrafluoride sif4  
713 CFCl3 Trichloromonofluoromethane cfcl3  
714 CCl4+ Carbon tetrachloride cation ccl4+  
715 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
716 SiCl4 Silane, tetrachloro- sicl4  
717 CF3I trifluoroiodomethane cf3i  
718 CBrCl3 Methane, bromotrichloro- cbrcl3  
719 CBr2F2 Methane, dibromodifluoro- cbr2f2  
720 GeCl4 Germanium Tetrachloride gecl4  
721 CCl3I trichloroiodomethane ccl3i  
722 CFClBrI fluorochlorobromoiodomethane cfclbri  
723 CF2I2 difluorodiiodomethane cf2i2  
724 CCl2I2 dichlorodiiodomethane ccl2i2  
725 CBr3I tribromoiododmethane cbr3i  
726 CI4 tetraiodomethane ci4  
727 SiI4 silicon tetraiodide sii4  
728 C2HF3 Trifluoroethylene c2hf3  
729 C2HF3+ Trifluoroethylene cation c2hf3+  
730 CHClCCl2 Trichloroethylene chclccl2  
731 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
732 HSO3F Fluorosulfonic acid hso3f  
733 CHClCCHCl 1,3-dichloroallene chclcchcl  
734 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
735 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
736 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
737 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
738 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
739 NH3BCl3 Amminetrichloroboron nh3bcl3  
740 C3H5ClO Oxirane, (chloromethyl)- c106898  
741 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
742 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
743 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
744 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
745 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
746 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
747 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
748 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
749 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
750 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
751 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
752 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
753 C4H9F 1-fluorobutane butaf1  
754 CH3CHFCH2CH3 2-fluorobutane butaf2  
755 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
756 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
757 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
758 XeF4 Xenon tetrafluoride xef4  
759 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
760 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
761 C6H4 Benzyne benzyne  
762 C6H5 phenyl phenyl  
763 C6H6 2,4-Hexadiyne hexadiyne  
764 C6H6 3,4-Dimethylenecyclobutene cb34m  
765 C6H6+ Benzene cation c6h6+  
766 C6H8 (E)-hexa-1,3,5-triene c821078  
767 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
768 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
769 C6H8 1,3-Cyclohexadiene cyhexadiene13  
770 C6H8 1,4-Cyclohexadiene cyhexadiene14  
771 C6H8 3-Methylenecyclopentene c930267  
772 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
773 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
774 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
775 C6H10 1,3-Hexadiene, (E)- hexdi13e  
776 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
777 C6H10 1,4-Hexadiene, (E)- hexdi14t  
778 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
779 C6H10 1-Butyne, 3,3-dimethyl- c917920  
780 C6H10 1-Hexyne hexyne1  
781 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
782 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
783 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
784 C6H10 2-Hexyne c764352  
785 C6H10 cyclohexene cyclohexene  
786 C6H10 Cyclopentene, 1-methyl- c693890  
787 C6H10 Cyclopentene, 3-methyl- c1120623  
788 C6H10 Cyclopentene, 4-methyl- c1759815  
789 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
790 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
791 C6H12 (E)-3-methylpent-2-ene c616126  
792 C6H12 (Z)-3-methylpent-2-ene c922623  
793 C6H12 2,3-dimethyl-but-2-ene tmeet  
794 C6H12 3-methylenepentane c760214  
795 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
796 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
797 C6H12 Cyclohexane cyclohexane  
798 C6H12 Cyclopentane, methyl- c96377  
799 C6H12 Ethylcyclobutane c4806615  
800 C6H14 Butane, 2,2-dimethyl- buta22  
801 C6H14 Butane, 2,3-dimethyl- buta23  
802 C6H14 Hexane hexane  
803 C6H14 Pentane, 2-methyl- penta2  
804 C6H14 Pentane, 3-methyl- penta3  
805 C4N2 2-Butynedinitrile c4n2  
806 C2H2N4 sym-tetrazine ttz  
807 C3H3N3 1,3,5-Triazine triazine135  
808 CH3N5 5-Aminotetrazole c4418615  
809 C4H4N2 1,3-Diazine diazine13  
810 C4H4N2 Pyrazine pyrazine  
811 C4H4N2 Pyridazine pyridazine  
812 C4H4N2 Succinonitrile c110612  
813 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
814 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
815 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
816 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
817 C5H5N E-2,4-pentadienenitrile bdcn  
818 C5H5N Pyridine pyridine  
819 B3N3H6 borazine borazine  
820 C6H6 Fulvene fulvene  
821 C4H6N2 1H-Imidazole, 2-methyl- c693981  
822 C5H7N (E)-2-Pentenenitrile c26294984  
823 C5H7N (E)-3-Pentenenitrile c16529661  
824 C5H7N (Z)-2-Pentenenitrile c25899507  
825 C5H7N 1H-Pyrrole, 1-methyl- c96548  
826 C5H7N Cyclobutanecarbonitrile c4426113  
827 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
828 C5H9N Butanenitrile, 2-methyl- c18936179  
829 C5H9N Pentanenitrile c110598  
830 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
831 C6H10 Bicyclo[3.1.0]hexane c285585  
832 C5H11N Cyclopentanamine cypentam  
833 C5H11N Piperidine piper  
834 C4H12N2 1,2-Butanediamine c4426486  
835 C4H12N2 2-Methyl-1,2-propanediamine c811938  
836 Li2CO3 Lithium Carbonate li2co3  
837 C2O4-- oxalate anion c2o4  
838 C2H3NO3 Oxamic acid oxamic  
839 C4H4O2 2(5H)-Furanone furanone  
840 C4H4O2 2-Oxetanone, 4-methylene- c674828  
841 C2H4N2O2 Oxalamide oxalamide  
842 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
843 C3H4S3 1,3-Dithiolane-2-thione c822388  
844 C4H5NO 3-Methylisoxazole isox3m  
845 C4H5NO Isoxazole, 5-methyl- c5765446  
846 C4H5NS 4-Methylthiazole c693958  
847 C5H6S Thiophene, 2-methyl- c554143  
848 C5H6S Thiophene, 3-methyl- c616444  
849 C4H6O2 2,3-Butanedione c431038  
850 C4H6O2 2-Propenoic acid, methyl ester c96333  
851 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
852 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
853 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
854 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
855 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
856 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
857 C4H6OS Vinyl sulfoxide c1115157  
858 CH6N4S Carbonothioic dihydrazide thiacarb  
859 C2H6N2O2 (E)-Azodioxymethane c37765154  
860 C2H6N2O2 Dimethylnitroamine c4164287  
861 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
862 C2H6O3S Sulfurous acid, dimethyl ester c616422  
863 C4H7NO 2-Pyrrolidinone c616455  
864 C4H7NO Methacrylamide c79390  
865 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
866 HCONH2CN2H4 formamide aminomethanimine dimer d13  
867 CH3CH(CH3)ONO Isopropyl nitrite c541424  
868 CH3CH(NH2)COOH Alanine alanine  
869 CH3NHCH2COOH Sarcosine sarcosine  
870 NH2CH2CH2COOH β–alanine betaalanine  
871 NH2COOC2H5 Urethane urethane  
872 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
873 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
874 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
875 NH2CONHC2H5 Urea, ethyl- c625525  
876 C4H8O2 1,3-Dioxane dioxan13  
877 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
878 C4H8O2 1,4-Dioxane dioxan14  
879 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
880 C4H8OS s-Ethyl thioacetate c625605  
881 C3H8O3 1,2,3-Propanetriol glycerin  
882 C3H8O2S (Methylsulfonyl)ethane c594434  
883 C4H9NO Butanamide c541355  
884 C4H9NO Propanamide, 2-methyl- c563837  
885 C5H10O 2-Butanone, 3-methyl- c563804  
886 C5H10O 2H-Pyran, tetrahydro- c142687  
887 C5H10O 2-Pentanone mpk  
888 C5H10O Cyclopentanol c96413  
889 C5H10O Oxetane, 3,3-dimethyl- c6921353  
890 C5H10O Pentanal pal  
891 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
892 C5H10S 3-Ethylthio-1-propene c5296628  
893 C5H10S Cyclopentanethiol c1679078  
894 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
895 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
896 C4H10O2 1,1-Dimethoxyethane c534156  
897 C4H10O2 1,3-Butanediol budiol13  
898 C4H10O2 1,4-Butanediol budiol14  
899 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
900 C4H10OS Diethyl sulfoxide c70291  
901 C4H10S2 1,4-Butanedithiol budisl14  
902 C4H11NO Diethylhydroxylamine c3710847  
903 C5H12O 1-Butanol, 2-methyl- c137326  
904 C5H12O 1-Butanol, 3-methyl- c123513  
905 C5H12O 1-Pentanol pentanol1  
906 C5H12O 2-Butanol, 3-methyl- c598754  
907 C5H12O 2-Pentanol peol2  
908 C5H12O 3-Pentanol pentan3ol  
909 C5H12O Butane, 1-methoxy- meobu  
910 C5H12O Propane, 1-ethoxy- proet  
911 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
912 C5H12S 1-Butanethiol, 2-methyl- c1878188  
913 C5H12S 1-Butanethiol, 3-methyl- c541311  
914 C5H12S 1-Pentanethiol c110667  
915 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
916 C5H12S 2-Butanethiol, 2-methyl- c1679090  
917 C5H12S 2-Butanethiol, 3-methyl- c2084186  
918 C5H12S Butane, 1-(methylthio)- c628295  
919 C5H12S Ethyl propyl sulfide c4110503  
920 C5H12S Propane, 2-(ethylthio)- c5145993  
921 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
922 CF3CN Acetonitrile, trifluoro- cf3cn  
923 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
924 B2F4 Diboron tetrafluoride b2f4  
925 C2F4 Tetrafluoroethylene c2f4  
926 C2F4+ Tetrafluoroethylene cation c2f4+  
927 C2FCl3 fluorotrichloroethene c2fcl3  
928 C2Cl4 Tetrachloroethylene c2cl4  
929 AsF5 Arsenic pentafluoride asf5  
930 PCl5 Phosphorus pentachloride pcl5  
931 SbCl5 Antimony pentachloride sbcl5  
932 BrF5 bromine pentafluoride brf5  
933 ClF5 chlorinepentafluoride clf5  
934 IF5 pentafluoroiodine if5  
935 CF3CHO trifluoroacetaldehyde cf3cho  
936 CCl3CHO trichloroacetaldehyde ccl3cho  
937 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
938 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
939 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
940 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
941 C4H8Cl2 1,4-Dichlorobutane c110565  
942 C4H8Cl2 Butane, 1,2-dichloro- c616217  
943 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
944 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
945 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
946 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
947 C5H11Cl Pentane, 1-chloro- pencl1  
948 C6H5CH2 benzyl radical benzyl  
949 C6H5CH3 toluene toluene  
950 C7H8 cycloheptatriene cht  
951 C7H8 Norbornadiene norbor  
952 C7H8 Quadricyclane qucy  
953 C7H12 Norbornane nor  
954 C7H16 2-methylhexane 2mhex  
955 C7H16 3-methylhexane hex3m  
956 C7H16 heptane heptane  
957 C6H7N 2-Methylpyridine mp  
958 C6H5NH2 aniline aniline  
959 C6H13N 2-Methylpiperidine pip2m  
960 C6H13N cyclohexanamine cham  
961 N2O5 Dinitrogen pentoxide n2o5  
962 C4H2O3 Maleic Anhydride malan  
963 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
964 C6H5O phenoxy radical phenoxy  
965 C5H5NO 2(1H)-Pyridinone c72762006  
966 C5H5NO 2(3H)-Pyridinone c9000048  
967 C5H5NO 2(5H)-Pyridinone c9000037  
968 C5H5NO 2-Pyridinol c109104  
969 C5H5NO 3(2H)-Pyridinone c9000004  
970 C5H5NO 3(4H)-Pyridinone c9000026  
971 C5H5NO 3(6H)-Pyridinone c9000015  
972 C5H5NO 3-Pyridinol c109002  
973 C5H5NO 4(1H)-Pryidinone c9000060  
974 C5H5NO 4(3H)-Pryidinone c9000059  
975 C5H5NO 4-Pyridinol c626642  
976 C6H5OH phenol phenol  
977 C6H6O 2,4-Cyclohexadienone c24599573  
978 C6H5SH Benzenethiol phsh  
979 C4H8O2S Sulfolane sulfolane  
980 CH(C2H3)3 trivinyl methane tvm  
981 C6H10O cyclohexanone chexo  
982 C6H12O hexanal c6h12o  
983 CF3COCl trifluoroacetyl chloride cf3cocl  
984 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
985 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
986 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
987 CCl3CHCl2 pentachloroethane ccl3chcl2  
988 C6H5F Fluorobenzene bzf  
989 C6H5Cl chlorobenzene bzcl  
990 C6H5Br bromobenzene bzbr  
991 C6H5CCH phenylacetylene phac  
992 C6H5CHCH2 Styrene styrene  
993 C8H8 cyclooctatetraene cot  
994 C6H5CH2CH3 Ethylbenzene etbz  
995 CH3C6H4CH3 meta-xylene mxylene  
996 CH3C6H4CH3 paraxylene pxylene  
997 C8H18 Octane c8h18  
998 C6H5CN phenyl cyanide phcn  
999 C4O4-- squarate dianion c4o4--  
1000 S8 Octasulfur s8  
1001 C6H4O2 parabenzoquinone pbq  
1002 C4H4N2O2 Uracil uracil  
1003 C6H5OCH3 Anisole anisole  
1004 C6H12O2 Methyl pivalate c598981  
1005 C6H12O2 Hexanoic acid hexa  
1006 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1007 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1008 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1009 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1010 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1011 C2F6 hexafluoroethane c2f6  
1012 IF7 Iodine heptafluoride if7  
1013 C6H4F2 metadifluorobenzene mdfb  
1014 C6H4F2 orthodifluorobenzene odfb  
1015 C8H7N Indole indole  
1016 C6H5NO2 Nitrobenzene c6h5no2  
1017 C6H5COOH benzoic acid benzo  
1018 C10H16 adamantane adamantane  
1019 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1020 C3F8 perfluoropropane c3f8  
1021 Fe(CO)5 Iron pentacarbonyl ipc  
1022 Fe(C5H5)2 ferrocene fecp2  
1023 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1024 C12H8 Acenaphthylene acenaph  
1025 C12H10 biphenyl biphenyl  
1026 C6F6 hexafluorobenzene c6f6  
1027 C14H10 Anthracene anth  
1028 C14H10 Phenanthrene phenanthrene  
1029 C12H10N2 azobenzene azobenzene  
1030 C18H12 Tetracene tetracene