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List of which calculations are completed at B2PLYP=FULLultrafine /STO-3G

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 H3+ hydrogen trimer cation 1A1'D3h
7 He+ Helium atom cation 2SKh
8 HeH+ Helium hydride cation 1ΣC∞v
9 Li- Lithium atom anion 1SKh
10 LiH+ lithium hydride cation 2ΣC∞v
11 KH Potassium hydride 1ΣC∞v
12 MgH magnesium monohydride 2ΣC∞v
13 ZnH+ Zinc, protonated   
14 BeH2+ Beryllium dihydride cation   
15 MgH2 magnesium dihydride 1ΣgD∞h
16 Al- Aluminum atom anion 3PKh
17 Al+ Aluminum atom cation 1SKh
18 Ga Gallium atom 2P 
19 Ga- Gallium atom anion 3POh
20 Ga+ Gallium atom cation 1S 
21 BH Boron monohydride 1ΣC∞v
22 BH Boron monohydride 3ΠC∞v
23 ScH+ Scandium monohydride cation 2ΣC∞v
24 GaH Gallium monohydride 1ΣC∞v
25 GaH+ Gallium monohydride cation 2ΣC∞v
26 BH3+ boron trihydride cation 2E'D3h
27 BH3+ boron trihydride cation 2B2C2v
28 BH3+ boron trihydride cation  C2v
29 AlH3 aluminum trihydride 1A1'D3h
30 AlH3- aluminum trihydride anion  C3v
31 ScH3 Scandium trihydride 1A1'D3h
32 ScH3 Scandium trihydride 1A1C3v
33 BH4 borohydride 2B2C2v
34 BH4- borohydride anion 1A1Td
35 C Carbon atom 3P0Kh
36 Si- Silicon atom anion 4SKh
37 Ge Germanium atom 3PKh
38 Ge- Germanium anion 4SKh
39 Ge+ Germanium cation 2PKh
40 Sn+ Tin cation   
41 CH Methylidyne 2Π1/2C∞v
42 SiH Silylidyne 2ΠC∞v
43 SiH+ silicon monohydride cation 1ΣC∞v
44 GeH germylidene 2ΠC∞v
45 GeH+ Germaniun monohyrdide cation 1ΣC∞v
46 CH2 Methylene 3B1C2v
47 CH2 Methylene 3ΣGD∞h
48 CH2- methylene anion 2B1C2v
49 CH2+ methylene cation 2A1C2v
50 CH2+ methylene cation 2ΠD∞h
51 GeH2 germylene 1A1C2v
52 SiH3 Silyl radical 2A1C3v
53 SiH3+ Silyl cation 1A1'D3h
54 GeH3 Germyl radical 2A1C3v
55 GeH3+ germyl cation 1A1'D3h
56 CH4 Methane 1A1Td
57 CH4- Methane anion 2A1Td
58 CH4- Methane anion 2A1C3v
59 SiH2D2 silane-d2   
60 SiH4 Silane 1A1Td
61 SiH4+ Silane cation 2B1C2v
62 GeH4 Germane 1A1Td
63 SiH5+ Silane, protonated   
64 N Nitrogen atom 4SKh
65 V+ Vanadium atom cation 5DKh
66 As Arsenic atomic 4SKh
67 As- Arsenic anion 3PKh
68 As+ Arsenic cation 3PKh
69 NH Imidogen 1Δ+C∞v
70 PH phosphorus monohydride 3Σ-C∞v
71 AsH Arsenic monohydride 3ΣC∞v
72 NH2 Amino radical 2B1C2v
73 NH2+ Amino cation 3B1C2v
74 NH2+ Amino cation 1A1C2v
75 NH3 Ammonia 1A1C3v
76 NH3- Ammonia anion 2A1C3v
77 PH3 Phosphine 1A1C3v
78 PH3+ Phosphine cation 2A1C3v
79 AsH3 Arsine 1A1C3v
80 AsH3+ Arsine cation 2A1C3v
81 AsH4+ Arsonium   
82 NH4 Ammonium radical   
83 NH4+ ammonium cation 1A1Td
84 PH4 Phosphoranyl radical   
85 O Oxygen atom 3SKh
86 S Sulfur atom 3PKh
87 S Sulfur atom   
88 S- Sulfur atom anion 2PKh
89 S+ Sulfur atom cation 4SKh
90 Se Selenium atom 3PKh
91 Se- Selenium atom anion 2PKh
92 Se+ Selenium atom cation 4SKh
93 OH Hydroxyl radical 2ΠC∞v
94 OH- hydroxide anion 1ΣC∞v
95 OH+ hydoxyl cation 3ΣC∞v
96 HS- mercapto anion 1ΣC∞v
97 HS+ sulfur monohydride cation 3ΣC∞v
98 CrH Chromium hydride 6ΣC∞v
99 CrH+ Chromium hydride cation 5ΣC∞v
100 HSe Selenium monohydride 2ΠC∞v
101 HSe- selenium monohydride anion 1ΣC∞v
102 HSe+ selenium monohydride cation 3ΣC∞v
103 H2O Water 1A1C2v
104 H2O- water anion 2A1C2v
105 H2O- water anion 2A'Cs
106 H2O+ water cation 2B1C2v
107 HDO Water-d1 1A1C2v
108 H2S Hydrogen sulfide 1A1C2v
109 H2S+ Hydrogen sulfide cation 2B1C2v
110 H2Se Hydrogen selenide 1A1C2v
111 H2Se+ Hydrogen selenide cation 2B1C2v
112 H3O+ hydronium cation 1A1C3v
113 H3S+ Sulfonium cation 1A1C3v
114 H3Se+ Hydrogen Selenide, protonated 1A1C3v
115 F Fluorine atom 2PKh
116 F- Fluorine atom anion 1SKh
117 F+ Fluorine atom cation 3SKh
118 F+ Fluorine atom cation 1DKh
119 Cl Chlorine atom 2PKh
120 Cl- Chlorine atom anion 1SKh
121 Cl+ Chlorine atom cation 3PKh
122 Cl+ Chlorine atom cation 1DKh
123 Br Bromine atom 2PKh
124 Br- Bromine atom anion 1SKh
125 Br+ Bromine atom cation 3PKh
126 HF Hydrogen fluoride 1ΣC∞v
127 HF- hydrogen fluoride anion 2ΣC∞v
128 HF+ hydrogen fluoride cation 2ΠC∞v
129 HCl Hydrogen chloride 1ΣC∞v
130 HCl- hydrogen chloride anion 2ΣC∞v
131 HCl+ hydrogen chloride cation 2ΠC∞v
132 HBr hydrogen bromide 1ΣC∞v
133 HBr- hydrogen bromide anion 2ΣC∞v
134 HBr+ hydrogen bromide cation 2ΠC∞v
135 H2Cl+ dihydrogen monochloride cation 1A1C2v
136 H2Br+ protonated hydrogen bromide 2A1C2v
137 Ne Neon atom 1SKh
138 Kr Krypton atom 1SKh
139 Kr+ Krypton cation 2PKh
140 HeLi+ Helium Lithium cation   
141 ArH+ Argon hydride cation 1ΣC∞v
142 KrH+ Protonated Krypton 1ΣC∞v
143 H2Ar H2 Ar dimer 1ΣC∞v
144 Ni Nickel atom 3FKh
145 NaLi lithium sodium 1ΣC∞v
146 Na2 Sodium diatomic 1ΣgD∞h
147 Na2- sodium diatomic anion 2ΣuD∞h
148 Na2+ sodium diatomic cation 2ΣgD∞h
149 NaK+ Sodium Potassium diatomic cation 1
150 BeMg Beryllium Magnesium 1ΣC∞v
151 LiAl Lithium Aluminum   
152 NaAl Sodium aluminum 1ΣC∞v
153 B2+ Boron diatomic cation 2ΠD∞h
154 BAl Boron Aluminum 3ΣC∞v
155 BGa Boron Gallium 3ΣC∞v
156 AlGa Aluminum Gallium 3ΣC∞v
157 AlGa Aluminum Gallium 1ΣC∞v
158 HBBH Diborane(2) 3ΣGD∞h
159 B2H4 Diborane(4) D2d 1A1D2d
160 HBHHBH Diborane(4) C2V 1A1C2v
161 B2H6 Diborane 1AgD2h
162 B2H6+ Diborane cation   
163 CaC Calcium monocarbide   
164 BSi Boron silicide 4ΣC∞v
165 BSi Boron silicide 2ΣC∞v
166 GeC Germanium monocarbide 1ΣC∞v
167 SiGe Silicon Germanium   
168 SiGe Silicon Germanium   
169 C2H Ethynyl radical 2ΣC∞v
170 C2H- Ethynyl anion 1ΣC∞v
171 C2H2+ acetylene cation 2ΠuD∞h
172 C2H2+ acetylene cation   
173 H2CC- vinylidene anion   
174 HCCH- acetylene anion   
175 HCCH- acetylene anion   
176 Si2H2 disilyne   
177 Si2H2 disilyne   
178 Si2H2 disilyne   
179 CH3Li methyl lithium 1A1C3v
180 CH2BH methyleneborane 1A1C2v
181 C2H3 vinyl 2A'Cs
182 C2H3- vinyl anion 1A'Cs
183 C2H3+ vinyl cation 1A1C2V bridging H
184 C2H3+ vinyl cation 1A1C2V HCCH2
185 C2H4+ Ethylene cation 2B3uD2h
186 C2H4+ Ethylene cation 2B3D2
187 Si2H4 Disilene   
188 Si2H4 Disilene   
189 Si2H4 Disilene   
190 CH3BH2 methylborane 1A'Cs
191 C2H5 Ethyl radical 2A'Cs
192 C2H6 Ethane 1A1gD3d
193 C2H6+ ethane cation 2BgC2h
194 C2H6+ ethane cation 2A1gD3d
195 Si2H6 disilane 1EuD3d
196 LiN Lithium Nitride 3ΣC∞v
197 LiP Lithium monophosphide   
198 LiP Lithium monophosphide   
199 MgN Magnesium Nitride   
200 MgN Magnesium Nitride   
201 BP Boron monophosphide 3ΠC∞v
202 BP Boron monophosphide 1ΣC∞v
203 GaP Gallium monophosphide 3ΣC∞v
204 GaP Gallium monophosphide 1ΣC∞v
205 GaAs Gallium arsenide 3Π 
206 GaAs Gallium arsenide 1Σ 
207 CN Cyano radical 2ΣC∞v
208 SiP Silicon monophosphide 2ΠC∞v
209 N2 Nitrogen diatomic 1ΣgD∞h
210 N2 Nitrogen diatomic   
211 N2- nitrogen diatomic anion 2ΠgD∞h
212 PN Phosphorus mononitride 1ΣC∞v
213 HCN Hydrogen cyanide 1ΣC∞v
214 HCN+ hydrogen cyanide cation 2ΠC∞v
215 HNC+ hydrogen isocyanide cation   
216 HCP+ Phosphaethyne cation   
217 NNH+ Dinitrogen monohydride cation 1ΣC∞v
218 LiNH2 lithium amide   
219 HBNH Boranimine 1ΣC∞v
220 H2NN Isodiazene   
221 N2H2+ trans-diazene cation 2AGC2h
222 N2H2+ trans-diazene cation   
223 CH2NH Methanimine 1A'Cs
224 CH2NH+ Methanimine cation   
225 CHNH2 aminomethylene   
226 CHNH2+ Aminocarbene cation   
227 BH2NH2 Boranamine   
228 CH2NH2+ methyleneamine cation 1A1C2v
229 N2H4 Hydrazine 1AC2
230 CH3NH2 methyl amine 1A'Cs
231 SiH3NH2 Silane, amino   
232 N2H5+ protonated hydrazine 1A'Cs
233 BH3PH3 borane phosphine   
234 BH3NH3 borane ammonia 1A1C3v
235 CH3NH3 methyl ammonium radical 2A1C3v
236 CH3PH3+ methyl phosphine, protonated 1A1C3v
237 N2H7+ ammonia ammonium dimer   
238 LiSe Lithium monoselenide   
239 CaO Calcium monoxide 1ΣC∞v
240 MgS+ magnesium sulfide cation 2ΠC∞v
241 CaS Calcium sulfide 1ΣC∞v
242 BO boron monoxide 2ΣC∞v
243 GaO Gallium monoxide 2ΣC∞v
244 GaS Gallium monosulfide   
245 CO Carbon monoxide 1ΣC∞v
246 CO- carbon monoxide anion 2ΠC∞v
247 CO+ carbon monoxide cation 2ΣC∞v
248 SiO Silicon monoxide 1ΣC∞v
249 SiS silicon monosulfide 1ΣC∞v
250 CSe Carbon monoselenide 1ΣC∞v
251 GeO Germanium monoxide 1ΣC∞v
252 GeO+ Germanium monoxide cation 2ΣC∞v
253 GeS Germanium monosulfide 1ΣC∞v
254 SiSe Silicon Monoselenide   
255 SiSe+ Silicon Monoselenide cation   
256 GeSe Germanium monoselenide   
257 NO Nitric oxide 2ΠC∞v
258 NO- nitric oxide anion 3ΣC∞v
259 NO+ nitric oxide cation 1ΣC∞v
260 NS Mononitrogen monosulfide 2ΠC∞v
261 PO Phosphorus monoxide 2ΠC∞v
262 PS phosphorus sulfide 2ΣC∞v
263 NSe Nitrogen monoselenide 2ΠC∞v
264 AsS Arsenic monosulfide 2ΠC∞v
265 PSe Phosphorus monoselenide 2ΠC∞v
266 AsSe Arsenic monoselenide 2ΠC∞v
267 O2- oxygen diatomic anion 2ΠD∞h
268 SO Sulfur monoxide 3ΣC∞v
269 SO Sulfur monoxide 1ΣC∞v
270 SO+ sulfur monoxide cation 2ΠC∞v
271 S2 Sulfur diatomic 3ΣgD∞h
272 SeO Selenium monoxide 3ΣC∞v
273 Se2 Selenium diatomic 3ΣgD∞h
274 LiOH lithium hydroxide 1ΣC∞v
275 KOH Potassium hydroxide 1ΣC∞v
276 KOH Potassium hydroxide   
277 BeOH beryllium monohydroxide 2A'Cs
278 HBO Boron hydride oxide 1ΣC∞v
279 HBS hydrogen boron sulfide 1ΣC∞v
280 COH Hydroxymethylidyne   
281 COH+ Carbon Monoxide, protonated 1ΣC∞v
282 HCO Formyl radical 2A'Cs
283 HCO- formyl anion 1A'Cs
284 HCO+ Formyl cation 1ΣC∞v
285 HNO Nitrosyl hydride 1A'Cs
286 HNO+ Nitrosyl hydride cation 2A'Cs
287 NOH Hydroxyimidogen 3A"Cs
288 NOH+ O-protonated nitric oxide 2A'Cs
289 HO2+ Hydroperoxy cation 3A"Cs
290 HSO+ Sulfur Monoxide, S-protonated   
291 SOH Sulfur Hydroxide   
292 SOH+ Sulfur Monoxide, protonated   
293 H2CO- formaldehyde anion 2A'Cs
294 H2CO- formaldehyde anion   
295 H2CO+ formaldehyde cation 2B2C2v
296 H2CS Thioformaldehyde 1A1C2v
297 H2CS- thioformaldehyde anion   
298 H2CS- thioformaldehyde anion   
299 H2CS+ thioformaldehyde cation 2B2C2v
300 H2CSe Selenoformaldehyde   
301 H2NO nitroxide 2B1C2v
302 H2NO nitroxide 2A'Cs
303 H2O2 Hydrogen peroxide 1AC2
304 H2OO water oxide   
305 HOSH hydrogen thioperoxide   
306 H2S2 Disulfane 1AC2
307 H2S2+ hydrogen disulfide cation 2BgC2h
308 H2Se2 hydrogen diselenide   
309 CH2OH+ hydroxymethyl cation 1A'Cs
310 CH3O- methoxy anion 1A1C3v
311 CH3O+ Methoxy cation 3A1C3v
312 H2CSH+ Thioformaldehyde, protonated 1A'Cs
313 NH2OH hydroxylamine 1A'Cs
314 NH2OH+ Hydroxylamine cation   
315 NH2SH Thiohydroxylamine   
316 NH2SH Thiohydroxylamine   
317 NH3S sulfidoazane   
318 CH3OH Methyl alcohol 1A'Cs
319 CH3OH+ Methyl alcohol cation 2A"Cs
320 CH3SH Methanethiol 1A'Cs
321 CH3SH+ Methanethiol cation 2A"Cs
322 SiH3OH silanol   
323 NH2OH2+ protonated hydroxylamine   
324 NH3OH+ N-protonated hydroxylamine   
325 H2OH2O water dimer 1A'Cs
326 CH3SH2+ protonated methylsulfide 1A'Cs
327 H5O2+ Dihydroxonium ion 1AC2
328 LiF lithium fluoride 1ΣC∞v
329 LiCl lithium chloride 1ΣC∞v
330 LiCl+ lithium chloride cation 2ΠC∞v
331 NaF+ sodium fluoride cation 2ΣC∞v
332 LiBr Lithium Bromide 1ΣC∞v
333 LiF+ lithium fluoride cation 2ΠC∞v
334 TiCl Titanium Monochloride 4ΣC∞v
335 ZnF Zinc monofluoride 2ΣC∞v
336 CaBr Calcium monobromide   
337 BF Boron monofluoride 1ΣC∞v
338 AlF Aluminum monofluoride 1Σ+C∞v
339 GaF Gallium monofluoride 1ΣC∞v
340 GaF+ Gallium monofluoride cation 2ΣC∞v
341 AlBr Aluminum monobromide   
342 GaCl Gallium monochloride 1ΣGC∞v
343 GaCl+ Gallium monochloride cation 2ΣC∞v
344 GaBr Gallium monobromide   
345 CF Fluoromethylidyne 2ΠC∞v
346 SiF silicon monofluoride 2ΠC∞v
347 SiF+ silicon monofluoride cation 1ΣC∞v
348 SiCl Clorosilylidyne 2ΠC∞v
349 CBr Carbon monobromide 2ΠC∞v
350 GeF Germanium monofluoride 2ΠC∞v
351 GeF+ Germanium monofluoride cation 1ΣC∞v
352 GeCl Germanium monochloride 2ΠC∞v
353 GeCl+ Germanium monochloride cation   
354 SiBr Silicon monobromide 2ΠC∞v
355 SiBr+ Silicon monobromide cation   
356 NCl nitrogen monochloride 3ΣC∞v
357 AsCl Arsenic monochloride 3ΣC∞v
358 PBr Phosphorus monobromide   
359 FO Oxygen monofluoride 2ΠC∞v
360 ClO Monochlorine monoxide 2ΠC∞v
361 ClO+ chlorine monoxide cation 3ΣC∞v
362 SF Monosulfur monofluoride 2ΠC∞v
363 SF+ sulfur monofluoride cation 3ΣC∞v
364 SCl sulfur monochloride 2ΠC∞v
365 SCl+ sulfur monochloride cation 3ΣgC∞v
366 BrO Bromine monoxide 2ΠC∞v
367 BrO+ Bromine monoxide cation   
368 SBr Sulfur monobromide radical   
369 SBr+ Sulfur monobromide cation   
370 IO Iodine monoxide   
371 SeBr Selenium monobromide   
372 BrCl Bromine monochloride 1ΣC∞v
373 F2 Fluorine diatomic 1ΣgD∞h
374 F2- flourine diatomic anion 2ΣuD∞h
375 F2+ flourine diatomic cation 2ΠgD∞h
376 ClF Chlorine monofluoride 1Σ+C∞v
377 ClF+ clorine monofluoride cation 2ΠC∞v
378 Cl2+ chlorine diatomic cation 2ΠgD∞h
379 BrF Bromine monofluoride 1ΣC∞v
380 Br2 Bromine diatomic 1ΣgD∞h
381 Br2- bromine diatomic anion 2ΣuD∞h
382 Br2+ bromine diatomic cation 2ΠgD∞h
383 HCF Fluoromethylene 1A'Cs
384 HCF Fluoromethylene 3A"Cs
385 HSiF fluorosilylene   
386 HSiCl Chlorosilylene   
387 HSiBr monobromosilylene   
388 HOF Hypofluorous acid 1A'Cs
389 HOCl hypochlorous acid 1A'Cs
390 HOCl+ hypochlorous acid cation   
391 F2H+ Fluorine, protonated 1A'Cs
392 ClFH+ Chlorine fluoride, F-protonated   
393 FClH+ Chlorine fluoride, Cl-protonated   
394 Cl2H+ Chlorine, protonated 1A'Cs
395 CH2Br bromomethyl radical   
396 CH2F fluoromethyl radical 2ACs
397 CH2F+ fluoromethyl cation   
398 CH2Cl+ chloromethyl cation   
399 CH2Cl chloromethyl radical 2A'Cs
400 CH2Cl chloromethyl radical 2B1C2v
401 NH2Cl chloramine 1A'Cs
402 CH3F+ methyl fluoride cation   
403 CH3F Methyl fluoride 1A1C3v
404 CH3Cl Methyl chloride 1A1C3v
405 CH3Cl+ Methyl chloride cation   
406 SiH3F monofluorosilane 1A1C3v
407 SiH3Cl chlorosilane 1A1C1
408 CH3Br methyl bromide 1A1C3v
409 GeH3F monofluorogermane   
410 GeH3Cl monochlorogermane   
411 SiH3Br bromosilane 1A1C3v
412 NH3Cl+ protonated monochloroammonia   
413 CH3ClH+ methyl chloride, protonated   
414 NH4Cl Ammonium chloride   
415 LiNe+ Lithium Neon cation   
416 Ar2 Argon diatomic 1SgD∞h
417 Ar2+ Argon diatomic cation 2ΣuD∞h
418 C3 carbon trimer 1ΣgD∞h
419 C3 carbon trimer 1A1C2v
420 SiC2 Silicon dicarbide   
421 C3H4 cyclopropene 1A1C2v
422 CH2CCH2 allene 1A1D2d
423 CH3CCH propyne 1A'C3v
424 CH2CHCH3 Propene 1A'Cs
425 C3H7 n-Propyl radical 2A"C1
426 C3H7+ cyclopropane, protonated   
427 CH3CHCH3 Isopropyl radical 2AC2
428 CH3CHCH3+ Isopropyl cation 1AC2
429 CH3CHCH3+ Isopropyl cation   
430 C3H8 Propane 1A1C2v
431 Si3H8 trisilane   
432 LiCN lithium cyanide 1ΣC*V LiCN
433 KCN Potassium cyanide 1ΣC∞v
434 KCN Potassium cyanide 1ΣC∞v
435 KCN Potassium cyanide 1A'Cs
436 ZnNC Zinc isocyanide 2ΣC∞v
437 AlCN Aluminum monocyanide   
438 AlNC Aluminum isocyanide   
439 CNN Diazocarbene   
440 N3 azide radical 2ΠgD∞h
441 N3+ azide cation 3ΣgD∞h
442 N3+ azide cation 3ΣC∞v
443 HCNN diazomethyl radical   
444 HN3 hydrogen azide 1A'Cs
445 HN3+ Hydrazoic acid cation   
446 HNCNH diiminomethane 1AC2
447 HNNNH+ 1,2-Triazadienium   
448 NH2NN+ hydrazoic acid, protonated   
449 CH3CN Acetonitrile 1A1C3v
450 CH3CN- acetonitrile anion 2EC3v
451 CH3CN- acetonitrile anion 2A'Cs
452 CHNCH2 2H-Azirine   
453 CHNHCH 1H-Azirine   
454 H2CCNH Ethenimine   
455 H2CNCH methyleneaminomethylene   
456 HCCNH2 Ethynamine   
457 HCNCH2+ 2H-Azirine cation   
458 HNCNH2+ diiminomethane, protonated 1A'Cs
459 NCNH3+ Cyanamide, protonated 1A1C3v
460 NH2CNH+ cyanamide, cn protonated   
461 NH3CN+ cyanamide, amine protonated   
462 C2H5NH+ Protonated Aziridine 1A1C2v
463 C2H6N+ aziridine, protonated 1A1C2v
464 CH3CH2NH2 Ethylamine   
465 CH3PHCH3 dimethylphosphine 1A'Cs
466 (CH3)2NH2+ dimethylammonium cation 1A1C2v
467 CH3CH2NH3+ ethylamine, protonated 1A'Cs
468 Li2O dilithium oxide 1ΣgD∞h
469 Na2O disodium monoxide 1ΣgLinear
470 Na2O disodium monoxide 1A1C2v
471 Na2S Sodium sulfide   
472 Na2S Sodium sulfide   
473 LiO2 Lithium dioxide   
474 NaO2 Sodium superoxide   
475 NCO isocyanato radical 2ΠC∞v
476 N2O Nitrous oxide 1ΣC∞v
477 N2O- Nitrous oxide anion 2A'Cs
478 OCS Carbonyl sulfide 1ΣC∞v
479 CS2 Carbon disulfide 1ΣgD∞h
480 GeO2 Germanium dioxide 1ΣgD∞h
481 OCSe Carbonyl selenide 1ΣC∞v
482 SCSe Carbon sulfide selenide   
483 NO2 Nitrogen dioxide 2A1C2v
484 NO2+ Nitrogen dioxide cation 1ΣGD∞h
485 NSO sulfinyl amidogen   
486 SNO Nitrogen oxide sulfide   
487 O3 Ozone 1A1Cs
488 SO2 Sulfur dioxide 1A1C2v
489 SSO Disulfur monoxide 1A'Cs
490 S3 Sulfur trimer 1A1C2v
491 S3 Sulfur trimer   
492 SeO2 Selenium dioxide 1A1C2v
493 SeO2+ Selenium dioxide cation 2A1C2v
494 HCCO ketenyl radical 2ΠC∞v
495 HCCO ketenyl radical 2A"Cs
496 HCNO fulminic acid 1ΣC∞v
497 HNCS Isothiocyanic acid   
498 HSCN thiocyanic acid 1A'Cs
499 HNNO+ Nitrous oxide, N-protonated 1A'Cs
500 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
501 O3H+ protonated ozone 1A'Cs
502 O3H+ protonated ozone   
503 SO2H+ protonated sulfur dioxide 1A'Cs
504 C2H2O Oxirene 1A1C2v
505 CH2CO Ketene 1A1C2v
506 CH2CS Thioketene   
507 Be(OH)2 Beryllium hydroxide   
508 Be(OH)2 Beryllium hydroxide   
509 Be(OH)2 Beryllium hydroxide   
510 NH2NO Nitrosamide 1AC1
511 NH2NO Nitrosamide   
512 H2COO Dioxymethyl radical 2A'Cs
513 H2COO+ dioxymethyl cation 2A'Cs
514 HCOOH Formic acid 1A'Cs
515 HCOOH Formic acid   
516 CH2BOH hydroxy(methylene)borane 1A'Cs
517 BH3CO Borane carbonyl 1A1C3v
518 CH3BO Borane, methyloxo- 1A1C3v
519 CH2COH+ ketene, protonated   
520 CH2NOH formaldoxime 1A'Cs
521 CH3NO nitrosomethane 1A'Cs
522 CHONH2 formamide 1A'Planar
523 CNOH3 1,2-oxaziridine 1AC1
524 CHSNH2 thioformamide   
525 NHCHSH Methanimidothioic acid   
526 C2H4O Ethylene oxide 1A1C2v
527 C2H4O+ ethylene oxide cation   
528 CH3CHO Acetaldehyde 1A'Cs
529 CH3CHO+ acetaldehyde cation   
530 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
531 C2H4S Thiirane 1A1C2v
532 CH2CHSH Ethenethiol   
533 CH3CHS Thioacetaldehyde 1A'C1
534 NH2CHOH+ Formamide, O-protonated   
535 CH3SSH Hydrogen methyl disulfide   
536 HSCH2SH Methanedithiol   
537 C2H4OH+ ethylene oxide, protonated 1A'Cs
538 CH3CHOH 1-hydroxy-ethyl radical 2AC1
539 NH2CH2OH aminomethanol   
540 CH3CH2SH ethanethiol 1A'Cs
541 CH3CH2SH ethanethiol 1AC1
542 CH3SCH3 Dimethyl sulfide 1A1C2v
543 CH3SCH3+ dimethyl sulfide cation   
544 CH3SeCH3 dimethylselenide 1A1C2v
545 CuF2 Copper difluoride 2ΠgD∞h
546 CNF iso cyanogen fluoride 1ΣC∞v
547 BrCN Cyanogen bromide 1ΣC∞v
548 FBO Boron monofluoride monoxide   
549 BeBr2 Beryllium bromide   
550 CaBr2 Calcium dibromide   
551 BF2 Boron difluoride radical 2A1C2v
552 FNO Nitrosyl fluoride 1A'Cs
553 ClNO Nitrosyl chloride 1A'Cs
554 FNS Thionitrosyl fluoride 1A'Cs
555 FSN Thiazyl fluoride 1A'Cs
556 OPCl Phosphorus oxychloride   
557 INO Nitrosyl iodide 1A'Cs
558 CF2 Difluoromethylene 1A1D∞h
559 CFCl chlorofluoromethylene 1A'Cs
560 SiF2 Silicon difluoride 1A1C2v
561 SiF2+ Silicon difluoride cation 2A1C2v
562 GeCl2 Germanium dichloride 1A1C2v
563 CBr2 dibromomethylene 1A1C2v
564 CBr2 dibromomethylene 3B1C2v
565 FOO+ Fluorine dioxide cation   
566 OClO Chlorine dioxide 2B1D∞h
567 OClO- Chlorine dioxide anion 1A'Cs
568 ClSO Sulfur chloride oxide 2A"Cs
569 BrOO Bromine dioxide   
570 OBrO Bromine dioxide radical 2B1C2v
571 PF2 Phosphorus difluoride   
572 PF2+ Phosphorus difluoride cation   
573 FClO chlorosyl fluoride 1A'Cs
574 ClOF Chlorine hypofluorite 1A'Cs
575 SF2 sulfur difluoride 1A1C2v
576 SeF2 Selenium difluoride   
577 SeCl2 Selenium Dichloride   
578 SBr2 Sulfur dibromide   
579 SeBr2 Selenium dibromide   
580 Br3- tribromide anion   
581 SFCl Sulfur chloride fluoride   
582 HCCF Fluoroacetylene 1ΣC∞v
583 HCCBr bromoacetylene 1ΣC∞v
584 CHCl2 dichloromethyl radical 2B1C2v
585 CHCl2 dichloromethyl radical 2A'Cs
586 CHF2 difluoromethyl radical 2ACs
587 CHF2+ difluoromethyl cation   
588 CHFCl Chlorofluoromethyl radical   
589 CHFCl+ Chlorofluoromethyl cation   
590 CHCl2+ dichloromethyl cation   
591 CHBr2 dibromomethyl radical   
592 NHF2 difluoramine   
593 NHCl2 dichloroamine   
594 CH2F2 Methane, difluoro- 1A1C2v
595 SiH2F2 difluorosilane   
596 CH2Cl2 Methylene chloride 1A1C2v
597 CH2BrF Methane, bromofluoro- 1A'Cs
598 CH2BrCl Methane, bromochloro- 1A'Cs
599 CH2Br2 dibromomethane 1A1C2v
600 CH2ClI chloroiodomethane   
601 SiH2Cl2 dichlorosilane 1A1C2v
602 CH3MgBr Methyl Magnesium Bromide   
603 CH2CHF Ethene, fluoro- 1A'Cs
604 C2H3I Vinyl iodide   
605 CH2FOH fluoromethanol   
606 CH2CH2Cl 2-chloroethyl radical 2A'Cs
607 CHClCH3 1-chloroethyl radical 2AC1
608 C2H5Br Ethyl bromide 1A'Cs
609 C4 Carbon tetramer 3ΣgD∞h
610 C4 Carbon tetramer   
611 C4H2+ diacetlyene cation 2ΠgD∞h
612 C4H4 Tetrahedrane   
613 C4H6 1-Methylcyclopropene 1AC1
614 CH2CHCH2CH3 1-Butene 1AC1
615 CH3CH2CH2CH3 Butane 1AgAnti
616 CH3CH2CH2CH3 Butane 1AGauche
617 C2N2 Cyanogen 1ΣgD∞h
618 As4 Arsenic tetramer 1A1Td
619 HCCCN+ Cyanoacetylene cation 2ΠC∞v
620 H2CNCN cyanamide, methylene   
621 HNCCNH Ethenediimine   
622 CH3N3 methyl azide 1A'Cs
623 NH2CCNH2 Diaminoacetylene 1AC2
624 NH2CH2CN Aminoacetonitrile 1A'Cs
625 CH3NHN2+ methyl azide, protonated 1AC1
626 C2H5CN ethyl cyanide 1A'Cs
627 H2NCHCHNH2 diaminoethylene   
628 H2NCHCHNH2 diaminoethylene   
629 CH7N3 triaminomethane   
630 C4H8 cyclobutane 1A1D2d
631 NH2CH2CH2CH3 1-Propanamine 1A'Cs
632 N(SiH3)3 trisilylamine   
633 (CH3)3NH+ protonated trimethyl amine   
634 C3H7NH3+ n-propylamine, protonated 1A'Cs
635 Li2O2 dilithium dioxide   
636 Na2O2 disodium dioxide   
637 K2O2 dipotassium dioxide   
638 C3O Tricarbon monoxide 1ΣC∞v
639 ONNO NO dimer 1Agtrans C2H
640 ONNO NO dimer 1A1cis C2V
641 ONNO NO dimer 1AC2
642 S2N2 Disulfur dinitride 1AGD2h
643 CS3-- Carbonotrithioate   
644 NO3- nitrate anion 1A1'D3h
645 SO3 Sulfur trioxide 1A1'D3h
646 SO3-- Sulfate dianion   
647 S4 Sulfur tetramer   
648 S4 Sulfur tetramer   
649 S4 Sulfur tetramer   
650 TeO3 Tellurium trioxide   
651 HNO3 Nitric acid 1A'Cs
652 NH2NO2 nitramide 1A'Cs
653 C3H2O Propadienal   
654 C3H2O Propadienal   
655 C2H2O2 Ethanedial 1AgC2h
656 C2H3NO Nitrosoethylene   
657 CH3NCO methylisocyante   
658 HOCH2CN cyanomethanol   
659 CH3NO2 Methane, nitro- 1A'Cs
660 H3AlO3 Aluminum hydroxide   
661 CH2CHCHO Acrolein 1A'Cs
662 CH2CHCHO Acrolein   
663 NH2CONH2 Urea 1A1C2v
664 NH2COOH2+ Carbamic acid, O-protonated 1AC1
665 NH3COOH+ protonated Carbamic acid 1A'Cs
666 CH2C(OH)NH2 1-amino vinyl alchohol   
667 CH3C(OH)=NH Ethaninidic acid   
668 CH3CHNOH Acetaldoxime 1A'CS cis
669 HCONHCH3 N-methylformamide 1A'CS cis
670 HCONHCH3 N-methylformamide 1A'CS trans
671 CH3CSNH2 Ethanethioamide   
672 CH5N2O+ urea, N-protonated 1A'Cs
673 H2NCOHNH2+ urea, protonated 1A'Cs
674 C3H5OH Cyclopropanol 1AC1
675 C3H6O Acetone enol 1A'Cs
676 C3H6O Oxetane 1A1C2v
677 C3H6O Oxetane 1A'Cs
678 CH3CH2CHO Propanal 1A'Cs
679 CH3COCH3 Acetone 3A"Cs
680 C2H6O2 1,2-Ethanediol 1AgC2h
681 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
682 CH3COHCH3+ acetone, protonated   
683 C3H7OH 1-Propanol   
684 C3H7SH 1-Propanethiol 1A'Cs
685 Li2F2 Lithium fluoride dimer   
686 FNO2 Nitryl fluoride 1A1C2v
687 FONO Nitrosyl hypofluorite 1A'CS cis
688 ClONO chlorine nitrite 1A'CS cis
689 CF2O Carbonic difluoride 1A1C2v
690 CF2O+ Carbonic difluoride cation   
691 BF3+ boron trifluoride cation   
692 BClF2 Chlorodifluoroborane   
693 BCl3 Borane, trichloro- 1A1'D3h
694 BCl3+ Boron Trichloride cation   
695 GaF3 Gallium trifluoride 1A1'D3h
696 GaCl3 Gallium trichloride 1A1'D3h
697 CF2Cl difluorochloromethyl radical   
698 SiF3 Silicon trifluoride radical 2A1C3v
699 SiF3+ Silicon trifluoride cation 1A1'D3h
700 CFCl2 dichlorofluoromethyl radical   
701 CBr3 tribromomethyl radical   
702 ClO2F Chloryl fluoride 1A'Cs
703 ClOOCl Dichlorine dioxide 1AC2
704 SSCl2 Thiothionyl chloride   
705 NF3 Nitrogen trifluoride 1A1C3v
706 NCl3 nitrogen trichloride 1A1C3v
707 AsCl3 Arsenous trichloride 1A1C3v
708 NBr3 Nitrogen Tribromide 1A1C3v
709 ClF3 Chlorine trifluoride 1A1'D3h
710 ClF3 Chlorine trifluoride 1A1C2v
711 HClO3 Chloric Acid 1A'Cs
712 HClO3 Chloric Acid 1AC1
713 CHF3 Methane, trifluoro- 1A1C3v
714 SiHF3 trifluorosilane   
715 CHBrF2 Methane, bromodifluoro- 1A'Cs
716 CHFClBr fluorochlorobromomethane 1AC1
717 CHBrCl2 Methane, bromodichloro- 1A'Cs
718 CHBr2F dibromofluoromethane   
719 NF3H+ protonated nitrogen trifluoride 1A1C3v
720 AsF3H+ Arsenic trifluoride, protonated   
721 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
722 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
723 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
724 C2H2Br2 1,1-dibromoethene   
725 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
726 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
727 C2H4F2 1,2-difluoroethane 1AgC2H anti
728 C2H4F2 1,2-difluoroethane 1AC2 gauche
729 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
730 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
731 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
732 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
733 CH2BrCH2Cl 1-bromo-2-chloroethane   
734 CH2BrCH2Cl 1-bromo-2-chloroethane   
735 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
736 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
737 CH2CHCH2F Allyl Fluoride   
738 CH2CHCH2F Allyl Fluoride   
739 CH3CHCHF trans-1-Fluoro-1-propene   
740 CH2FCH2OH 2-fluoroethanol   
741 CH2ClCH2OH 2-Chloroethanol 1A'Cs
742 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
743 CH2FCH2CH3 1-Fluoropropane 1A'Cs
744 CH2FCH2CH3 1-Fluoropropane   
745 CH3CHFCH3 2-Fluoropropane 1A'Cs
746 B5H9 pentaborane9   
747 C5H4 pentatetraene   
748 C5H6 Propellane 1A1D3h
749 C5H8 Bicyclo[1.1.1]pentane   
750 CH3CCCH2CH3 2-Pentyne   
751 C3H4N2 1H-Imidazole 1A'Cs
752 C3H4N2 1H-Pyrazole 1A'Cs
753 C3H4N2 2H-Imidazole 1A1C2v
754 C3H4N2 4H-Imidazole 1A'Cs
755 C4H5N Pyrrole 1A1C2v
756 C4H6N+ pyrrole, alpha-protonated 1A'Cs
757 C4H6N+ pyrrole, beta-protonated 1A'Cs
758 C4H6N+ pyrrole, protonated 1A1C2v
759 NH(C2H5)2 diethylamine 1A'Cs
760 C3O2 Carbon suboxide 1ΣGD∞h
761 B2O3 diboron trioxide   
762 B2O3 diboron trioxide   
763 MgCO3 Magnesium Carbonate 1A1C2v
764 BeCO3 Beryllium Carbonate 1A1C2v
765 CHOOCHO diformyl ether   
766 C3H3NO Isoxazole 1A'Cs
767 C3H3NS Thiazole   
768 CH3COCCH 3-butyn-2-one 1A'Cs
769 C4H4Se selenophene   
770 CH3OCH2CN Methoxyacetonitrile 1A'Cs
771 CH3OCH2CN Methoxyacetonitrile 1AC1
772 CH3SO2NH2 methanesulfonamide 1A'Cs
773 CH2CHSCHCH2 Divinyl sulfide   
774 HCOOC2H5 Ethyl formate 1A'Cs
775 C2H6O2S Dimethyl sulfone 1A1C2v
776 C4H8O Furan, tetrahydro- 1AC2
777 C4H8S Thiophene, tetrahydro- 1AC1
778 C4H10O Methyl propyl ether 1AC1
779 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
780 C4H9SH 1-Butanethiol   
781 CF3Cl Methane, chlorotrifluoro- 1A1C3v
782 CF2Cl2 difluorodichloromethane 1A1C2v
783 CF3Br Bromotrifluoromethane 1A1C3v
784 GeF4 Germanium tetrafluoride 1A1Td
785 CBrCl2F bromodichlorofluoromethane   
786 CBr2ClF dibromochlorofluoromethane   
787 CBr2Cl2 dibromodichloromethane 1A1C2v
788 CFBr3 fluorotribromomethane 1A1C3v
789 CBr3Cl tribromochloromethane 1A1C3v
790 CF2I2 difluorodiiodomethane   
791 CBr4 Carbon tetrabromide 1A1Td
792 SiBr4 Silicon tetrabromide 1A1Td
793 GeBr4 Germanium tetrabromide   
794 SiI4 silicon tetraiodide   
795 ClOF3 Chlorine trifluoride oxide 1A'Cs
796 SF4 Sulfur tetrafluoride 1A1C2v
797 SeF4 Selenium tetrafluoride   
798 SCl4 Sulfur tetrachloride   
799 CH2ClCCCl 1,3-dichloropropyne   
800 CHClCCHCl 1,3-dichloroallene   
801 CHCl2CCH 3,3-dichloropropyne   
802 CHCl2CHO dichloroacetaldehyde 1AC1
803 CHCl2CHO dichloroacetaldehyde   
804 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
805 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
806 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
807 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
808 CH2FCH2CH2F 1,3-difluoropropane   
809 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
810 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
811 C2H2N2O Furazan   
812 NH3BF3 Amminetrifluoroboron 1A1C3v
813 C6H6 Prismane   
814 C6H6 1,2,4,5-Hexatetraene 1AgC2h
815 C6H6 Benzene 1A1gD6h
816 C6H6 Benzvalene 1A1C2v
817 C6H6 Dewar Benzene   
818 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
819 C6H6+ Benzene cation   
820 C6H6+ Benzene cation 2B1gD2h
821 C6H10 1,5-Hexadiene 1AgC2
822 C6H10 3-Hexyne 1A1C2v
823 C6H10 3-Hexyne 1AC2
824 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
825 C4H4N2 Succinonitrile 1AgC2h
826 C5H6N+ Pyridinium 1A1C2v
827 Li2CO3 Lithium Carbonate 1A1C2v
828 MgSO4 Magnesium Sulfate 1A1C2v
829 N2O4 Dinitrogen tetroxide 1AgD2d
830 C3H2O3 vinylene carbonate   
831 C2H2O4 Oxalic Acid 1AgC2h
832 C2H4N2S2 Ethanedithioamide 1AGC2h
833 C2H4O4 Formic acid dimer 1AGC2h
834 C5H6O 2H-Pyran   
835 C5H6O Pentadienal   
836 C4H6O2 γ–Butyrolactone 1AC1
837 CH6N4S Carbonothioic dihydrazide 1AC2
838 C3H6O3 1,3,5-Trioxane 1A1C1
839 C3H6S3 1,3,5-Trithiane 1A1C3v
840 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
841 C4H8O2 Ethyl acetate 1A'Cs
842 C5H10O 3-Pentanone 1A1C2v
843 C4F2 difluorobutadiyne   
844 ClCOClCO Oxalyl chloride 1AGC2h
845 C2ClF3 Ethene, chlorotrifluoro-   
846 CF2CCl2 difluorodichloroethylene 1A1C2v
847 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
848 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
849 C2Br4 tetrabromoethene   
850 SiF5- silicon pentafluoride anion   
851 SOF4 Sulfur tetrafluoride oxide 1A1C2v
852 PF5 Phosphorus pentafluoride 1A1'D3h
853 SF5+ pentafluoro sulfur cation 1A1'D3h
854 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
855 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
856 CH2ClCCl3 1,1,1,2-tetrachloroethane   
857 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
858 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
859 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
860 C4H3ClO Furan, 2-chloro 1A'Cs
861 C4H3ClO Furan,3-chloro 1A'Cs
862 C4H8O2 Butanoic acid 1AC1
863 C7H7 cycloheptatrienyl radical 2A2C2v
864 C7H7+ cycloheptatrienyl cation 1A1'D7h
865 C7H8 Quadricyclane   
866 CH(CN)3 tricyanomethane   
867 HN=C=C(CN)2 Dicyanoketenimine   
868 C5H4O2 furfural 1A'OCCO cis
869 C5H4O2 furfural 1A'OCCO trans
870 C7H10 Norbornene   
871 C6H12O Oxepane   
872 F2CCCF2 tetrafluoroallene   
873 CF3COO- trifluoro acetate anion 1A'Cs
874 CF3COF trifluoroacetyl fluoride 1A'Cs
875 PF6 Hexafluorophosphate neutral 2B2C2v
876 SF6 Sulfur Hexafluoride 1A1GOh
877 CF3CHF2 pentafluoroethane 1A'Cs
878 C8H16 cyclooctane   
879 S4N4 Tetrasulfur tetranitride   
880 C6H5CHO benzaldehyde 1A'Cs
881 C2Cl6 hexachloroethane 1A1gD3d
882 C6H4F2 1,4-difluorobenzene 1AgD2h
883 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
884 C6H4Cl2 1,4-dichlorobenzene   
885 C6H5NO nitrosobenzene 1A'Cs
886 C9H20 Nonane 1A1C2v
887 C3F6 hexafluoropropene   
888 C8H18O 1-Octanol   
889 C10H8 naphthalene 1AgD2h
890 C10H10 bullvalene   
891 B12H12-- Dodecahydrododecaborate(2-)   
892 C12H8 biphenylene 1AgD2h
893 C12H10 biphenyl 1AD2
894 S2F10 disulphur decafluoride   
895 C13H10 Fluorene   
896 C14H14 Bibenzyl 1AC2
897 C6H5COC6H5 benzophenone 1AC2
898 C19H16 Triphenylmethane 1AC3

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 He Helium atom he  
8 He- Helium atom anion he-  
9 HeH Helium hydride heh  
10 He2+ helium diatomic cation he2+  
11 Li Lithium atom li  
12 Li+ Lithium atom cation li+  
13 Na Sodium atom na  
14 Na- Sodium atom anion na-  
15 Na+ Sodium atom cation na+  
16 K Potassium atom k  
17 K- Potassium atom anion k-  
18 K+ Potassium atom cation k+  
19 Cu Copper atom cu  
20 Cu- Copper atom anion cu-  
21 Cu+ Copper atom cation cu+  
22 LiH Lithium Hydride lih  
23 LiH- lithium hydride anion lih-  
24 NaH sodium hydride nah  
25 NaH- sodium hydride anion nah-  
26 NaH+ sodium hydride cation nah+  
27 KH+ Potassium hydrogen cation kh+  
28 CuH Copper monohydride cuh  
29 Be Beryllium atom be  
30 Be- Beryllium atom anion be-  
31 Be+ Beryllium atom cation be+  
32 Mg Magnesium atom mg  
33 Mg- Magnesium atom anion mg-  
34 Mg+ Magnesium atom cation mg+  
35 Ca Calcium atom ca  
36 Ca- Calcium atom anion ca-  
37 Ca+ Calcium atom cation ca+  
38 Zn Zinc atom zn  
39 Zn- Zinc atom anion zn-  
40 Zn+ Zinc atom cation zn+  
41 BeH beryllium monohydride beh  
42 BeH- berylium monohydride anion beh-  
43 BeH+ beryllium monohydride cation beh+  
44 MgH- magnesium monohydride anion mgh-  
45 MgH+ magnesium monohydride cation mgh+  
46 CaH Calcium monohydride cah  
47 CaH+ Calcium monohydride cation cah+  
48 TiH Titanium monohydride tih  
49 ZnH Zinc monohydride znh  
50 BeH2 beryllium dihydride beh2  
51 CaH2 Calcium Hydride cah2  
52 ZnH2 Zinc hydride znh2  
53 B Boron atom b  
54 B- Boron atom anion b-  
55 B+ Boron atom cation b+  
56 Sc Scandium atom sc  
57 Sc+ Scandium cation sc+  
58 BH- boron monohydride anion bh-  
59 BH+ boron monohydride cation bh+  
60 AlH aluminum monohydride alh  
61 AlH- aluminum monohydride anion alh-  
62 AlH+ aluminum monohydride cation alh+  
63 ScH Scandium monohydride sch  
64 BH2 boron dihydride bh2  
65 BH2- boron dihydride anion bh2-  
66 BH2+ Boron dihydride cation bh2+  
67 AlH2 aluminum dihydride alh2  
68 AlH2- aluminum dihydride anion alh2-  
69 AlH2+ aluminum dihydride cation alh2+  
70 BH3 boron trihydride bh3  
71 BH3- boron trihydride anion bh3-  
72 AlH3+ aluminum trihydride cation alh3+  
73 GaH3 Gallium trihydride gah3  
74 AlH4- Aluminum tetrahydride anion alh4-  
75 C- Carbon atom anion c-  
76 C+ Carbon atom cation c+  
77 Si Silicon atom si  
78 Si+ Silicon atom cation si+  
79 Ti Titanium atom ti  
80 Ti- Titanium atom anion ti-  
81 Ti+ Titanium atom cation ti+  
82 CH- methylidyne anion ch-  
83 CH+ Methylidyne cation ch+  
84 SiH- silicon monohydride anion sih-  
85 SiH2 silicon dihydride sih2  
86 SiH2- silicon dihydride anion sih2-  
87 SiH2+ silicon dihydride cation sih2+  
88 GeH2- germylene anion geh2-  
89 CH3- methyl anion ch3-  
90 CH3+ methyl cation ch3+  
91 SiH3- Silyl anion sih3-  
92 CD4 methane-d4 cd4  
93 CH2D2 methane-d2 ch2d2  
94 CH3D methane-d ch3d  
95 CH4+ Methane cation ch4+  
96 CHD3 methane-d3 chd3  
97 N- Nitrogen atom anion n-  
98 N+ Nitrogen atom cation n+  
99 P- Phosphorus atom anion p-  
100 P+ Phosphorus atom cation p+  
101 V Vanadium atom v  
102 NH Imidogen nh  
103 NH- Imidogen anion nh-  
104 NH+ imidogen cation nh+  
105 PH- phosphorus monohydride anion ph-  
106 PH+ phosphorus monohydride cation ph+  
107 AsH+ Arsenic monohydride cation ash+  
108 ND2 Amidogen-d2 nd2  
109 NH2- amino anion nh2-  
110 PH2 Phosphino radical ph2  
111 PH2- Phosphino anion ph2-  
112 PH2+ Phosphino cation ph2+  
113 AsH2 Arsenic dihydride ash2  
114 AsH2+ Arsenic dihydride cation ash2+  
115 ND3 Ammonia-d3 nd3  
116 NH3+ ammonia cation nh3+  
117 O- Oxygen atom anion o-  
118 O+ Oxygen atom cation o+  
119 Cr Chromium atom cr  
120 DO Hydroxyl-d od  
121 DS Mercapto-d ds  
122 HS Mercapto radical hs  
123 D2O Deuterium oxide d2o  
124 D2S Hydrogen sulfide-d2 d2s  
125 H2S- Hydrogen sulfide anion h2s-  
126 Mn Manganese atom mn  
127 I Iodine atom iodine  
128 DF Hydrofluoric acid-d df  
129 DCl Hydrochloric acid-d dcl  
130 HI Hydrogen iodide hi  
131 HI+ Hydrogen iodide cation hi+  
132 H2F+ dihydrogen fluoride cation h2f+  
133 H2I+ Iodonium h2i+  
134 Ne- Neon atom anion ne-  
135 Ne+ Neon atom cation ne+  
136 Ar Argon atom ar  
137 Ar- Argon atom anion ar-  
138 Ar+ Argon atom cation ar+  
139 Fe Iron atom fe  
140 NeH neon hydrogen neh  
141 NeH+ neon hydrogen cation neh+  
142 Co Cobalt atom cobalt  
143 Li2 Lithium diatomic li2  
144 Li2- lithium diatomic anion li2-  
145 Li2+ lithium diatomic cation li2+  
146 NaLi- lithium sodium anion lina-  
147 NaLi+ lithium sodium cation lina+  
148 LiK Lithium Potassium lik  
149 NaK Sodium Potassium nak  
150 K2 Potassium diatomic k2  
151 Cu2 Copper diatomic cu2  
152 LiBe Lithium Beryllium libe  
153 LiMg Lithium magnesium limg  
154 NaBe Sodium Beryllium nabe  
155 NaMg Sodium Magnesium namg  
156 Be2 Beryllium diatomic be2  
157 Be2- Beryllium diatomic anion be2-  
158 Be2+ Beryllium diatomic cation be2+  
159 Mg2 Magnesium diatomic mg2  
160 Mg2- magnesium diatomic anion mg2-  
161 Mg2+ magnesium diatomic cation mg2+  
162 Ca2 Calcium diatomic ca2  
163 LiB Lithium boride lib  
164 BeB Beryllium monoboride beb  
165 B2 Boron diatomic b2  
166 B2- Boron diatomic anion b2-  
167 Al2 Aluminum diatomic al2  
168 Al2- aluminum diatomic anion al2-  
169 Al2+ aluminum diatomic cation al2+  
170 Ga2 Gallium diatomic ga2  
171 LiBH4 Lithium borohydride libh4  
172 Al2H6 dialane al2h6  
173 Ga2H6 digallane ga2h6  
174 LiC Lithium Carbide lic  
175 BeC Beryllium Carbide bec  
176 BC boron monocarbide bc  
177 BC- boron monocarbide anion bc-  
178 BC+ boron monocarbide cation bc+  
179 AlC Aluminum carbide alc  
180 C2 Carbon diatomic c2  
181 C2- carbon diatomic anion c2-  
182 C2+ carbon diatomic cation c2+  
183 SiC silicon monocarbide sic  
184 SiC- silicon monocarbide anion sic-  
185 SiC+ silicon monocarbide cation sic+  
186 Si2 Silicon diatomic si2  
187 Si2- silcon diatomic anion si2-  
188 Si2+ silcon diatomic cation si2+  
189 Ge2 Germanium diatomic ge2  
190 C2H+ Ethynyl cation c2h+  
191 ZnCH2 Zinc methylene znch2  
192 CCH2 vinylidene vinylidene  
193 CuCH3 monomethyl copper cuch3  
194 ZnCH3 Zinc monomethyl znch3  
195 C2H4- Ethylene anion c2h4-  
196 CH3CH methylmethylene ch3ch  
197 CH2SiH2 silaethylene ch2sih2  
198 C2H5- Ethyl anion c2h5-  
199 C2H5+ Ethyl cation c2h5+  
200 CH3SiH3 methyl silane ch3sih3  
201 GeH3CH3 methyl germane geh3ch3  
202 C2H7+ Ethane, protonated c2h7+  
203 LiN+ Lithium Nitride cation lin+  
204 BeN Beryllium mononitride ben  
205 BeN- Beryllium mononitride anion ben-  
206 BeN+ Beryllium mononitride cation ben+  
207 BN- boron nitride anion bn-  
208 AlN- aluminum mononitride anion aln-  
209 AlN+ aluminum mononitride cation aln+  
210 AlP Aluminum monophosphide alp  
211 GaN Gallium mononitride gan  
212 BN boron nitride bn  
213 BN+ boron nitride cation bn+  
214 AlN Aluminum nitride aln  
215 CN- cyanide anion cn-  
216 CN+ Cyano cation cn+  
217 CP Carbon monophosphide cp  
218 CP- carbon monophosphide anion cp-  
219 CP+ carbon monophosphide cation cp+  
220 SiN Silicon nitride sin  
221 SiN- silicon mononitride anion sin-  
222 SiN+ silicon mononitride cation sin+  
223 SiP- Silicon monophosphide anion sip-  
224 SiP+ Silicon monophosphide cation sip+  
225 TiN Titanium mononitride tin  
226 N2+ diatomic nitrogen cation n2+  
227 PN- phosphorus nitride anion pn-  
228 PN+ phosphorus nitride cation pn+  
229 P2 Phosphorus diatomic p2  
230 P2- phosphorus diatomic anion p2-  
231 P2+ phosphorus diatomic cation p2+  
232 AsN Arsenic mononitride asn  
233 AsP Arsenic monophosphide asp  
234 SbN Antimony nitride sbn  
235 As2 Arsenic diatomic as2  
236 HNB hydrogen nitrogen boron hnb  
237 HNC hydrogen isocyanide hnc  
238 HCN- Hydrogen cyanide anion hcn-  
239 HCP Phosphaethyne hcp  
240 NNH Dinitrogen monohydride nnh  
241 HPO Hydrogen phosphorus oxide hpo  
242 HPO+ Hydrogen phosphorus oxide cation hpo+  
243 CNH2 Aminomethylidyne radical cnh2  
244 CNH2+ N-protonated hydrogen isocyanide cnh2+  
245 H2CN Dihydrogen cyanide radical h2cn  
246 H2CN+ hydrocyanonium cation h2cn+  
247 HCNH methyleneazane hcnh  
248 HCNH+ N-protonated HCN hcnh+  
249 N2H2 (E)-diazene n2h2  
250 N2H2 (Z)-Diazene n2h2z  
251 CH2PH Phosphaethene ch3p  
252 N2H4+ hydrazine cation n2h4+  
253 P2H4 Diphosphine p2h4  
254 CH3NH2+ methyl amine cation ch3nh2+  
255 CH3PH2 Methyl phosphine ch3ph2  
256 CH3NH3+ protonated methylamine ch3nh3+  
257 NH3NH3 Ammonia Dimer nh3nh3  
258 LiO lithium oxide lio  
259 LiO- lithium oxide anion lio-  
260 LiO+ lithium oxide cation lio+  
261 LiS Lithium monosulfide lis  
262 LiS+ Lithium sulfide cation lis+  
263 NaO sodium monoxide nao  
264 NaO- sodium oxide anion nao-  
265 NaO+ sodium oxide cation nao+  
266 KO Potassium monoxide ko  
267 KO+ Potassium monoxide cation ko+  
268 NaS Sodium sulfide nas  
269 CuO Copper Monoxide cuo  
270 BeO beryllium oxide beo  
271 BeO- Beryllium monoxide anion beo-  
272 BeO+ Beryllium monoxide cation beo+  
273 BeS beryllium sulfide bes  
274 MgO magnesium oxide mgo  
275 MgO- magnesium oxide anion mgo-  
276 MgO+ magnesium oxide cation mgo+  
277 MgS magnesium sulfide mgs  
278 MgS- magnesium sulfide anion mgs-  
279 ZnO zinc monoxide zno  
280 ZnS Zinc sulfide zns  
281 BeS- Beryllium monosulfide anion bes-  
282 BeS+ Beryllium monosulfide cation bes+  
283 BO- boron monoxide anion bo-  
284 AlO Aluminum monoxide alo  
285 AlO- Aluminum monoxide anion alo-  
286 AlO+ aluminum monoxide cation alo+  
287 BS boron sulfide bs  
288 BS- boron monosulfide anion bs-  
289 BS+ boron monosulfide cation bs+  
290 AlS Aluminum sulfide als  
291 AlS- aluminum monosulfide anion als-  
292 AlS+ aluminum monosulfide cation als+  
293 ScO Scandium monoxide sco  
294 BO+ boron monoxide cation bo+  
295 CS carbon monosulfide cs  
296 CS- carbon monosulfide anion cs-  
297 CS+ carbon monosulfide cation cs+  
298 SiO- silicon monoxide anion sio-  
299 SiO+ silicon monoxide cation sio+  
300 SiS- silicon monosulfide anion sis-  
301 SiS+ silicon monosulfide cation sis+  
302 TiO Titanium monoxide tio  
303 CSe- Carbon monoselenide anion cse-  
304 CSe+ Carbon monoselenide cation cse+  
305 NS- nitrogen sulfide anion ns-  
306 NS+ nitrogen sulfide cation ns+  
307 PO- phosphorus monoxide anion po-  
308 PO+ phosphorus monoxide cation po+  
309 PS- phosphorus monosulfide anion ps-  
310 PS+ phosphorus monosulfide cation ps+  
311 VO Vanadium monoxide vo  
312 AsO Arsenic monoxide aso  
313 O2+ diatomic oxygen cation o2+  
314 SO- sulfur monoxide anion so-  
315 S2- sulfur diatomic anion s2-  
316 S2+ sulfur diatomic cation s2+  
317 SeO- selenium monoxide anion seo-  
318 SeO+ selenium monoxide cation seo+  
319 SeS Selenium monosulfide ses  
320 SeS- selenium monosulfide anion ses-  
321 SeS+ selenium monosulfide cation ses+  
322 Se2- selenium diatomic anion se2-  
323 Se2+ selenium diatomic cation se2+  
324 NaOH sodium hydroxide naoh  
325 MgOH magnesium hydroxide mgoh  
326 CaOH Calcium monohydroxide caoh  
327 HCS Thioformyl radical hcs  
328 HCS- Thioformyl anion hcs-  
329 HCS+ Thioformyl cation hcs+  
330 HNO- Nitrosyl hydride anion hno-  
331 HNS Sulfur imide hns  
332 HNS- Sulfur imide anion hns-  
333 HO2 Hydroperoxy radical ho2  
334 HO2- Hydroperoxy anion ho2-  
335 HS2 Thiosulfeno radical hs2  
336 HOCH hydroxycarbene hoch  
337 H2O2+ Hydrogen peroxide cation h2o2+  
338 CH2OH Hydroxymethyl radical ch2oh  
339 CH3O Methoxy radical ch3o  
340 CH3S thiomethoxy ch3s  
341 NH3O Ammonia Oxide nh3o  
342 H2POH Phosphinous acid h2poh  
343 H3PO Phosphine oxide h3po  
344 H3O2+ hydrogen peroxide, protonated h3o2+  
345 CH3OH- Methyl alcohol anion ch3oh-  
346 CH3SeH Methane selenol ch3seh  
347 CH3OH2+ Methanol, protonated ch3oh2+  
348 H2ONH3 Water Ammonia Dimer h2onh3  
349 LiCl- lithium chloride anion licl-  
350 NaF sodium fluoride naf  
351 NaF- sodium fluoride anion naf-  
352 KF Potassium Fluoride kf  
353 NaCl Sodium Chloride nacl  
354 NaCl- sodium chloride anion nacl-  
355 NaCl+ sodium chloride cation nacl+  
356 KCl Potassium Chloride kcl  
357 CuF Copper monofluoride cuf  
358 LiBr- lithium bromide anion libr-  
359 LiBr+ lithium bromide cation libr+  
360 CuCl Copper monochloride cucl  
361 NaBr Sodium Bromide nabr  
362 NaBr- sodium bromide anion nabr-  
363 NaBr+ sodium bromide cation nabr+  
364 KBr Potassium Bromide kbr  
365 KI Potassium Iodide ki  
366 LiF- lithium fluoride anion lif-  
367 BeF Beryllium monofluoride bef  
368 BeF- Beryllium monofluoride anion bef-  
369 BeF+ Beryllium monofluoride cation bef+  
370 BeCl beryllium monochloride becl  
371 MgF Magnesium monofluoride mgf  
372 MgF- magnesium fluoride anion mgf-  
373 MgF+ magnesium fluoride cation mgf+  
374 CaF Calcium monofluoride caf  
375 MgCl magnesium monochloride mgcl  
376 MgCl- magnesium monochloride anion mgcl-  
377 MgCl+ magnesium monochloride cation mgcl+  
378 CaCl calcium monochloride cacl  
379 ZnF- Zinc monofluoride anion znf-  
380 ZnF+ Zinc monofluoride cation znf+  
381 ZnCl Zinc monochloride zncl  
382 BeCl- beryllium monochloride anion becl-  
383 BeCl+ beryllium monochloride cation becl+  
384 BF- Boron monofluoride anion bf-  
385 BF+ Boron monofluoride cation bf+  
386 AlF- Aluminum monofluoride anion alf-  
387 AlF+ Aluminum monofluoride cation alf+  
388 BCl boron monochloride bcl  
389 BCl- boron monochloride anion bcl-  
390 BCl+ boron monochloride cation bcl+  
391 AlCl Aluminum monochloride alcl  
392 AlCl- aluminum monochloride anion alcl-  
393 AlCl+ aluminum monochloride cation alcl+  
394 ScF Scandium monofluoride scf  
395 BBr Boron monobromide bbr  
396 CF- carbon monofluoride anion cf-  
397 CF+ carbon monofluoride cation cf+  
398 CCl carbon monochloride ccl  
399 CCl- carbon monochloride anion ccl-  
400 CCl+ carbon monochloride cation ccl+  
401 SiF- silicon monofluoride anion sif-  
402 SiCl- silicon monochloride anion sicl-  
403 SiCl+ silicon monochloride cation sicl+  
404 NF nitrogen fluoride nf  
405 NF- nitrogen monofluorine anion nf-  
406 NF+ nitrogen monofluoirde cation nf+  
407 NCl- nitrogen monochloride anion ncl-  
408 NCl+ nitrogen monochloride cation ncl+  
409 PF phosphorus monofluoride pf  
410 PF- phosphorus monofluoride anion pf-  
411 PF+ phosphorus monofluoride cation pf+  
412 PCl phosphorus chloride pcl  
413 PCl- phosphorus monochloride anion pcl-  
414 PCl+ phosphorus monochloride cation pcl+  
415 AsF Arsenic monofluoride asf  
416 NBr nitrogen monobromide nbr  
417 SbF Antimony monofluoride sbf  
418 SbCl Antimony monochloride sbcl  
419 FO- flourine oxide anion fo-  
420 FO+ fluorine monoxide cation fo+  
421 ClO- chlorine monoxide anion clo-  
422 SF- sulfur monofluoride anion sf-  
423 SCl- sulfur monochloride anion scl-  
424 BrO- Bromine monoxide anion bro-  
425 SeF Selenium monofluoride sef  
426 ClF- clorine monofluoride anion clf-  
427 Cl2 Chlorine diatomic cl2  
428 Cl2- chlorine diatomic anion cl2-  
429 BrF- bromine fluoride anion brf-  
430 BrF+ bromine fluoride cation brf+  
431 BrCl- bromine chloride anion brcl-  
432 BrCl+ bromine chloride cation brcl+  
433 IF Iodine monofluoride if  
434 ICl Iodine monochloride icl  
435 IBr Iodine monobromide ibr  
436 I2 Iodine diatomic i2  
437 I2+ Iodine diatomic cation i2+  
438 HCCl Chloromethylene hccl  
439 CHBr bromomethylene chbr  
440 DOCl Hypochlorous acid-d docl  
441 HOBr Hypobromous acid hobr  
442 HOBr+ Hypobromous acid cation hobr+  
443 FHF Hydrogen difluoride fhf  
444 FHF- Hydrogen difluoride anion fhf-  
445 NH2F monofluoroamine nh2f  
446 H2F2 Hydrogen fluoride dimer h2f2  
447 CD3F methylfluoride-d3 cd3f  
448 CD3Cl methyl chloride d3 cd3cl  
449 CH3I methyl iodide ch3i  
450 Ne2 Neon diatomic ne2  
451 Ne2+ Neon diatomic cation ne2+  
452 Li3 Lithium trimer li3  
453 Li3+ Lithium trimer cation li3+  
454 C3+ carbon trimer cation c3+  
455 C3H3 cyclopropenyl radical cpr  
456 C3H3 Propargyl radical propargyl  
457 C3H3- Propargyl anion c3h3-  
458 C3H3+ cyclopropenyl cation cpr+  
459 C3H3+ Propargyl cation c3h3+  
460 C3H5 Allyl radical allyl  
461 C3H5+ Allyl cation allyl+  
462 CH3CHCH 1-propenyl radical ch3chch  
463 Zn(CH3)2 dimethyl zinc dmz  
464 SiH2(CH3)2 dimethylsilane dms  
465 NaCN Sodium Cyanide nacn  
466 CuCN Copper cyanide cucn  
467 CN2 3H-Diazirin-3-ylidene cn2  
468 NCN Cyanoimidogen ncn  
469 N3- azide anion n3-  
470 HCCN cyanomethylene hccn  
471 CH2N2 diazirine ch2n2  
472 CH2NN diazomethane ch2nn  
473 NH2CN cyanamide cyanamide  
474 CH3CN+ Acetonitrile cation ch3cn+  
475 CH3NC methyl isocyanide ch3nc  
476 CH2CHNH vinylazine ch2chnh  
477 CH3CHN methylmethaniminyl radical ch3chn  
478 NHCHNH2 aminomethanimine cn2h4  
479 C2H5N Aziridine c2h5n  
480 CH2CHNH2 aminoethene aminoethene  
481 CH2NCH3 N-methylmethanimine nmm  
482 CH3CHNH ethanimine ethanimine  
483 NH2BHNH2 diaminoborane nh2bhnh2  
484 NH2CH2NH2 diaminomethane nh2ch2nh2  
485 CH3NHCH3 Dimethylamine ch3nhch3  
486 NH2CH2NH3+ diaminoethane, protonated pdam  
487 Li2O+ dilithium oxide cation li2o+  
488 Li2S dilithium sulfide li2s  
489 CCO Dicarbon monoxide cco  
490 CNO- fulminate cno-  
491 NCO- cyanate nco-  
492 SCN thiocyanato radical scn  
493 SCN- thiocyanide anion scn-  
494 BO2 Boron dioxide bo2  
495 BO2- Boron dioxide anion bo2-  
496 BO2+ Boron dioxide cation bo2+  
497 N2O+ Nitrous oxide cation n2o+  
498 NNS Nitrogen sulfide nns  
499 PPO Phosphorus oxide phosphide ppo  
500 CO2- Carbon dioxide anion co2-  
501 CO2+ Carbon dioxide cation co2+  
502 OCS+ Carbonyl sulfide cation cos+  
503 SiO2 silicon dioxide sio2  
504 CS2- Carbon disulfide anion cs2-  
505 CS2+ Carbon disulfide cation cs2+  
506 TiO2 Titanium dioxide tio2  
507 SiS2 Silicon disulfide sis2  
508 GeS2 Germanium disulfide ges2  
509 CSe2 Carbon diselenide cse2  
510 NO2- Nitrogen dioxide anion no2-  
511 PO2 Phosphorus dioxide po2  
512 PO2- Phosphorus dioxide anion po2-  
513 PO2+ Phosphorus dioxide cation po2+  
514 AsO2 Aresenic dioxide aso2  
515 O3- Ozone anion o3-  
516 O3+ Ozone cation o3+  
517 SO2- Sulfur dioxide anion so2-  
518 SO2+ Sulfur dioxide cation so2+  
519 S3- Sulfur trimer anion s3-  
520 S3+ Sulfur trimer cation s3+  
521 CS2H+ Carbon disulfide, protonated cs2h+  
522 HNCO Isocyanic acid hnco  
523 HOCN cyanic acid hocn  
524 HCO2- formate anion hco2-  
525 HNNO nitrosoazane hnno  
526 HCOO formate neutral radical hcoo  
527 HOCO+ Hydrocarboxyl cation hoco+  
528 HNO2 Nitrous acid hno2  
529 HNO2+ nitrous acid cation hno2+  
530 CH2CO+ Ketene cation ch2co+  
531 HCCOH ethynol hccoh  
532 Mg(OH)2 Magnesium dihydroxide h2mgo2  
533 CH2O2 Dioxirane diox  
534 H2O3 Hydrogen trioxide h2o3  
535 HSSSH trisulfane hsssh  
536 NaOCH3 Sodium methoxide naoch3  
537 CH2CHO Vinyloxy radical ch2cho  
538 CH3CO Acetyl radical ch3co  
539 CH3CO- Acetyl anion ch3co-  
540 CH3CO+ acetyl cation ch3co+  
541 CH2OOH CH2OOH radical ch2ooh  
542 CH3OO methylperoxy radical ch3oo  
543 CH3OO- methylperoxy anion ch3oo-  
544 CH3OO+ methylperoxy cation ch3oo+  
545 CH2CHOH ethenol ch2choh  
546 H2CONH2+ protonated formamide h2conh2+  
547 NH3CHO+ Formamide, N-Protonated nh3cho+  
548 CH2(OH)2 methanediol ch2o2h2  
549 CH3OOH Methyl peroxide ch3ooh  
550 H2OH2CO water formaldehyde dimer h2oh2co  
551 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
552 CH3CH2O Ethoxy radical ethoxy  
553 CH3OCH2 methoxymethyl radical ch3och2  
554 CH3OHH2O methanol water dimer ch3ohh2o  
555 H2OCH3OH water methanol dimer h2och3oh  
556 ZnF2 Zinc difluoride znf2  
557 FCN Cyanogen fluoride fcn  
558 ClCN chlorocyanogen clcn  
559 BeF2 Beryllium fluoride bef2  
560 MgF2 Magnesium fluoride mgf2  
561 BeCl2 Beryllium chloride becl2  
562 MgCl2 Magnesium dichloride mgcl2  
563 CaCl2 Calcium Chloride cacl2  
564 ZnCl2 Zinc dichloride zncl2  
565 CaF2 Calcium difluoride caf2  
566 FCO Carbonyl fluoride fco  
567 FCO+ Carbonyl fluoride cation fco+  
568 ClCO carbonyl monochloride clco  
569 BrNO Nitrosyl bromide brno  
570 CF2- Difluoromethylene anion cf2-  
571 CF2+ Difluoromethylene cation cf2+  
572 CCl2 dichloromethylene ccl2  
573 CCl2- dichloromethylene anion ccl2-  
574 CCl2+ dichloromethylene cation ccl2+  
575 SiCl2 Dichlorosilylene sicl2  
576 GeF2 Germanium difluoride gef2  
577 FOO Dioxygen monofluoride radical foo  
578 ClOO chloroperoxy radical cloo  
579 ClOO+ chloroperoxy cation cloo+  
580 OClO+ Chlorine dioxide cation oclo+  
581 ClS2 Sulfur chloride cls2  
582 NF2 Difluoroamino radical nf2  
583 NF2+ Difluoroamino cation nf2+  
584 F2O Difluorine monoxide f2o  
585 SF2- sulfur difluoride anion sf2-  
586 SF2+ sulfur difluoride cation sf2+  
587 Cl2O Dichlorine monoxide cl2o  
588 SCl2 Sulfur dichloride scl2  
589 BrOCl Bromine hypochlorite brocl  
590 BrOBr Bromine oxide brobr  
591 F3- trifluoride anion f3-  
592 Cl3- trichloride anion cl3-  
593 HCCF+ fluoroacetylene cation hccf+  
594 HCCCl Chloroacetylene hcccl  
595 HFCO formyl fluoride hfco  
596 HFCO+ formyl fluoride cation hfco+  
597 COHCl Formyl chloride cohcl  
598 COHBr Formyl bromide cohbr  
599 BHF2 Difluoroborane bhf2  
600 BHCl2 Borane, dichloro- bhcl2  
601 HOClO Chlorous acid hoclo  
602 CH2FCl fluorochloromethane ch2fcl  
603 CH2CHF+ fluoroethene cation ch2chf+  
604 C2H3Cl Ethene, chloro- ch2chcl  
605 C2H3Br vinyl bromide c2h3br  
606 CH3OCl methyl hypochlorite ch3ocl  
607 C2H5F fluoroethane c2h5f  
608 CH3CH2Cl Ethyl chloride c2h5cl  
609 CH3SiFH2 fluoromethylsilane ch3sifh2  
610 KrF2 Krypton difluoride krf2  
611 B4H10 Tetraborane(10) b4h10  
612 C4+ Carbon tetramer cation c4+  
613 C4H2 Diacetylene c4h2  
614 C2H3CCH 1-Buten-3-yne c2h3cch  
615 C4H4 cyclobutadiene cbd  
616 H2CCCCH2 Butatriene h2cccch2  
617 C4H6 Cyclobutene c822355  
618 C4H6 Methylenecyclopropane c6142730  
619 CH2CCHCH3 1,2-Butadiene butad12  
620 CH2CHCHCH2 1,3-Butadiene c106990  
621 CH3CCCH3 2-Butyne c503173  
622 CHCCH2CH3 1-Butyne c107006  
623 CH3CHCHCH2 methylallyl radical c4h7  
624 C4H8 methylcyclopropane mcp  
625 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
626 CH3CHCHCH3 2-Butene, (E)- bute2e  
627 CH3CHCHCH3 2-Butene, (Z)- bute2z  
628 B(CH3)3 trimethylborane bme3  
629 Al(CH3)3 trimethyl aluminum tma  
630 C(CH3)3 Tert-butyl radical tbutyl  
631 CH2CH(CH3)2 Isobutyl radical isobutyl  
632 CH3CHCH2CH3 2-Butyl radical butyl2  
633 CH3CH(CH3)CH3 Isobutane isobutane  
634 SiH(CH3)3 trimethylsilane trimsi  
635 Li3N trilithium nitride li3n  
636 C2N2+ Cyanogen cation c2n2+  
637 P4 Phosphorus tetramer p4  
638 HCCCN Cyanoacetylene hcccn  
639 C3H3N acrylonitrile ch2chcn  
640 C3H3N+ acrylonitrile cation ch2chcn+  
641 CH5N3 Guanidine guanidine  
642 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
643 CH6N3+ guanidinium ch6n3+  
644 C3H7N Cyclopropylamine cpram  
645 C3H7N Azetidine azet  
646 C2H8N2 Ethylenediamine ethdiam  
647 CH3NHNHCH3 dimethyl hydrazine dmh  
648 CH3CH(NH2)CH3 2-Propanamine pram2  
649 N(CH3)3 Trimethylamine trimeam  
650 P(CH3)3 trimethylphosphine tmp  
651 As(CH3)3 trimethyl arsine tmas  
652 B2O2 Diboron dioxide b2o2  
653 CO3 Carbon trioxide co3  
654 CO3-- carbonate co3--  
655 NO3 Nitrogen trioxide no3  
656 NO3+ nitrogen trioxide cation no3+  
657 SO3- Sulfur trioxide anion so3-  
658 SO3+ Sulfur trioxide cation so3+  
659 SeO3 selenium trioxide seo3  
660 HCO3- bicarbonate anion hco3-  
661 HSO3 Hydroxysulfonyl radical hso3  
662 C2H2CO cyclopropenone c2h2co  
663 HCCCHO 2-propynal hcccho  
664 C2H2O2+ Ethanedial cation c2h2o2+  
665 H2CO3 Carbonic acid h2co3  
666 H2CS3 thiocarbonic acid h2cs3  
667 H2NO3+ Nitric Acid, Protonated h2no3+  
668 H2SO3 Sulfurous acid h2so3  
669 CH3COO- acetate anion ch3coo-  
670 CH3ONO Methyl nitrite ch3ono  
671 NH2COOH Carbamic acid nh2cooh  
672 H3BO3 Boric acid h3bo3  
673 H3CO3+ carbonic acid, protonated h3co3+  
674 C3H4O 2-Propyn-1-ol c107197  
675 C3H4O allenol c9000071  
676 C3H4O Cyclopropanone cpone  
677 C3H4O Methylketene c6004440  
678 NH2CONH2+ Urea cation urea+  
679 NH2CSNH2 Thiourea thiourea  
680 C2H4O2 1,3-dioxetane c2h4o2  
681 CH3COOH Acetic acid ch3cooh  
682 CH3OCHO methyl formate ch3ocho  
683 CHOCH2OH hydroxy acetaldehyde haa  
684 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
685 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
686 HCOOHH2O Formic acid water dimer hcoohh2o  
687 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
688 CH3COCH2 Acetonyl radical ch3coch2  
689 CH3CONH2 Acetamide acetamide  
690 C2H5OO ethylperoxy radical c2h5oo  
691 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
692 C3H6O 2-Propen-1-ol c107186  
693 C3H6O Propylene oxide prox  
694 CH3COCH3- acetone anion ch3coch3-  
695 C3H6S Thietane thietane  
696 C3H6S Thiirane, methyl- methiirane  
697 CH3CSCH3 Thioacetone ch3csch3  
698 CH3OOCH3 dimethylperoxide dmp  
699 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
700 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
701 HOCH2CH2NH2 monoethanolamine mea  
702 CH3CHOHCH3 Isopropyl alcohol isoproh  
703 CH3OC2H5 Ethane, methoxy- etome  
704 CH3CHSHCH3 2-Propanethiol isoprsh  
705 CH3SCH2CH3 Ethane, (methylthio)- etsme  
706 H2OCH3OCH3 water dimethylether dimer h2och3och3  
707 Na2F2 Sodium Fluoride Dimer na2f2  
708 Na2Cl2 Disodium dichloride na2cl2  
709 C2F2 difluoroacetylene c2f2  
710 C2Cl2 dichloroacetylene c2cl2  
711 C2Cl2+ dichloroacetylene cation c2cl2+  
712 ClNO2 Nitryl chloride clno2  
713 BrONO Bromine nitrite brono  
714 N2F2 (Z)-Difluorodiazene n2f2_z  
715 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
716 COFCl Carbonic chloride fluoride cofcl  
717 CCl2O Phosgene cl2co  
718 Cl2CS Thiophosgene cl2cs  
719 COBr2 Carbonic dibromide cobr2  
720 BF3 Borane, trifluoro- bf3  
721 BF3- Borane, trifluoro- anion bf3-  
722 AlF3 Aluminum trifluoride alf3  
723 AlF2Cl Aluminum chloride difluoride alclf2  
724 ScF3 Scandium trifluoride ScF3  
725 AlFCl2 Aluminum dichloride fluoride alcl2f  
726 AlCl3 Aluminum trichloride alcl3  
727 BBr3 Boron tribromide bbr3  
728 AlBr3 Aluminum Bromide albr3  
729 ClO3 Chlorine trioxide clo3  
730 ClO3- chlorate anion clo3-  
731 BrO3- Bromate anion bro3-  
732 CF3 Trifluoromethyl radical cf3  
733 CF3- Trifluoromethyl anion cf3-  
734 CF3+ Trifluoromethyl cation cf3+  
735 CCl3 Trichloromethyl radical ccl3  
736 CCl3- Trichloromethyl anion ccl3-  
737 CCl3+ Trichloromethyl cation ccl3+  
738 SiCl3 trichlorosilyl radical sicl3  
739 SiCl3+ trichlorosilyl cation sicl3+  
740 FOOF Perfluoroperoxide foof  
741 F2SO Thionyl Fluoride f2so  
742 FSSF Difluorodisulfane fssf  
743 S2F2 Thio-thionyl fluoride s2f2  
744 SOCl2 thionyl chloride socl2  
745 SeOCl2 selenium oxychloride seocl2  
746 NF3- Nitrogen trifluoride anion nf3-  
747 NF3+ Nitrogen trifluoride cation nf3+  
748 PF3 Phosphorus trifluoride pf3  
749 AsF3 Arsenic trifluoride asf3  
750 PCl3 Phosphorus trichloride pcl3  
751 PBr3 Phosphorus tribromide pbr3  
752 AsBr3 Arsenic tribromide asbr3  
753 ClSSCl Disulfur dichloride s2cl2  
754 SF3 Sulfur trifluoride sf3  
755 BrF3 Bromine trifluoride brf3  
756 CHF2Cl difluorochloromethane chf2cl  
757 CHFCl2 fluorodichloromethane chfcl2  
758 CDCl3 trichloromethane-d cdcl3  
759 SiHCl3 Trichlorosilane sihcl3  
760 CHCl2I dichloroiodomethane chcl2i  
761 CHClBr2 Methane, dibromochloro- chclbr2  
762 CHBr3 bromoform chbr3  
763 CHI3 Iodoform chi3  
764 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
765 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
766 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
767 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
768 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
769 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
770 CH2FCHO Fluoroacetaldehyde ch2fcho  
771 CH3COF Acetyl fluoride ch3cof  
772 CH2ClCHO chloroacetaldehyde ch2clcho  
773 CH3COCl Acetyl Chloride ch3cocl  
774 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
775 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
776 CH2CFCH3 2-fluoropropene 2fpro  
777 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
778 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
779 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
780 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
781 CH3CH2CH2Br n-propyl bromide prbr  
782 CH3CHBrCH3 i-propyl bromide iprbr  
783 C3H9O+ trimethyl oxonium cation c3h9o+  
784 C5H5 cyclopentadienyl radical c5h5  
785 C5H5- cylopentadienyl anion c5h5-  
786 C5H6 1,3-Cyclopentadiene c542927  
787 C5H6 1-Buten-3-yne, 2-methyl- c78808  
788 C5H6 3-Penten-1-yne, (E)- c2004695  
789 C5H6 3-Penten-1-yne, (Z)- c1574409  
790 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
791 C5H6 Cyclopropylacetylene c6746947  
792 C5H7 1,3-pentadienyl radical pdyl  
793 C5H7 cyclopentenyl radical cpyl  
794 C5H8 1,2-Butadiene, 3-methyl- c598254  
795 C5H8 1,2-Pentadiene c591957  
796 C5H8 1,3-Butadiene, 2-methyl- c78795  
797 C5H8 1,3-Pentadiene, (E)- c2004708  
798 C5H8 1,3-Pentadiene, (Z)- c1574410  
799 C5H8 1,4-Pentadiene c591935  
800 C5H8 1-pentyne a1pentyne  
801 C5H8 2,3-Pentadiene c591968  
802 C5H8 Cyclobutane, methylene- c1120565  
803 C5H8 Cyclopentene c142290  
804 C5H8 Ethenylcyclopropane c693867  
805 C5H10 1-Butene, 2-methyl- c563462  
806 C5H10 2-Butene, 2-methyl- c513359  
807 C5H10 2-Pentene, (E)- c646048  
808 C5H10 2-Pentene, (Z)- c627203  
809 C5H10 Cyclopentane c287923  
810 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
811 CH2CHCH2CH2CH3 1-pentene pentene  
812 C5H11 2-Methylbut-2-yl radical c4348350  
813 C5H12 Butane, 2-methyl- buta2  
814 C5H12 Pentane pentane  
815 C5H12 Propane, 2,2-dimethyl- neopentane  
816 Si(CH3)4 tetramethylsilane tms  
817 N2O3 Dinitrogen trioxide n2o3  
818 C3H2N2 Malononitrile c3h2n2  
819 CH2N4 1H-Tetrazole 1htz  
820 C3H3N2 imidazolyl radical im  
821 C3H3N2- imidizolyl anion im-  
822 C2H3N3 1H-1,2,4-Triazole c288880  
823 C4H4N pyrrolide radical c4h4n  
824 C4H4N- pyrrolide anion c4h4n-  
825 C4H5N (E)-2-Butenenitrile c627269  
826 C4H5N (Z)-2-Butenenitrile c1190767  
827 C4H5N 2H-pyrrole pyrrole2  
828 C4H5N 3H-pyrrole pyrrole3  
829 C4H5N Cyclopropanecarbonitrile c5500210  
830 CH2CHCH2CN Allylcyanide ch2chch2cn  
831 C3H6N2 3-Aminopropionitrile c151188  
832 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
833 CH3CH2CH2CN Butanenitrile c109740  
834 C5H8 Bicyclo[2.1.0]pentane c185944  
835 C5H8 Spiropentane c157404  
836 C4H9N Cyclobutylamine cbam  
837 C4H9N Pyrrolidine pyrrolidine  
838 C3H10N2 1,2-Diaminopropane diampr12  
839 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
840 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
841 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
842 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
843 NC4H12+ tetramethyl ammonium cation nc4h12+  
844 C3O2+ Carbon suboxide cation c3o2+  
845 CaCO3 Calcium Carbonate caco3  
846 ONONO Nitrosyl nitrite onono  
847 PO4--- phosphate po4---  
848 SO4-- sulfate so4--  
849 HOONO2 peroxy nitric acid hoono2  
850 HSO4- bisulfate anion hso4-  
851 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
852 C3H2O2 Propiolic acid c3h2o2  
853 CHOCOOH oxo acetic acid oaa  
854 H2SO4 Sulfuric acid h2so4  
855 H2SeO4 Selenic acid h2seo4  
856 C3H3NO Oxazole oxazole  
857 CH3C(O)OO acetyl peroxy radical ch3coo2  
858 CH3NO3 Methyl nitrate ch3no3  
859 H3PO4 Phosphoric Acid h3po4  
860 C4H4O+ Furan cation furan+  
861 C4H4S Thiophene furans  
862 C3H4O2 β–Propiolactone beta  
863 C3H4O2 2-Propenoic acid propenoic2  
864 C3H4O2 Methyl glyoxal megly  
865 C3H4O2 propanedial propanedial  
866 C3H4O2 propenalol propenalol  
867 HOCHCCHOH allenediol aldiol  
868 C2H4O3 1,2,3-trioxolane c2h4o3  
869 C2H4O3 trioxolane124 triox  
870 HOCH2COOH Hydroxyacetic acid hac  
871 CH2CHCONH2 Acrylamide c79061  
872 CH5N3S Hydrazinecarbothioamide c79196  
873 H2NCH2COOH Glycine glycine  
874 C4H6O cis-2-butenal butenal2c  
875 C4H6O Cyclobutanone cbutone  
876 C4H6O Furan, 2,3-dihydro- furan23h  
877 C4H6O Furan, 2,5-dihydro- furan25h  
878 CH2CHOCHCH2 Vinyl ether vinylether  
879 CHOCHCHCH3 2-Butenal butenal2  
880 C4H6S Thiophene, 2,3-dihydro- thiop23h  
881 C4H6S Thiophene, 2,5-dihydro- thiop25h  
882 C2H6N2O Urea, methyl- c598505  
883 C3H6O2 1,3-Dioxolane dioxolane  
884 CH3CH2COOH Propanoic Acid propanoic  
885 CH3COOCH3 methyl acetate aame  
886 CH3SSSCH3 dimethyl trisulfide c2h6s3  
887 C3H7NO dimethylformamide dmf  
888 C3H7NO Propanamide propanam  
889 C2H3OC2H5 Ethene, ethoxy- c109922  
890 C4H8O Cyclobutanol c2919235  
891 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
892 CH3COCH2CH3 2-Butanone buta2one  
893 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
894 CHOCH2CH2CH3 Butanal butanal  
895 C3H8O2 1,3-Propanediol c504632  
896 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
897 C3H8O2 Methane, dimethoxy- c109875  
898 C3H8O2 Propylene glycol c57556  
899 C3H8S2 1,3-Propanedithiol c109808  
900 C4H10O 1-Butanol butanol1  
901 C4H10O 1-Propanol, 2-methyl- c78831  
902 C4H10O 2-Butanol, (.+/-.)- butanol2  
903 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
904 C4H10O Propane, 2-methoxy- c598538  
905 C4H10O+ 1-Butanol cation butanol1+  
906 C2H5SC2H5 Diethyl sulfide etset  
907 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
908 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
909 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
910 FNO3 Fluorine nitrate fno3  
911 ClONO2 Chlorine nitrate clono2  
912 BrONO2 Bromine nitrate brono2  
913 TiCl4 Titanium tetrachloride ticl4  
914 ClO4- perchlorate anion clo4-  
915 BF4- tetrafluoroboron anion bf4-  
916 ClFO3 Perchloryl fluoride clfo3  
917 SO2F2 Sulfuryl fluoride so2f2  
918 SO2Cl2 Sulfuryl chloride so2cl2  
919 F3NO Nitrogen trifluoride oxide f3no  
920 F3PO Phosphoryl fluoride pf3o  
921 Cl3PO Phosphoryl chloride pcl3o  
922 CF4 Carbon tetrafluoride cf4  
923 SiF4 Silicon tetrafluoride sif4  
924 TiF4 Titanium tetrafluoride tif4  
925 CFCl3 Trichloromonofluoromethane cfcl3  
926 CCl4+ Carbon tetrachloride cation ccl4+  
927 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
928 SiCl4 Silane, tetrachloro- sicl4  
929 CF3I trifluoroiodomethane cf3i  
930 CBrCl3 Methane, bromotrichloro- cbrcl3  
931 CBr2F2 Methane, dibromodifluoro- cbr2f2  
932 GeCl4 Germanium Tetrachloride gecl4  
933 CBr3I tribromoiododmethane cbr3i  
934 C2HF3 Trifluoroethylene c2hf3  
935 C2HF3+ Trifluoroethylene cation c2hf3+  
936 CHClCCl2 Trichloroethylene chclccl2  
937 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
938 HClO4 perchloric acid hclo4  
939 HSO3F Fluorosulfonic acid hso3f  
940 CF3OH trifluoromethanol cf3oh  
941 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
942 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
943 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
944 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
945 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
946 SiCl3CH3 methyltrichlorosilane sicl3ch3  
947 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
948 NH3BCl3 Amminetrichloroboron nh3bcl3  
949 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
950 C3H5ClO Oxirane, (chloromethyl)- c106898  
951 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
952 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
953 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
954 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
955 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
956 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
957 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
958 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
959 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
960 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
961 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
962 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
963 C4H9F 1-fluorobutane butaf1  
964 CH3CHFCH2CH3 2-fluorobutane butaf2  
965 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
966 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
967 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
968 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
969 C6H2 hexatriyne c6h2  
970 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
971 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
972 C6H4 Benzyne benzyne  
973 C6H5 phenyl phenyl  
974 C6H5- phenyl anion phenyl-  
975 C6H6 2,4-Hexadiyne hexadiyne  
976 C6H6 3,4-Dimethylenecyclobutene cb34m  
977 C6H6 Trimethylenecycopropane tmcp  
978 C6H8 (E)-hexa-1,3,5-triene c821078  
979 C6H8 (E)-hexa-2,3,4-triene c59660650  
980 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
981 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
982 C6H8 1,3-Cyclohexadiene cyhexadiene13  
983 C6H8 1,4-Cyclohexadiene cyhexadiene14  
984 C6H8 3-Methylenecyclopentene c930267  
985 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
986 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
987 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
988 C6H10 1,3-Hexadiene, (E)- hexdi13e  
989 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
990 C6H10 1,4-Hexadiene, (E)- hexdi14t  
991 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
992 C6H10 1-Butyne, 3,3-dimethyl- c917920  
993 C6H10 1-Hexyne hexyne1  
994 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
995 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
996 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
997 C6H10 2-Hexyne c764352  
998 C6H10 cyclohexene cyclohexene  
999 C6H10 Cyclopentene, 1-methyl- c693890  
1000 C6H10 Cyclopentene, 3-methyl- c1120623  
1001 C6H10 Cyclopentene, 4-methyl- c1759815  
1002 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
1003 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
1004 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
1005 C6H12 (E)-2-Hexene e2hexene  
1006 C6H12 (E)-3-methylpent-2-ene c616126  
1007 C6H12 (E)-hex-3-ene e3hexene  
1008 C6H12 (Z)-3-methylpent-2-ene c922623  
1009 C6H12 (Z)-hex-2-ene z2hexene  
1010 C6H12 (Z)-hex-3-ene z3hexene  
1011 C6H12 2,3-dimethylbut-1-ene c563780  
1012 C6H12 2,3-dimethyl-but-2-ene tmeet  
1013 C6H12 3-methylenepentane c760214  
1014 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
1015 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
1016 C6H12 Cyclohexane cyclohexane  
1017 C6H12 Cyclopentane, methyl- c96377  
1018 C6H12 Ethylcyclobutane c4806615  
1019 C6H12 hex-1-ene hexene1  
1020 C6H14 Butane, 2,2-dimethyl- buta22  
1021 C6H14 Butane, 2,3-dimethyl- buta23  
1022 C6H14 Hexane hexane  
1023 C6H14 Pentane, 2-methyl- penta2  
1024 C6H14 Pentane, 3-methyl- penta3  
1025 C4N2 2-Butynedinitrile c4n2  
1026 C4H2N2 Fumaronitrile c4h2n2  
1027 C2H2N4 sym-tetrazine ttz  
1028 C3H3N3 1,3,5-Triazine triazine135  
1029 CH3N5 5-Aminotetrazole c4418615  
1030 C4H4N2 1,3-Diazine diazine13  
1031 C4H4N2 Pyrazine pyrazine  
1032 C4H4N2 Pyridazine pyridazine  
1033 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
1034 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
1035 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
1036 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
1037 C5H5N E-2,4-pentadienenitrile bdcn  
1038 C5H5N Pyridine pyridine  
1039 B3N3H6 borazine borazine  
1040 C6H6 Fulvene fulvene  
1041 C4H6N2 1H-Imidazole, 2-methyl- c693981  
1042 C5H7N (E)-2-Pentenenitrile c26294984  
1043 C5H7N (E)-3-Pentenenitrile c16529661  
1044 C5H7N (Z)-2-Pentenenitrile c25899507  
1045 C5H7N 1H-Pyrrole, 1-methyl- c96548  
1046 C5H7N Cyclobutanecarbonitrile c4426113  
1047 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
1048 C5H9N Butanenitrile, 2-methyl- c18936179  
1049 C5H9N Pentanenitrile c110598  
1050 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
1051 C6H10 Bicyclo[3.1.0]hexane c285585  
1052 C5H11N Cyclopentanamine cypentam  
1053 C5H11N Piperidine piper  
1054 C4H12N2 1,2-Butanediamine c4426486  
1055 C4H12N2 2-Methyl-1,2-propanediamine c811938  
1056 Na2CO3 Sodium Carbonate na2co3  
1057 C2O4-- oxalate anion c2o4  
1058 C2H3NO3 Oxamic acid oxamic  
1059 C4H4O2 2(5H)-Furanone furanone  
1060 C4H4O2 2-Oxetanone, 4-methylene- c674828  
1061 C2H4N2O2 Oxalamide oxalamide  
1062 C2H4CO3 Ethylene carbonate etco3  
1063 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
1064 C3H4S3 1,3-Dithiolane-2-thione c822388  
1065 C4H5NO 3-Methylisoxazole isox3m  
1066 C4H5NO Isoxazole, 5-methyl- c5765446  
1067 C4H5NS 4-Methylthiazole c693958  
1068 C2H5NO3 Nitric acid, ethyl ester c625581  
1069 C5H6O 2-methylfuran furan2m  
1070 C5H6O 3-Methylfuran furan3m  
1071 C5H6S Thiophene, 2-methyl- c554143  
1072 C5H6S Thiophene, 3-methyl- c616444  
1073 C4H6O2 2,3-Butanedione c431038  
1074 C4H6O2 2-Propenoic acid, methyl ester c96333  
1075 C4H6O2 Crotonic Acid crot  
1076 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
1077 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
1078 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
1079 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
1080 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
1081 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
1082 C4H6OS Vinyl sulfoxide c1115157  
1083 C2H6N2O2 (E)-Azodioxymethane c37765154  
1084 C2H6N2O2 Dimethylnitroamine c4164287  
1085 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
1086 C2H6O3S Sulfurous acid, dimethyl ester c616422  
1087 C4H7NO 2-Pyrrolidinone c616455  
1088 C4H7NO Ethoxyacetonitrile etoaccn  
1089 C4H7NO Methacrylamide c79390  
1090 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
1091 HCONH2CN2H4 formamide aminomethanimine dimer d13  
1092 C3H7ONO Propyl nitrite prono  
1093 CH3CH(CH3)ONO Isopropyl nitrite c541424  
1094 CH3CH(NH2)COOH Alanine alanine  
1095 CH3NHCH2COOH Sarcosine sarcosine  
1096 NH2CH2CH2COOH β–alanine betaalanine  
1097 NH2COOC2H5 Urethane urethane  
1098 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
1099 C5H8O Cyclopentanone c120923  
1100 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
1101 C5H8O Methyl cyclopropyl ketone c765435  
1102 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
1103 NH2CONHC2H5 Urea, ethyl- c625525  
1104 C4H8O2 1,3-Dioxane dioxan13  
1105 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
1106 C4H8O2 1,4-Dioxane dioxan14  
1107 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1108 C4H8OS s-Ethyl thioacetate c625605  
1109 C3H8O3 1,2,3-Propanetriol glycerin  
1110 C3H8O2S (Methylsulfonyl)ethane c594434  
1111 C4H9NO Butanamide c541355  
1112 C4H9NO Propanamide, 2-methyl- c563837  
1113 C5H10O 2-Butanone, 3-methyl- c563804  
1114 C5H10O 2H-Pyran, tetrahydro- c142687  
1115 C5H10O 2-methylbutyraldehyde 2meba  
1116 C5H10O 2-Pentanone mpk  
1117 C5H10O Cyclopentanol c96413  
1118 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1119 C5H10O Pentanal pal  
1120 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1121 C5H10S 3-Ethylthio-1-propene c5296628  
1122 C5H10S Cyclopentanethiol c1679078  
1123 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1124 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1125 C4H10O2 1,1-Dimethoxyethane c534156  
1126 C4H10O2 1,3-Butanediol budiol13  
1127 C4H10O2 1,4-Butanediol budiol14  
1128 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1129 C4H10OS Diethyl sulfoxide c70291  
1130 C4H10S2 1,4-Butanedithiol budisl14  
1131 C4H11NO Diethylhydroxylamine c3710847  
1132 C5H12O 1-Butanol, 2-methyl- c137326  
1133 C5H12O 1-Butanol, 3-methyl- c123513  
1134 C5H12O 1-Pentanol pentanol1  
1135 C5H12O 2-Butanol, 3-methyl- c598754  
1136 C5H12O 2-Pentanol peol2  
1137 C5H12O 3-Pentanol pentan3ol  
1138 C5H12O Butane, 1-methoxy- meobu  
1139 C5H12O Propane, 1-ethoxy- proet  
1140 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1141 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1142 C5H12S 1-Butanethiol, 3-methyl- c541311  
1143 C5H12S 1-Pentanethiol c110667  
1144 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1145 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1146 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1147 C5H12S Butane, 1-(methylthio)- c628295  
1148 C5H12S Ethyl propyl sulfide c4110503  
1149 C5H12S Propane, 2-(ethylthio)- c5145993  
1150 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1151 CF3CN Acetonitrile, trifluoro- cf3cn  
1152 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1153 B2F4 Diboron tetrafluoride b2f4  
1154 B2Cl4 Diboron tetrachloride b2cl4  
1155 C2F4 Tetrafluoroethylene c2f4  
1156 C2F4+ Tetrafluoroethylene cation c2f4+  
1157 C2FCl3 fluorotrichloroethene c2fcl3  
1158 C2Cl4 Tetrachloroethylene c2cl4  
1159 CF3OF Trifluoromethylhypofluorite cf3of  
1160 AsF5 Arsenic pentafluoride asf5  
1161 PCl5 Phosphorus pentachloride pcl5  
1162 SF5 Sulfur pentafluoride sf5  
1163 SbCl5 Antimony pentachloride sbcl5  
1164 BrF5 bromine pentafluoride brf5  
1165 ClF5 chlorinepentafluoride clf5  
1166 CF3CHO trifluoroacetaldehyde cf3cho  
1167 CCl3CHO trichloroacetaldehyde ccl3cho  
1168 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1169 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1170 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1171 CF3COOH trifluoroacetic acid cf3cooh  
1172 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1173 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1174 C4H8Cl2 1,4-Dichlorobutane c110565  
1175 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1176 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1177 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1178 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1179 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1180 C5H11Cl Pentane, 1-chloro- pencl1  
1181 C6H5CH2 benzyl radical benzyl  
1182 C6H5CH3 toluene toluene  
1183 C7H8 cycloheptatriene cht  
1184 C7H8 Norbornadiene norbor  
1185 C7H12 Norbornane nor  
1186 C7H14 cycloheptane c7h14  
1187 C7H16 2-methylhexane 2mhex  
1188 C7H16 3-methylhexane hex3m  
1189 C7H16 heptane heptane  
1190 C6H7N 2-Methylpyridine mp  
1191 C6H5NH2 aniline aniline  
1192 C6H13N 2-Methylpiperidine pip2m  
1193 C6H13N cyclohexanamine cham  
1194 C6H15N triethylamine tea  
1195 N2O5 Dinitrogen pentoxide n2o5  
1196 C4H2O3 Maleic Anhydride malan  
1197 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1198 C6H5O phenoxy radical phenoxy  
1199 C5H5NO 2(1H)-Pyridinone c72762006  
1200 C5H5NO 2(3H)-Pyridinone c9000048  
1201 C5H5NO 2(5H)-Pyridinone c9000037  
1202 C5H5NO 2-Pyridinol c109104  
1203 C5H5NO 3(2H)-Pyridinone c9000004  
1204 C5H5NO 3(4H)-Pyridinone c9000026  
1205 C5H5NO 3(6H)-Pyridinone c9000015  
1206 C5H5NO 3-Pyridinol c109002  
1207 C5H5NO 4(1H)-Pryidinone c9000060  
1208 C5H5NO 4(3H)-Pryidinone c9000059  
1209 C5H5NO 4-Pyridinol c626642  
1210 C6H5OH phenol phenol  
1211 C6H6O 2,4-Cyclohexadienone c24599573  
1212 C6H6O 2,5-Cyclohexadienone c5664335  
1213 C6H5SH Benzenethiol phsh  
1214 HO2CCHNH2CH2OH Serine serine  
1215 C5H8O2 Acetylacetone acac  
1216 C4H8O2S Sulfolane sulfolane  
1217 CH(C2H3)3 trivinyl methane tvm  
1218 C6H10O cyclohexanone chexo  
1219 C6H12O hexanal c6h12o  
1220 C3H7OC3H7 di-n-propyl ether propr  
1221 CF3COCl trifluoroacetyl chloride cf3cocl  
1222 PF6- Hexafluorophosphate ion pf6-  
1223 SeF6 Selenium hexafluoride sef6  
1224 SF5Cl sulfur chloropentafluoride sf5cl  
1225 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1226 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1227 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1228 CCl3CHCl2 pentachloroethane ccl3chcl2  
1229 C6H5F Fluorobenzene bzf  
1230 C6H5Cl chlorobenzene bzcl  
1231 C6H5Br bromobenzene bzbr  
1232 C8H6 Calicene calicene  
1233 C6H5CCH phenylacetylene phac  
1234 C8H6 benzocyclobutadiene bcbd  
1235 C8H6 Pentalene pentalene  
1236 C6H5CHCH2 Styrene styrene  
1237 C8H8 cyclooctatetraene cot  
1238 C6H5CH2CH3 Ethylbenzene etbz  
1239 CH3C6H4CH3 meta-xylene mxylene  
1240 CH3C6H4CH3 paraxylene pxylene  
1241 C8H14 Bicyclo[2.2.2]octane bico222  
1242 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1243 C8H18 Octane c8h18  
1244 C6H5CN phenyl cyanide phcn  
1245 C6H12N2 Triethylenediamine ted  
1246 C4O4-- squarate dianion c4o4--  
1247 S8 Octasulfur s8  
1248 C6H4O2 parabenzoquinone pbq  
1249 C4H4N2O2 Uracil uracil  
1250 C6H5OCH3 Anisole anisole  
1251 C5H9NO2 Proline proline  
1252 C6H12O2 Methyl pivalate c598981  
1253 C6H12O2 Hexanoic acid hexa  
1254 C4F4 tetrafluorcyclobutadiene c4f4  
1255 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1256 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1257 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1258 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1259 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1260 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1261 C2F6 hexafluoroethane c2f6  
1262 IF7 Iodine heptafluoride if7  
1263 C6H4F2 metadifluorobenzene mdfb  
1264 C6H4F2 orthodifluorobenzene odfb  
1265 C6H4Cl2 1,3-dichlorobenzene dcb13  
1266 C9H8 Indene indene  
1267 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1268 C9H12 n-propyl benzene prbz  
1269 C(CN)4 tetracyanomethane c5n4  
1270 C5H4N4 purine purine  
1271 C8H7N Indole indole  
1272 C3H3N3O3 cyanuric acid cyanuric  
1273 C6H5NO2 Nitrobenzene c6h5no2  
1274 C6H5COOH benzoic acid benzo  
1275 CH3COC6H5 acetophenone acph  
1276 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1277 C6H3F3 Benzene trifluoride 123 bzf3a  
1278 C10H8 Azulene azu  
1279 C10H16 adamantane adamantane  
1280 C6N4 Tetracyanoethylene tcne  
1281 C6N4- tetracyanoethylene anion tcne-  
1282 C10H22 Decane decane  
1283 C4F6 perfluorobutadiene c4f6  
1284 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1285 C3F8 perfluoropropane c3f8  
1286 Fe(CO)5 Iron pentacarbonyl ipc  
1287 Fe(C5H5)2 ferrocene fecp2  
1288 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1289 C12H8 Acenaphthylene acenaph  
1290 C12H10 Heptalene heptalene  
1291 C6H12O6 Inositol inositol  
1292 C6F6 hexafluorobenzene c6f6  
1293 C14H10 Anthracene anth  
1294 C14H10 Phenanthrene phenanthrene  
1295 C12H10N2 azobenzene azobenzene  
1296 C16H10 Pyrene pyrene  
1297 C18H12 Tetracene tetracene  
1298 C24H12 Coronene coronene  
1299 C60 Buckminsterfullerene c60