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Release 22May 2022
NIST Standard Reference Database 101
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III.F.1. (I.A.4.)

List of which calculations are completed at B2PLYP=FULL /Def2TZVPP

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 He Helium atom 1SKh
3 He Helium atom   
4 He+ Helium atom cation 2SKh
5 HeH+ Helium hydride cation 1ΣC∞v
6 He2+ helium diatomic cation 2ΣuD∞h
7 K Potassium atom 2SKh
8 KH Potassium hydride 1ΣC∞v
9 MgH magnesium monohydride 2ΣC∞v
10 ZnH+ Zinc, protonated   
11 BeH2+ Beryllium dihydride cation   
12 Al- Aluminum atom anion 3PKh
13 Al+ Aluminum atom cation 1SKh
14 Ga Gallium atom 2P 
15 Ga- Gallium atom anion 3POh
16 Ga+ Gallium atom cation 1S 
17 GaH Gallium monohydride 1ΣC∞v
18 GaH+ Gallium monohydride cation 2ΣC∞v
19 BH3+ boron trihydride cation 2B2C2v
20 BH3+ boron trihydride cation  C2v
21 AlH3- aluminum trihydride anion  C3v
22 BH4- borohydride anion 1A1Td
23 C Carbon atom 3P0Kh
24 Si- Silicon atom anion 4SKh
25 Ge Germanium atom 3PKh
26 Ge- Germanium anion 4SKh
27 Ge+ Germanium cation 2PKh
28 Sn Tin atom   
29 Sn+ Tin cation   
30 CH Methylidyne 2Π1/2C∞v
31 SiH Silylidyne 2ΠC∞v
32 GeH germylidene 2ΠC∞v
33 CH2- methylene anion 2B1C2v
34 GeH2 germylene 1A1C2v
35 CH3 Methyl radical 2A1D3h
36 SiH3 Silyl radical 2A1C3v
37 SiH3+ Silyl cation 1A1'D3h
38 GeH3 Germyl radical 2A1C3v
39 GeH3+ germyl cation 1A1'D3h
40 CH4 Methane 1A1Td
41 SiH2D2 silane-d2   
42 SiH4 Silane 1A1Td
43 GeH4 Germane 1A1Td
44 SnH4 Stannane   
45 SiH5+ Silane, protonated   
46 N Nitrogen atom 4SKh
47 P Phosphorus atom 4SKh
48 As Arsenic atomic 4SKh
49 As- Arsenic anion 3PKh
50 As+ Arsenic cation 3PKh
51 Sb Antimony atom   
52 PH phosphorus monohydride 3Σ-C∞v
53 AsH Arsenic monohydride 3ΣC∞v
54 SbH Antimony monohydride   
55 NH2 Amino radical 2B1C2v
56 NH2+ Amino cation 3B1C2v
57 NH2+ Amino cation 1A1C2v
58 NH3 Ammonia 1A1C3v
59 PH3 Phosphine 1A1C3v
60 PH3+ Phosphine cation 2A1C3v
61 AsH3 Arsine 1A1C3v
62 AsH3+ Arsine cation 2A1C3v
63 SbH3 Stibine   
64 AsH4+ Arsonium   
65 NH4 Ammonium radical   
66 PH4 Phosphoranyl radical   
67 O Oxygen atom 3SKh
68 S Sulfur atom   
69 Se Selenium atom 3PKh
70 Se- Selenium atom anion 2PKh
71 Se+ Selenium atom cation 4SKh
72 Te Tellurium atom   
73 Te+ Tellurium atom cation   
74 OH Hydroxyl radical 2ΠC∞v
75 OH+ hydoxyl cation 3ΣC∞v
76 HS- mercapto anion 1ΣC∞v
77 HS+ sulfur monohydride cation 3ΣC∞v
78 CrH Chromium hydride 6ΣC∞v
79 HSe Selenium monohydride 2ΠC∞v
80 HSe- selenium monohydride anion 1ΣC∞v
81 HSe+ selenium monohydride cation 3ΣC∞v
82 TeH Telluryl radical   
83 H2O Water 1A1C2v
84 H2O- water anion 2A1C2v
85 H2O- water anion 2A'Cs
86 H2O+ water cation 2B1C2v
87 HDO Water-d1 1A1C2v
88 H2Se Hydrogen selenide 1A1C2v
89 H2Se+ Hydrogen selenide cation 2B1C2v
90 H2Te Hydrogen Telluride   
91 H3S+ Sulfonium cation 1A1C3v
92 H3Se+ Hydrogen Selenide, protonated 1A1C3v
93 F Fluorine atom 2PKh
94 Cl Chlorine atom 2PKh
95 Br Bromine atom 2PKh
96 Br- Bromine atom anion 1SKh
97 Br+ Bromine atom cation 3PKh
98 I Iodine atom 2PKh
99 I- Iodine atom anion 1SKh
100 I+ Iodine atom cation 3PKh
101 HF Hydrogen fluoride 1ΣC∞v
102 HF- hydrogen fluoride anion 2ΣC∞v
103 HF+ hydrogen fluoride cation 2ΠC∞v
104 HCl Hydrogen chloride 1ΣC∞v
105 HCl- hydrogen chloride anion 2ΣC∞v
106 HCl+ hydrogen chloride cation 2ΠC∞v
107 HBr hydrogen bromide 1ΣC∞v
108 HBr- hydrogen bromide anion 2ΣC∞v
109 HBr+ hydrogen bromide cation 2ΠC∞v
110 HI Hydrogen iodide 1ΣC∞v
111 HI+ Hydrogen iodide cation   
112 H2Cl+ dihydrogen monochloride cation 1A1C2v
113 H2Br+ protonated hydrogen bromide 2A1C2v
114 H2I+ Iodonium   
115 Ne Neon atom   
116 Kr Krypton atom 1SKh
117 Kr+ Krypton cation 2PKh
118 Xe Xenon atom 1SKh
119 HeLi+ Helium Lithium cation   
120 ArH+ Argon hydride cation 1ΣC∞v
121 KrH+ Protonated Krypton 1ΣC∞v
122 XeH+ Xenon, protonated 1ΣC∞v
123 NaLi lithium sodium 1ΣC∞v
124 Na2 Sodium diatomic 1ΣgD∞h
125 Na2- sodium diatomic anion 2ΣuD∞h
126 LiAl Lithium Aluminum   
127 HBBH Diborane(2) 3ΣGD∞h
128 B2H4 Diborane(4) D2d 1A1D2d
129 B2H6 Diborane 1AgD2h
130 B2H6+ Diborane cation   
131 CaC Calcium monocarbide   
132 GeC Germanium monocarbide 1ΣC∞v
133 SiGe Silicon Germanium   
134 C2H- Ethynyl anion 1ΣC∞v
135 C2H2 Acetylene 1ΣgD∞h
136 C2H2+ acetylene cation 2ΠuD∞h
137 C2H2+ acetylene cation   
138 H2CC- vinylidene anion   
139 HCCH- acetylene anion   
140 HCCH- acetylene anion   
141 Si2H2 disilyne   
142 Si2H2 disilyne   
143 Si2H2 disilyne   
144 Si2H2 disilyne   
145 CH3Li methyl lithium 1A1C3v
146 C2H3 vinyl 2A'Cs
147 C2H3+ vinyl cation 1A1C2V bridging H
148 C2H3+ vinyl cation 1A1C2V HCCH2
149 C2H4 Ethylene 1AgD2h
150 Si2H4 Disilene   
151 Si2H4 Disilene   
152 Si2H4 Disilene   
153 C2H5 Ethyl radical 2A'Cs
154 C2H6 Ethane 1A1gD3d
155 Si2H6 disilane 1EuD3d
156 LiN Lithium Nitride 3ΣC∞v
157 LiP Lithium monophosphide   
158 LiP Lithium monophosphide   
159 MgN Magnesium Nitride   
160 MgN Magnesium Nitride   
161 GaAs Gallium arsenide 3Π 
162 GaAs Gallium arsenide 1Σ 
163 CN Cyano radical 2ΣC∞v
164 SiP Silicon monophosphide 2ΠC∞v
165 N2 Nitrogen diatomic 1ΣgD∞h
166 N2 Nitrogen diatomic   
167 PN Phosphorus mononitride 1ΣC∞v
168 HCN Hydrogen cyanide 1ΣC∞v
169 HCN+ hydrogen cyanide cation 2ΠC∞v
170 HNC+ hydrogen isocyanide cation   
171 HCP+ Phosphaethyne cation   
172 NNH+ Dinitrogen monohydride cation 1ΣC∞v
173 LiNH2 lithium amide   
174 HBNH Boranimine 1ΣC∞v
175 H2NN Isodiazene   
176 CH2NH Methanimine 1A'Cs
177 CH2NH+ Methanimine cation   
178 CHNH2 aminomethylene   
179 CHNH2+ Aminocarbene cation   
180 BH2NH2 Boranamine   
181 CH3NH2 methyl amine 1A'Cs
182 SiH3NH2 Silane, amino   
183 BH3PH3 borane phosphine   
184 BH3NH3 borane ammonia 1A1C3v
185 CH3NH3 methyl ammonium radical 2A1C3v
186 N2H7+ ammonia ammonium dimer   
187 LiSe Lithium monoselenide   
188 CaO Calcium monoxide 1ΣC∞v
189 CaS Calcium sulfide 1ΣC∞v
190 BO boron monoxide 2ΣC∞v
191 GaO Gallium monoxide 2ΣC∞v
192 GaS Gallium monosulfide   
193 CO+ carbon monoxide cation 2ΣC∞v
194 SiO Silicon monoxide 1ΣC∞v
195 SiS silicon monosulfide 1ΣC∞v
196 CSe Carbon monoselenide 1ΣC∞v
197 GeO Germanium monoxide 1ΣC∞v
198 SiSe Silicon Monoselenide   
199 SiSe+ Silicon Monoselenide cation   
200 GeSe Germanium monoselenide   
201 NO Nitric oxide 2ΠC∞v
202 NO- nitric oxide anion 3ΣC∞v
203 NO+ nitric oxide cation 1ΣC∞v
204 PS phosphorus sulfide 2ΣC∞v
205 O2 Oxygen diatomic 3ΣgD∞h
206 O2-- dioxygen dianion   
207 SO Sulfur monoxide 3ΣC∞v
208 SO Sulfur monoxide 1ΣC∞v
209 SO+ sulfur monoxide cation 2ΠC∞v
210 S2 Sulfur diatomic 3ΣgD∞h
211 SeO Selenium monoxide 3ΣC∞v
212 TeO Tellurium monoxide   
213 Se2 Selenium diatomic 3ΣgD∞h
214 Te2 Tellurium diatomic   
215 LiOH lithium hydroxide 1ΣC∞v
216 KOH Potassium hydroxide 1ΣC∞v
217 BeOH beryllium monohydroxide 2A'Cs
218 HBO Boron hydride oxide 1ΣC∞v
219 HBS hydrogen boron sulfide 1ΣC∞v
220 COH Hydroxymethylidyne   
221 HCO Formyl radical 2A'Cs
222 HCO- formyl anion 1A'Cs
223 HCO+ Formyl cation 1ΣC∞v
224 HNO Nitrosyl hydride 1A'Cs
225 HNO+ Nitrosyl hydride cation 2A'Cs
226 HSO+ Sulfur Monoxide, S-protonated   
227 SOH Sulfur Hydroxide   
228 SOH+ Sulfur Monoxide, protonated   
229 H2CO Formaldehyde 1A1C2v
230 H2CO- formaldehyde anion 2A'Cs
231 H2CO- formaldehyde anion   
232 H2CO+ formaldehyde cation 2B2C2v
233 H2CS Thioformaldehyde 1A1C2v
234 H2CS- thioformaldehyde anion   
235 H2CS- thioformaldehyde anion   
236 H2CSe Selenoformaldehyde   
237 H2O2 Hydrogen peroxide 1AC2
238 H2O2 Hydrogen peroxide 1AgC2h
239 H2OO water oxide   
240 HOSH hydrogen thioperoxide   
241 H2Se2 hydrogen diselenide   
242 NH2OH hydroxylamine 1A'Cs
243 NH2OH+ Hydroxylamine cation   
244 NH2SH Thiohydroxylamine   
245 NH2SH Thiohydroxylamine   
246 NH3S sulfidoazane   
247 CH3OH Methyl alcohol 1A'Cs
248 CH3OH+ Methyl alcohol cation 2A"Cs
249 CH3SH Methanethiol 1A'Cs
250 SiH3OH silanol   
251 NH2OH2+ protonated hydroxylamine   
252 NH3OH+ N-protonated hydroxylamine   
253 H5O2+ Dihydroxonium ion 1AC2
254 LiF lithium fluoride 1ΣC∞v
255 LiCl lithium chloride 1ΣC∞v
256 NaF+ sodium fluoride cation 2ΣC∞v
257 LiBr Lithium Bromide 1ΣC∞v
258 LiI Lithium Iodide   
259 NaI Sodium Iodide   
260 LiF+ lithium fluoride cation 2ΠC∞v
261 CaBr Calcium monobromide   
262 BF Boron monofluoride 1ΣC∞v
263 AlF Aluminum monofluoride 1Σ+C∞v
264 GaF Gallium monofluoride 1ΣC∞v
265 AlBr Aluminum monobromide   
266 GaCl Gallium monochloride 1ΣGC∞v
267 AlI Aluminum monoiodide   
268 GaBr Gallium monobromide   
269 CF Fluoromethylidyne 2ΠC∞v
270 SiCl Clorosilylidyne 2ΠC∞v
271 CBr Carbon monobromide 2ΠC∞v
272 GeF Germanium monofluoride 2ΠC∞v
273 GeCl Germanium monochloride 2ΠC∞v
274 GeCl+ Germanium monochloride cation   
275 SiBr Silicon monobromide 2ΠC∞v
276 SiBr+ Silicon monobromide cation   
277 NCl nitrogen monochloride 3ΣC∞v
278 PBr Phosphorus monobromide   
279 ClO Monochlorine monoxide 2ΠC∞v
280 ClO+ chlorine monoxide cation 3ΣC∞v
281 SF Monosulfur monofluoride 2ΠC∞v
282 SF+ sulfur monofluoride cation 3ΣC∞v
283 SCl+ sulfur monochloride cation 3ΣgC∞v
284 BrO Bromine monoxide 2ΠC∞v
285 BrO+ Bromine monoxide cation   
286 SBr Sulfur monobromide radical   
287 SBr+ Sulfur monobromide cation   
288 IO Iodine monoxide   
289 SeBr Selenium monobromide   
290 BrCl Bromine monochloride 1ΣC∞v
291 F2 Fluorine diatomic 1ΣgD∞h
292 F2+ flourine diatomic cation 2ΠgD∞h
293 ClF Chlorine monofluoride 1Σ+C∞v
294 ClF+ clorine monofluoride cation 2ΠC∞v
295 Cl2+ chlorine diatomic cation 2ΠgD∞h
296 BrF Bromine monofluoride 1ΣC∞v
297 IF Iodine monofluoride 1ΣC∞v
298 Br2 Bromine diatomic 1ΣgD∞h
299 Br2- bromine diatomic anion 2ΣuD∞h
300 Br2+ bromine diatomic cation 2ΠgD∞h
301 ICl Iodine monochloride 1ΣC∞v
302 IBr Iodine monobromide 1ΣC∞v
303 I2 Iodine diatomic 1ΣgD∞h
304 I2+ Iodine diatomic cation 2ΠgD∞v
305 HCF Fluoromethylene 1A'Cs
306 HCF Fluoromethylene 3A"Cs
307 HSiF fluorosilylene   
308 HSiCl Chlorosilylene   
309 HSiBr monobromosilylene   
310 HOF Hypofluorous acid 1A'Cs
311 HOCl hypochlorous acid 1A'Cs
312 HOCl+ hypochlorous acid cation   
313 HOI Hypoiodous acid   
314 F2H+ Fluorine, protonated 1A'Cs
315 ClFH+ Chlorine fluoride, F-protonated   
316 FClH+ Chlorine fluoride, Cl-protonated   
317 Cl2H+ Chlorine, protonated 1A'Cs
318 CH2Br bromomethyl radical   
319 CH2F fluoromethyl radical 2ACs
320 CH2F+ fluoromethyl cation   
321 CH2Cl+ chloromethyl cation   
322 CH2Cl chloromethyl radical 2A'Cs
323 CH2Cl chloromethyl radical 2B1C2v
324 NH2Cl chloramine 1A'Cs
325 CH3F+ methyl fluoride cation   
326 CH3F Methyl fluoride 1A1C3v
327 CH3Cl Methyl chloride 1A1C3v
328 CH3Cl+ Methyl chloride cation   
329 SiH3F monofluorosilane 1A1C3v
330 SiH3Cl chlorosilane 1A1C1
331 CH3Br methyl bromide 1A1C3v
332 GeH3F monofluorogermane   
333 GeH3Cl monochlorogermane   
334 CH3I methyl iodide 1A1C3v
335 SiH3I Silyl Iodide   
336 NH3Cl+ protonated monochloroammonia   
337 CH3ClH+ methyl chloride, protonated   
338 NH4Cl Ammonium chloride   
339 LiNe+ Lithium Neon cation   
340 Ar2 Argon diatomic 1SgD∞h
341 C3 carbon trimer 1ΣgD∞h
342 C3 carbon trimer 1A1C2v
343 SiC2 Silicon dicarbide   
344 C3H4 cyclopropene 1A1C2v
345 CH2CCH2 allene 1A1D2d
346 CH3CCH propyne 1A'C3v
347 C3H6 Cyclopropane 1A1'D3h
348 CH2CHCH3 Propene 1A'Cs
349 C3H7 n-Propyl radical 2A"C1
350 CH3CHCH3 Isopropyl radical 2AC2
351 C3H8 Propane 1A1C2v
352 Si3H8 trisilane   
353 ZnCN Zinc monocyanide 2ΣC∞v
354 ZnNC Zinc isocyanide 2ΣC∞v
355 AlCN Aluminum monocyanide   
356 AlNC Aluminum isocyanide   
357 CNN Diazocarbene   
358 HN3 hydrogen azide 1A'Cs
359 HN3+ Hydrazoic acid cation   
360 HNCNH diiminomethane 1AC2
361 HNNNH+ 1,2-Triazadienium   
362 NH2NN+ hydrazoic acid, protonated   
363 CH3CN Acetonitrile 1A1C3v
364 CH3CN- acetonitrile anion 2EC3v
365 CH3CN- acetonitrile anion 2A'Cs
366 CHNCH2 2H-Azirine   
367 CHNHCH 1H-Azirine   
368 H2CCNH Ethenimine   
369 H2CNCH methyleneaminomethylene   
370 HCCNH2 Ethynamine   
371 HCNCH2+ 2H-Azirine cation   
372 NH2CNH+ cyanamide, cn protonated   
373 NH3CN+ cyanamide, amine protonated   
374 C2H6N+ aziridine, protonated 1A1C2v
375 CH3CH2NH2 Ethylamine   
376 Na2S Sodium sulfide   
377 Na2S Sodium sulfide   
378 LiO2 Lithium dioxide   
379 NaO2 Sodium superoxide   
380 NCO isocyanato radical 2ΠC∞v
381 N2O Nitrous oxide 1ΣC∞v
382 CO2 Carbon dioxide 1ΣgD∞h
383 OCS Carbonyl sulfide 1ΣC∞v
384 CS2 Carbon disulfide 1ΣgD∞h
385 GeO2 Germanium dioxide 1ΣgD∞h
386 OCSe Carbonyl selenide 1ΣC∞v
387 SCSe Carbon sulfide selenide   
388 SCTe Carbon sulfide Telluride   
389 NO2 Nitrogen dioxide 2A1C2v
390 NSO sulfinyl amidogen   
391 SNO Nitrogen oxide sulfide   
392 SO2 Sulfur dioxide 1A1C2v
393 SSO Disulfur monoxide 1A'Cs
394 S3 Sulfur trimer 1A1C2v
395 S3 Sulfur trimer   
396 SeO2 Selenium dioxide 1A1C2v
397 TeO2 Tellurium Dioxide   
398 HCCO ketenyl radical 2ΠC∞v
399 HCCO ketenyl radical 2A"Cs
400 HCNO fulminic acid 1ΣC∞v
401 HNCS Isothiocyanic acid   
402 HSCN thiocyanic acid 1A'Cs
403 HOCO Hydrocarboxyl radical 1A'cis
404 HOCO Hydrocarboxyl radical 1A'trans
405 O3H+ protonated ozone 1A'Cs
406 O3H+ protonated ozone   
407 C2H2O Oxirene 1A1C2v
408 CH2CO Ketene 1A1C2v
409 CH2CS Thioketene   
410 Be(OH)2 Beryllium hydroxide   
411 Be(OH)2 Beryllium hydroxide   
412 HCOOH Formic acid 1A'Cs
413 HCOOH Formic acid   
414 BH3CO Borane carbonyl 1A1C3v
415 CH2COH+ ketene, protonated   
416 HOCHNH hydroxymethylimine 1A'CS H all up
417 CHSNH2 thioformamide   
418 NHCHSH Methanimidothioic acid   
419 C2H4O Ethylene oxide 1A1C2v
420 C2H4O+ ethylene oxide cation   
421 CH3CHO Acetaldehyde 1A'Cs
422 CH3CHO+ acetaldehyde cation   
423 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
424 C2H4S Thiirane 1A1C2v
425 CH2CHSH Ethenethiol   
426 CH3CHS Thioacetaldehyde 1A'C1
427 NH2CHOH+ Formamide, O-protonated   
428 CH3SSH Hydrogen methyl disulfide   
429 HSCH2SH Methanedithiol   
430 C2H4OH+ ethylene oxide, protonated 1A'Cs
431 NH2CH2OH aminomethanol   
432 CH3CH2OH Ethanol 1A'Cs
433 CH3OCH3 Dimethyl ether 1A1C2v
434 CH3CH2SH ethanethiol 1A'Cs
435 CH3CH2SH ethanethiol 1AC1
436 CH3SCH3 Dimethyl sulfide 1A1C2v
437 CH3SCH3+ dimethyl sulfide cation   
438 BrCN Cyanogen bromide 1ΣC∞v
439 ICN Cyanogen iodide 1ΣC∞v
440 FBO Boron monofluoride monoxide   
441 BeBr2 Beryllium bromide   
442 CaBr2 Calcium dibromide   
443 FNO Nitrosyl fluoride 1A'Cs
444 ClNO Nitrosyl chloride 1A'Cs
445 FSN Thiazyl fluoride 1A'Cs
446 OPCl Phosphorus oxychloride   
447 INO Nitrosyl iodide 1A'Cs
448 CF2 Difluoromethylene 1A1D∞h
449 SiF2 Silicon difluoride 1A1C2v
450 GeCl2 Germanium dichloride 1A1C2v
451 FOO+ Fluorine dioxide cation   
452 OClO Chlorine dioxide 2B1D∞h
453 OClO- Chlorine dioxide anion 1A'Cs
454 BrOO Bromine dioxide   
455 OBrO Bromine dioxide radical 2B1C2v
456 PF2 Phosphorus difluoride   
457 PF2+ Phosphorus difluoride cation   
458 SF2 sulfur difluoride 1A1C2v
459 SeF2 Selenium difluoride   
460 SeCl2 Selenium Dichloride   
461 SBr2 Sulfur dibromide   
462 SeBr2 Selenium dibromide   
463 Br3- tribromide anion   
464 I3- triiodide   
465 SFCl Sulfur chloride fluoride   
466 HCCF Fluoroacetylene 1ΣC∞v
467 CHF2 difluoromethyl radical 2ACs
468 CHF2+ difluoromethyl cation   
469 CHFCl Chlorofluoromethyl radical   
470 CHFCl+ Chlorofluoromethyl cation   
471 CHCl2+ dichloromethyl cation   
472 CHBr2 dibromomethyl radical   
473 NHF2 difluoramine   
474 NHCl2 dichloroamine   
475 CH2F2 Methane, difluoro- 1A1C2v
476 SiH2F2 difluorosilane   
477 CH2Cl2 Methylene chloride 1A1C2v
478 CH2BrCl Methane, bromochloro- 1A'Cs
479 CH2FI fluoroiodomethane   
480 CH2Br2 dibromomethane 1A1C2v
481 CH2ClI chloroiodomethane   
482 CH2BrI bromoiodomethane   
483 CH2I2 Diiodomethane   
484 CH3MgBr Methyl Magnesium Bromide   
485 CH2CHF Ethene, fluoro- 1A'Cs
486 C2H3I Vinyl iodide   
487 CH2FOH fluoromethanol   
488 C2H5Br Ethyl bromide 1A'Cs
489 C2H5I Ethyl iodide   
490 XeF2 Xenon difluoride   
491 C4 Carbon tetramer 3ΣgD∞h
492 C4 Carbon tetramer   
493 C4H2+ diacetlyene cation 2ΠgD∞h
494 C4H4 Tetrahedrane   
495 C4H6 1-Methylcyclopropene 1AC1
496 CH2CHCH2CH3 1-Butene 1AC1
497 CH3CH2CH2CH3 Butane 1AgAnti
498 As4 Arsenic tetramer 1A1Td
499 H2CNCN cyanamide, methylene   
500 HNCCNH Ethenediimine   
501 C2H5CN ethyl cyanide 1A'Cs
502 H2NCHCHNH2 diaminoethylene   
503 N(SiH3)3 trisilylamine   
504 K2O2 dipotassium dioxide   
505 ONNO NO dimer 1Agtrans C2H
506 ONNO NO dimer 1A1cis C2V
507 CS3-- Carbonotrithioate   
508 SO3 Sulfur trioxide 1A1'D3h
509 SO3-- Sulfate dianion   
510 S4 Sulfur tetramer   
511 S4 Sulfur tetramer   
512 S4 Sulfur tetramer   
513 TeO3 Tellurium trioxide   
514 HNO3 Nitric acid 1A'Cs
515 C3H2O Propadienal   
516 C3H2O Propadienal   
517 C2H2O2 Ethanedial 1AgC2h
518 C2H3NO Nitrosoethylene   
519 CH3NCO methylisocyante   
520 HOCH2CN cyanomethanol   
521 CH3NO2 Methane, nitro- 1A'Cs
522 H3AlO3 Aluminum hydroxide   
523 CH2CHCHO Acrolein 1A'Cs
524 CH2CHCHO Acrolein   
525 CH2C(OH)NH2 1-amino vinyl alchohol   
526 CH3C(OH)=NH Ethaninidic acid   
527 CH3CSNH2 Ethanethioamide   
528 CH3CH2CHO Propanal 1A'Cs
529 CH3COCH3 Acetone 1A1C2v
530 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
531 C3H7OH 1-Propanol   
532 Li2F2 Lithium fluoride dimer   
533 CF2O Carbonic difluoride 1A1C2v
534 CF2O+ Carbonic difluoride cation   
535 BF3+ boron trifluoride cation   
536 BClF2 Chlorodifluoroborane   
537 BCl3 Borane, trichloro- 1A1'D3h
538 BCl3+ Boron Trichloride cation   
539 GaF3 Gallium trifluoride 1A1'D3h
540 GaCl3 Gallium trichloride 1A1'D3h
541 CF2Cl difluorochloromethyl radical   
542 CFCl2 dichlorofluoromethyl radical   
543 CBr3 tribromomethyl radical   
544 SSCl2 Thiothionyl chloride   
545 NF3 Nitrogen trifluoride 1A1C3v
546 NCl3 nitrogen trichloride 1A1C3v
547 SbF3 Antimony Trifluoride   
548 SbCl3 Antimony Trichloride   
549 NBr3 Nitrogen Tribromide 1A1C3v
550 NI3 Nitrogen triiodide   
551 PI3 Phosphorus triiodide   
552 IF3 iodone trifluoride   
553 HClO3 Chloric Acid 1A'Cs
554 HClO3 Chloric Acid 1AC1
555 CHF3 Methane, trifluoro- 1A1C3v
556 SiHF3 trifluorosilane   
557 CHBrF2 Methane, bromodifluoro- 1A'Cs
558 CHFClBr fluorochlorobromomethane 1AC1
559 CHBrCl2 Methane, bromodichloro- 1A'Cs
560 CHF2I difluoroiodomethane   
561 CHBr2F dibromofluoromethane   
562 CHFClI fluorochloroiodomethane   
563 AsF3H+ Arsenic trifluoride, protonated   
564 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
565 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
566 C2H4F2 1,2-difluoroethane 1AgC2H anti
567 C2H4F2 1,2-difluoroethane 1AC2 gauche
568 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
569 CH2BrCH2Cl 1-bromo-2-chloroethane   
570 CH2BrCH2Cl 1-bromo-2-chloroethane   
571 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
572 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
573 CH2CHCH2F Allyl Fluoride   
574 CH2CHCH2F Allyl Fluoride   
575 CH3CHCHF trans-1-Fluoro-1-propene   
576 CH2FCH2OH 2-fluoroethanol   
577 CH2FCH2CH3 1-Fluoropropane   
578 CH3CHFCH3 2-Fluoropropane 1A'Cs
579 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
580 B5H9 pentaborane9   
581 C5H4 pentatetraene   
582 C5H8 Bicyclo[1.1.1]pentane   
583 C4H5N Pyrrole 1A1C2v
584 C3O2 Carbon suboxide 1ΣGD∞h
585 B2O3 diboron trioxide   
586 B2O3 diboron trioxide   
587 CHOOCHO diformyl ether   
588 C3H3NO Isoxazole 1A'Cs
589 C3H3NS Thiazole   
590 C4H4O Furan 1A1C2
591 C4H4Se selenophene   
592 HCOOC2H5 Ethyl formate 1A'Cs
593 C2H6O2S Dimethyl sulfone 1A1C2v
594 C4H8S Thiophene, tetrahydro- 1AC1
595 C4H10O Ethoxy ethane 1A1C2v
596 C4H10O Methyl propyl ether 1AC1
597 C4H9SH 1-Butanethiol   
598 CF3Cl Methane, chlorotrifluoro- 1A1C3v
599 CF2Cl2 difluorodichloromethane 1A1C2v
600 CF3Br Bromotrifluoromethane 1A1C3v
601 GeF4 Germanium tetrafluoride 1A1Td
602 CCl4 Carbon tetrachloride 1A1Td
603 CBrCl2F bromodichlorofluoromethane   
604 CBr2ClF dibromochlorofluoromethane   
605 CBr2Cl2 dibromodichloromethane 1A1C2v
606 CCl3I trichloroiodomethane   
607 CFClBrI fluorochlorobromoiodomethane   
608 CBr3Cl tribromochloromethane 1A1C3v
609 CF2I2 difluorodiiodomethane   
610 CBr4 Carbon tetrabromide 1A1Td
611 CCl2I2 dichlorodiiodomethane   
612 GeBr4 Germanium tetrabromide   
613 CI4 tetraiodomethane   
614 SiI4 silicon tetraiodide   
615 SF4 Sulfur tetrafluoride 1A1C2v
616 SeF4 Selenium tetrafluoride   
617 SCl4 Sulfur tetrachloride   
618 CH2ClCCCl 1,3-dichloropropyne   
619 CHCl2CCH 3,3-dichloropropyne   
620 CHCl2CHO dichloroacetaldehyde   
621 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
622 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
623 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
624 CH2FCH2CH2F 1,3-difluoropropane   
625 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
626 XeF4 Xenon tetrafluoride   
627 C2H2N2O Furazan   
628 C6H6 Prismane   
629 C6H6 1,2,4,5-Hexatetraene 1AgC2h
630 C6H6 Benzene 1A1gD6h
631 C6H6 Dewar Benzene   
632 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
633 N2O4 Dinitrogen tetroxide 1AgD2d
634 C3H2O3 vinylene carbonate   
635 C4H6O2 γ–Butyrolactone 1AC1
636 C3H6O3 1,3,5-Trioxane 1A1C1
637 C4H8O2 Ethyl acetate 1A'Cs
638 C5H10O 3-Pentanone 1A1C2v
639 C4F2 difluorobutadiyne   
640 C2ClF3 Ethene, chlorotrifluoro-   
641 C2Br4 tetrabromoethene   
642 SiF5- silicon pentafluoride anion   
643 PF5 Phosphorus pentafluoride 1A1'D3h
644 IF5 pentafluoroiodine   
645 CH2ClCCl3 1,1,1,2-tetrachloroethane   
646 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
647 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
648 CH(CN)3 tricyanomethane   
649 HN=C=C(CN)2 Dicyanoketenimine   
650 C5H4O2 furfural 1A'OCCO cis
651 C5H4O2 furfural 1A'OCCO trans
652 C6H12O Oxepane   
653 F2CCCF2 tetrafluoroallene   
654 SF6 Sulfur Hexafluoride 1A1GOh
655 C8H8 cubane 1A1GOh
656 C6H5CHO benzaldehyde 1A'Cs
657 C2Cl6 hexachloroethane 1A1gD3d
658 C6H4F2 1,4-difluorobenzene 1AgD2h
659 C3F6 hexafluoropropene   
660 C8H18O 1-Octanol   
661 C10H10 bullvalene   
662 B12H12-- Dodecahydrododecaborate(2-)   
663 C13H10 Fluorene   

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 anion h-  
5 H+ Hydrogen atom cation h+  
6 D2 Deuterium diatomic d2  
7 H2 Hydrogen diatomic h2  
8 H2- hydrogen diatomic anion h2-  
9 H2+ Hydrogen cation h2+  
10 HD Deuterium hydride hd  
11 H3+ hydrogen trimer cation h3+  
12 He- Helium atom anion he-  
13 HeH Helium hydride heh  
14 Li Lithium atom li  
15 Li- Lithium atom anion li-  
16 Li+ Lithium atom cation li+  
17 Na Sodium atom na  
18 Na- Sodium atom anion na-  
19 Na+ Sodium atom cation na+  
20 K- Potassium atom anion k-  
21 K+ Potassium atom cation k+  
22 Cu Copper atom cu  
23 Cu- Copper atom anion cu-  
24 Cu+ Copper atom cation cu+  
25 LiH Lithium Hydride lih  
26 LiH- lithium hydride anion lih-  
27 LiH+ lithium hydride cation lih+  
28 NaH sodium hydride nah  
29 NaH- sodium hydride anion nah-  
30 NaH+ sodium hydride cation nah+  
31 KH+ Potassium hydrogen cation kh+  
32 CuH Copper monohydride cuh  
33 Be Beryllium atom be  
34 Be- Beryllium atom anion be-  
35 Be+ Beryllium atom cation be+  
36 Mg Magnesium atom mg  
37 Mg- Magnesium atom anion mg-  
38 Mg+ Magnesium atom cation mg+  
39 Ca Calcium atom ca  
40 Ca- Calcium atom anion ca-  
41 Ca+ Calcium atom cation ca+  
42 Zn Zinc atom zn  
43 Zn- Zinc atom anion zn-  
44 Zn+ Zinc atom cation zn+  
45 BeH beryllium monohydride beh  
46 BeH- berylium monohydride anion beh-  
47 BeH+ beryllium monohydride cation beh+  
48 MgH- magnesium monohydride anion mgh-  
49 MgH+ magnesium monohydride cation mgh+  
50 CaH Calcium monohydride cah  
51 CaH+ Calcium monohydride cation cah+  
52 TiH Titanium monohydride tih  
53 ZnH Zinc monohydride znh  
54 BeH2 beryllium dihydride beh2  
55 MgH2 magnesium dihydride mgh2  
56 CaH2 Calcium Hydride cah2  
57 ZnH2 Zinc hydride znh2  
58 B Boron atom b  
59 B- Boron atom anion b-  
60 B+ Boron atom cation b+  
61 Al Aluminum atom al  
62 Sc Scandium atom sc  
63 Sc+ Scandium cation sc+  
64 BH Boron monohydride bh  
65 BH- boron monohydride anion bh-  
66 BH+ boron monohydride cation bh+  
67 AlH aluminum monohydride alh  
68 AlH- aluminum monohydride anion alh-  
69 AlH+ aluminum monohydride cation alh+  
70 ScH Scandium monohydride sch  
71 ScH+ Scandium monohydride cation sch+  
72 BH2 boron dihydride bh2  
73 BH2- boron dihydride anion bh2-  
74 BH2+ Boron dihydride cation bh2+  
75 AlH2 aluminum dihydride alh2  
76 AlH2- aluminum dihydride anion alh2-  
77 AlH2+ aluminum dihydride cation alh2+  
78 BH3 boron trihydride bh3  
79 BH3- boron trihydride anion bh3-  
80 AlH3 aluminum trihydride alh3  
81 AlH3+ aluminum trihydride cation alh3+  
82 ScH3 Scandium trihydride sch3  
83 GaH3 Gallium trihydride gah3  
84 BH4 borohydride bh4  
85 AlH4- Aluminum tetrahydride anion alh4-  
86 C- Carbon atom anion c-  
87 C+ Carbon atom cation c+  
88 Si Silicon atom si  
89 Si+ Silicon atom cation si+  
90 Ti Titanium atom ti  
91 Ti- Titanium atom anion ti-  
92 Ti+ Titanium atom cation ti+  
93 CH- methylidyne anion ch-  
94 CH+ Methylidyne cation ch+  
95 SiH- silicon monohydride anion sih-  
96 SiH+ silicon monohydride cation sih+  
97 GeH+ Germaniun monohyrdide cation geh+  
98 CH2 Methylene ch2  
99 CH2+ methylene cation ch2+  
100 SiH2 silicon dihydride sih2  
101 SiH2- silicon dihydride anion sih2-  
102 SiH2+ silicon dihydride cation sih2+  
103 GeH2- germylene anion geh2-  
104 CH3- methyl anion ch3-  
105 CH3+ methyl cation ch3+  
106 SiH3- Silyl anion sih3-  
107 CD4 methane-d4 cd4  
108 CH2D2 methane-d2 ch2d2  
109 CH3D methane-d ch3d  
110 CH4- Methane anion ch4-  
111 CH4+ Methane cation ch4+  
112 CHD3 methane-d3 chd3  
113 SiH4+ Silane cation sih4+  
114 N- Nitrogen atom anion n-  
115 N+ Nitrogen atom cation n+  
116 P- Phosphorus atom anion p-  
117 P+ Phosphorus atom cation p+  
118 V Vanadium atom v  
119 V+ Vanadium atom cation v+  
120 NH Imidogen nh  
121 NH- Imidogen anion nh-  
122 NH+ imidogen cation nh+  
123 PH- phosphorus monohydride anion ph-  
124 PH+ phosphorus monohydride cation ph+  
125 AsH+ Arsenic monohydride cation ash+  
126 ND2 Amidogen-d2 nd2  
127 NH2- amino anion nh2-  
128 PH2 Phosphino radical ph2  
129 PH2- Phosphino anion ph2-  
130 PH2+ Phosphino cation ph2+  
131 AsH2 Arsenic dihydride ash2  
132 AsH2+ Arsenic dihydride cation ash2+  
133 ND3 Ammonia-d3 nd3  
134 NH3- Ammonia anion nh3-  
135 NH3+ ammonia cation nh3+  
136 NH4+ ammonium cation nh4+  
137 PH4+ phosphonium cation ph4+  
138 O- Oxygen atom anion o-  
139 O+ Oxygen atom cation o+  
140 S Sulfur atom s  
141 S- Sulfur atom anion s-  
142 S+ Sulfur atom cation s+  
143 Cr Chromium atom cr  
144 DO Hydroxyl-d od  
145 OH- hydroxide anion oh-  
146 DS Mercapto-d ds  
147 HS Mercapto radical hs  
148 CrH+ Chromium hydride cation crh+  
149 D2O Deuterium oxide d2o  
150 D2S Hydrogen sulfide-d2 d2s  
151 H2S Hydrogen sulfide h2s  
152 H2S- Hydrogen sulfide anion h2s-  
153 H2S+ Hydrogen sulfide cation h2s+  
154 H3O+ hydronium cation h3o+  
155 F- Fluorine atom anion f-  
156 F+ Fluorine atom cation f+  
157 Cl- Chlorine atom anion cl-  
158 Cl+ Chlorine atom cation cl+  
159 Mn Manganese atom mn  
160 DF Hydrofluoric acid-d df  
161 DCl Hydrochloric acid-d dcl  
162 H2F+ dihydrogen fluoride cation h2f+  
163 Ne Neon atom ne  
164 Ne- Neon atom anion ne-  
165 Ne+ Neon atom cation ne+  
166 Ar Argon atom ar  
167 Ar- Argon atom anion ar-  
168 Ar+ Argon atom cation ar+  
169 Fe Iron atom fe  
170 NeH neon hydrogen neh  
171 NeH+ neon hydrogen cation neh+  
172 H2Ar H2 Ar dimer h2ar  
173 Co Cobalt atom cobalt  
174 Ni Nickel atom ni  
175 Li2 Lithium diatomic li2  
176 Li2- lithium diatomic anion li2-  
177 Li2+ lithium diatomic cation li2+  
178 NaLi- lithium sodium anion lina-  
179 NaLi+ lithium sodium cation lina+  
180 LiK Lithium Potassium lik  
181 Na2+ sodium diatomic cation na2+  
182 NaK Sodium Potassium nak  
183 NaK+ Sodium Potassium diatomic cation nak+  
184 K2 Potassium diatomic k2  
185 Cu2 Copper diatomic cu2  
186 LiBe Lithium Beryllium libe  
187 LiMg Lithium magnesium limg  
188 NaBe Sodium Beryllium nabe  
189 NaMg Sodium Magnesium namg  
190 Be2 Beryllium diatomic be2  
191 Be2- Beryllium diatomic anion be2-  
192 Be2+ Beryllium diatomic cation be2+  
193 BeMg Beryllium Magnesium bemg  
194 Mg2 Magnesium diatomic mg2  
195 Mg2- magnesium diatomic anion mg2-  
196 Mg2+ magnesium diatomic cation mg2+  
197 Ca2 Calcium diatomic ca2  
198 LiB Lithium boride lib  
199 NaAl Sodium aluminum naal  
200 BeB Beryllium monoboride beb  
201 B2 Boron diatomic b2  
202 B2- Boron diatomic anion b2-  
203 B2+ Boron diatomic cation b2+  
204 BAl Boron Aluminum bal  
205 Al2 Aluminum diatomic al2  
206 Al2- aluminum diatomic anion al2-  
207 Al2+ aluminum diatomic cation al2+  
208 BGa Boron Gallium bga  
209 AlGa Aluminum Gallium alga  
210 Ga2 Gallium diatomic ga2  
211 LiBH4 Lithium borohydride libh4  
212 HBHHBH Diborane(4) C2V hbhhbh  
213 Al2H6 dialane al2h6  
214 Ga2H6 digallane ga2h6  
215 LiC Lithium Carbide lic  
216 BeC Beryllium Carbide bec  
217 BC boron monocarbide bc  
218 BC- boron monocarbide anion bc-  
219 BC+ boron monocarbide cation bc+  
220 AlC Aluminum carbide alc  
221 BSi Boron silicide bsi  
222 C2 Carbon diatomic c2  
223 C2- carbon diatomic anion c2-  
224 C2+ carbon diatomic cation c2+  
225 SiC silicon monocarbide sic  
226 SiC- silicon monocarbide anion sic-  
227 SiC+ silicon monocarbide cation sic+  
228 Si2 Silicon diatomic si2  
229 Si2- silcon diatomic anion si2-  
230 Si2+ silcon diatomic cation si2+  
231 Ge2 Germanium diatomic ge2  
232 C2H Ethynyl radical c2h  
233 C2H+ Ethynyl cation c2h+  
234 ZnCH2 Zinc methylene znch2  
235 CCH2 vinylidene vinylidene  
236 CuCH3 monomethyl copper cuch3  
237 ZnCH3 Zinc monomethyl znch3  
238 CH2BH methyleneborane ch2bh  
239 C2H3- vinyl anion c2h3-  
240 C2H4- Ethylene anion c2h4-  
241 C2H4+ Ethylene cation c2h4+  
242 CH3CH methylmethylene ch3ch  
243 CH2SiH2 silaethylene ch2sih2  
244 CH3BH2 methylborane ch3bh2  
245 C2H5- Ethyl anion c2h5-  
246 C2H5+ Ethyl cation c2h5+  
247 C2H6+ ethane cation c2h6+  
248 CH3SiH3 methyl silane ch3sih3  
249 GeH3CH3 methyl germane geh3ch3  
250 C2H7+ Ethane, protonated c2h7+  
251 LiN+ Lithium Nitride cation lin+  
252 BeN Beryllium mononitride ben  
253 BeN- Beryllium mononitride anion ben-  
254 BeN+ Beryllium mononitride cation ben+  
255 BN- boron nitride anion bn-  
256 AlN- aluminum mononitride anion aln-  
257 AlN+ aluminum mononitride cation aln+  
258 BP Boron monophosphide bp  
259 AlP Aluminum monophosphide alp  
260 GaN Gallium mononitride gan  
261 GaP Gallium monophosphide gap  
262 BN boron nitride bn  
263 BN+ boron nitride cation bn+  
264 AlN Aluminum nitride aln  
265 CN- cyanide anion cn-  
266 CN+ Cyano cation cn+  
267 CP Carbon monophosphide cp  
268 CP- carbon monophosphide anion cp-  
269 CP+ carbon monophosphide cation cp+  
270 SiN Silicon nitride sin  
271 SiN- silicon mononitride anion sin-  
272 SiN+ silicon mononitride cation sin+  
273 SiP- Silicon monophosphide anion sip-  
274 SiP+ Silicon monophosphide cation sip+  
275 TiN Titanium mononitride tin  
276 N2- nitrogen diatomic anion n2-  
277 N2+ diatomic nitrogen cation n2+  
278 PN- phosphorus nitride anion pn-  
279 PN+ phosphorus nitride cation pn+  
280 P2 Phosphorus diatomic p2  
281 P2- phosphorus diatomic anion p2-  
282 P2+ phosphorus diatomic cation p2+  
283 AsN Arsenic mononitride asn  
284 AsP Arsenic monophosphide asp  
285 SbN Antimony nitride sbn  
286 As2 Arsenic diatomic as2  
287 HNB hydrogen nitrogen boron hnb  
288 HNC hydrogen isocyanide hnc  
289 HCN- Hydrogen cyanide anion hcn-  
290 HCP Phosphaethyne hcp  
291 NNH Dinitrogen monohydride nnh  
292 HPO Hydrogen phosphorus oxide hpo  
293 HPO+ Hydrogen phosphorus oxide cation hpo+  
294 CNH2 Aminomethylidyne radical cnh2  
295 CNH2+ N-protonated hydrogen isocyanide cnh2+  
296 H2CN Dihydrogen cyanide radical h2cn  
297 H2CN+ hydrocyanonium cation h2cn+  
298 HCNH methyleneazane hcnh  
299 HCNH+ N-protonated HCN hcnh+  
300 N2H2 (E)-diazene n2h2  
301 N2H2 (Z)-Diazene n2h2z  
302 N2H2+ trans-diazene cation n2h2+  
303 CH2PH Phosphaethene ch3p  
304 CH2NH2+ methyleneamine cation ch2nh2+  
305 N2H4 Hydrazine n2h4  
306 N2H4+ hydrazine cation n2h4+  
307 P2H4 Diphosphine p2h4  
308 CH3NH2+ methyl amine cation ch3nh2+  
309 CH3PH2 Methyl phosphine ch3ph2  
310 N2H5+ protonated hydrazine n2h5+  
311 CH3NH3+ protonated methylamine ch3nh3+  
312 CH3PH3+ methyl phosphine, protonated ch3ph3+  
313 NH3NH3 Ammonia Dimer nh3nh3  
314 LiO lithium oxide lio  
315 LiO- lithium oxide anion lio-  
316 LiO+ lithium oxide cation lio+  
317 LiS Lithium monosulfide lis  
318 LiS+ Lithium sulfide cation lis+  
319 NaO sodium monoxide nao  
320 NaO- sodium oxide anion nao-  
321 NaO+ sodium oxide cation nao+  
322 KO Potassium monoxide ko  
323 KO+ Potassium monoxide cation ko+  
324 NaS Sodium sulfide nas  
325 CuO Copper Monoxide cuo  
326 BeO beryllium oxide beo  
327 BeO- Beryllium monoxide anion beo-  
328 BeO+ Beryllium monoxide cation beo+  
329 BeS beryllium sulfide bes  
330 MgO magnesium oxide mgo  
331 MgO- magnesium oxide anion mgo-  
332 MgO+ magnesium oxide cation mgo+  
333 MgS magnesium sulfide mgs  
334 MgS- magnesium sulfide anion mgs-  
335 MgS+ magnesium sulfide cation mgs+  
336 ZnO zinc monoxide zno  
337 ZnS Zinc sulfide zns  
338 BeS- Beryllium monosulfide anion bes-  
339 BeS+ Beryllium monosulfide cation bes+  
340 BO- boron monoxide anion bo-  
341 AlO Aluminum monoxide alo  
342 AlO- Aluminum monoxide anion alo-  
343 AlO+ aluminum monoxide cation alo+  
344 BS boron sulfide bs  
345 BS- boron monosulfide anion bs-  
346 BS+ boron monosulfide cation bs+  
347 AlS Aluminum sulfide als  
348 AlS- aluminum monosulfide anion als-  
349 AlS+ aluminum monosulfide cation als+  
350 ScO Scandium monoxide sco  
351 BO+ boron monoxide cation bo+  
352 CO Carbon monoxide co  
353 CO- carbon monoxide anion co-  
354 CS carbon monosulfide cs  
355 CS- carbon monosulfide anion cs-  
356 CS+ carbon monosulfide cation cs+  
357 SiO- silicon monoxide anion sio-  
358 SiO+ silicon monoxide cation sio+  
359 SiS- silicon monosulfide anion sis-  
360 SiS+ silicon monosulfide cation sis+  
361 TiO Titanium monoxide tio  
362 CSe- Carbon monoselenide anion cse-  
363 CSe+ Carbon monoselenide cation cse+  
364 GeO+ Germanium monoxide cation geo+  
365 GeS Germanium monosulfide ges  
366 NS Mononitrogen monosulfide ns  
367 NS- nitrogen sulfide anion ns-  
368 NS+ nitrogen sulfide cation ns+  
369 PO Phosphorus monoxide po  
370 PO- phosphorus monoxide anion po-  
371 PO+ phosphorus monoxide cation po+  
372 PS- phosphorus monosulfide anion ps-  
373 PS+ phosphorus monosulfide cation ps+  
374 VO Vanadium monoxide vo  
375 AsO Arsenic monoxide aso  
376 NSe Nitrogen monoselenide nse  
377 AsS Arsenic monosulfide ass  
378 PSe Phosphorus monoselenide pse  
379 AsSe Arsenic monoselenide asse  
380 O2- oxygen diatomic anion o2-  
381 O2+ diatomic oxygen cation o2+  
382 SO- sulfur monoxide anion so-  
383 S2- sulfur diatomic anion s2-  
384 S2+ sulfur diatomic cation s2+  
385 SeO- selenium monoxide anion seo-  
386 SeO+ selenium monoxide cation seo+  
387 SeS Selenium monosulfide ses  
388 SeS- selenium monosulfide anion ses-  
389 SeS+ selenium monosulfide cation ses+  
390 Se2- selenium diatomic anion se2-  
391 Se2+ selenium diatomic cation se2+  
392 NaOH sodium hydroxide naoh  
393 MgOH magnesium hydroxide mgoh  
394 CaOH Calcium monohydroxide caoh  
395 COH+ Carbon Monoxide, protonated coh+  
396 HCS Thioformyl radical hcs  
397 HCS- Thioformyl anion hcs-  
398 HCS+ Thioformyl cation hcs+  
399 HNO- Nitrosyl hydride anion hno-  
400 NOH Hydroxyimidogen noh  
401 NOH+ O-protonated nitric oxide noh+  
402 HNS Sulfur imide hns  
403 HNS- Sulfur imide anion hns-  
404 HO2 Hydroperoxy radical ho2  
405 HO2- Hydroperoxy anion ho2-  
406 HO2+ Hydroperoxy cation ho2+  
407 HS2 Thiosulfeno radical hs2  
408 HOCH hydroxycarbene hoch  
409 H2CS+ thioformaldehyde cation h2cs+  
410 H2NO nitroxide h2no  
411 H2O2+ Hydrogen peroxide cation h2o2+  
412 H2S2 Disulfane h2s2  
413 H2S2+ hydrogen disulfide cation h2s2+  
414 CH2OH Hydroxymethyl radical ch2oh  
415 CH2OH+ hydroxymethyl cation ch2oh+  
416 CH3O Methoxy radical ch3o  
417 CH3O- methoxy anion ch3o-  
418 CH3O+ Methoxy cation ch3o+  
419 CH3S thiomethoxy ch3s  
420 H2CSH+ Thioformaldehyde, protonated h2csh+  
421 NH3O Ammonia Oxide nh3o  
422 H2POH Phosphinous acid h2poh  
423 H3PO Phosphine oxide h3po  
424 H3O2+ hydrogen peroxide, protonated h3o2+  
425 CH3OH- Methyl alcohol anion ch3oh-  
426 CH3SH+ Methanethiol cation ch3sh+  
427 CH3SeH Methane selenol ch3seh  
428 H2OH2O water dimer h2oh2o  
429 CH3OH2+ Methanol, protonated ch3oh2+  
430 CH3SH2+ protonated methylsulfide ch3sh2+  
431 H2ONH3 Water Ammonia Dimer h2onh3  
432 LiCl- lithium chloride anion licl-  
433 LiCl+ lithium chloride cation licl+  
434 NaF sodium fluoride naf  
435 NaF- sodium fluoride anion naf-  
436 KF Potassium Fluoride kf  
437 NaCl Sodium Chloride nacl  
438 NaCl- sodium chloride anion nacl-  
439 NaCl+ sodium chloride cation nacl+  
440 KCl Potassium Chloride kcl  
441 CuF Copper monofluoride cuf  
442 LiBr- lithium bromide anion libr-  
443 LiBr+ lithium bromide cation libr+  
444 CuCl Copper monochloride cucl  
445 NaBr Sodium Bromide nabr  
446 NaBr- sodium bromide anion nabr-  
447 NaBr+ sodium bromide cation nabr+  
448 KBr Potassium Bromide kbr  
449 KI Potassium Iodide ki  
450 LiF- lithium fluoride anion lif-  
451 BeF Beryllium monofluoride bef  
452 BeF- Beryllium monofluoride anion bef-  
453 BeF+ Beryllium monofluoride cation bef+  
454 BeCl beryllium monochloride becl  
455 MgF Magnesium monofluoride mgf  
456 MgF- magnesium fluoride anion mgf-  
457 MgF+ magnesium fluoride cation mgf+  
458 CaF Calcium monofluoride caf  
459 MgCl magnesium monochloride mgcl  
460 MgCl- magnesium monochloride anion mgcl-  
461 MgCl+ magnesium monochloride cation mgcl+  
462 CaCl calcium monochloride cacl  
463 TiCl Titanium Monochloride ticl  
464 ZnF Zinc monofluoride znf  
465 ZnF- Zinc monofluoride anion znf-  
466 ZnF+ Zinc monofluoride cation znf+  
467 ZnCl Zinc monochloride zncl  
468 BeCl- beryllium monochloride anion becl-  
469 BeCl+ beryllium monochloride cation becl+  
470 BF- Boron monofluoride anion bf-  
471 BF+ Boron monofluoride cation bf+  
472 AlF- Aluminum monofluoride anion alf-  
473 AlF+ Aluminum monofluoride cation alf+  
474 BCl boron monochloride bcl  
475 BCl- boron monochloride anion bcl-  
476 BCl+ boron monochloride cation bcl+  
477 AlCl Aluminum monochloride alcl  
478 AlCl- aluminum monochloride anion alcl-  
479 AlCl+ aluminum monochloride cation alcl+  
480 ScF Scandium monofluoride scf  
481 BBr Boron monobromide bbr  
482 GaF+ Gallium monofluoride cation gaf+  
483 GaCl+ Gallium monochloride cation gacl+  
484 CF- carbon monofluoride anion cf-  
485 CF+ carbon monofluoride cation cf+  
486 CCl carbon monochloride ccl  
487 CCl- carbon monochloride anion ccl-  
488 CCl+ carbon monochloride cation ccl+  
489 SiF silicon monofluoride sif  
490 SiF- silicon monofluoride anion sif-  
491 SiF+ silicon monofluoride cation sif+  
492 SiCl- silicon monochloride anion sicl-  
493 SiCl+ silicon monochloride cation sicl+  
494 GeF+ Germanium monofluoride cation gef+  
495 NF nitrogen fluoride nf  
496 NF- nitrogen monofluorine anion nf-  
497 NF+ nitrogen monofluoirde cation nf+  
498 NCl- nitrogen monochloride anion ncl-  
499 NCl+ nitrogen monochloride cation ncl+  
500 PF phosphorus monofluoride pf  
501 PF- phosphorus monofluoride anion pf-  
502 PF+ phosphorus monofluoride cation pf+  
503 PCl phosphorus chloride pcl  
504 PCl- phosphorus monochloride anion pcl-  
505 PCl+ phosphorus monochloride cation pcl+  
506 AsF Arsenic monofluoride asf  
507 NBr nitrogen monobromide nbr  
508 AsCl Arsenic monochloride ascl  
509 SbF Antimony monofluoride sbf  
510 SbCl Antimony monochloride sbcl  
511 FO Oxygen monofluoride fo  
512 FO- flourine oxide anion fo-  
513 FO+ fluorine monoxide cation fo+  
514 ClO- chlorine monoxide anion clo-  
515 SF- sulfur monofluoride anion sf-  
516 SCl sulfur monochloride scl  
517 SCl- sulfur monochloride anion scl-  
518 BrO- Bromine monoxide anion bro-  
519 SeF Selenium monofluoride sef  
520 SeCl Selenium monochloride secl  
521 F2- flourine diatomic anion f2-  
522 ClF- clorine monofluoride anion clf-  
523 Cl2 Chlorine diatomic cl2  
524 Cl2- chlorine diatomic anion cl2-  
525 BrF- bromine fluoride anion brf-  
526 BrF+ bromine fluoride cation brf+  
527 BrCl- bromine chloride anion brcl-  
528 BrCl+ bromine chloride cation brcl+  
529 HCCl Chloromethylene hccl  
530 CHBr bromomethylene chbr  
531 DOCl Hypochlorous acid-d docl  
532 HOBr Hypobromous acid hobr  
533 HOBr+ Hypobromous acid cation hobr+  
534 FHF Hydrogen difluoride fhf  
535 FHF- Hydrogen difluoride anion fhf-  
536 NH2F monofluoroamine nh2f  
537 H2F2 Hydrogen fluoride dimer h2f2  
538 CD3F methylfluoride-d3 cd3f  
539 CD3Cl methyl chloride d3 cd3cl  
540 SiH3Br bromosilane sih3br  
541 Ne2 Neon diatomic ne2  
542 Ne2+ Neon diatomic cation ne2+  
543 Ar2+ Argon diatomic cation ar2+  
544 Li3 Lithium trimer li3  
545 Li3+ Lithium trimer cation li3+  
546 C3+ carbon trimer cation c3+  
547 C3H3 cyclopropenyl radical cpr  
548 C3H3 Propargyl radical propargyl  
549 C3H3- Propargyl anion c3h3-  
550 C3H3+ cyclopropenyl cation cpr+  
551 C3H3+ Propargyl cation c3h3+  
552 C3H5 Allyl radical allyl  
553 C3H5+ Allyl cation allyl+  
554 CH3CHCH 1-propenyl radical ch3chch  
555 Zn(CH3)2 dimethyl zinc dmz  
556 C3H7+ cyclopropane, protonated c3h7+  
557 CH3CHCH3+ Isopropyl cation prop2yl+  
558 SiH2(CH3)2 dimethylsilane dms  
559 LiCN lithium cyanide licn  
560 NaCN Sodium Cyanide nacn  
561 KCN Potassium cyanide kcn  
562 CuCN Copper cyanide cucn  
563 CN2 3H-Diazirin-3-ylidene cn2  
564 NCN Cyanoimidogen ncn  
565 N3 azide radical n3  
566 N3- azide anion n3-  
567 N3+ azide cation n3+  
568 HCCN cyanomethylene hccn  
569 HCNN diazomethyl radical hcnn  
570 CH2N2 diazirine ch2n2  
571 CH2NN diazomethane ch2nn  
572 NH2CN cyanamide cyanamide  
573 CH3CN+ Acetonitrile cation ch3cn+  
574 CH3NC methyl isocyanide ch3nc  
575 HNCNH2+ diiminomethane, protonated hncnh2+  
576 NCNH3+ Cyanamide, protonated ncnh3+  
577 CH2CHNH vinylazine ch2chnh  
578 CH3CHN methylmethaniminyl radical ch3chn  
579 NHCHNH2 aminomethanimine cn2h4  
580 C2H5N Aziridine c2h5n  
581 CH2CHNH2 aminoethene aminoethene  
582 CH2NCH3 N-methylmethanimine nmm  
583 CH3CHNH ethanimine ethanimine  
584 NH2BHNH2 diaminoborane nh2bhnh2  
585 C2H5NH+ Protonated Aziridine c2h5nh+  
586 NH2CH2NH2 diaminomethane nh2ch2nh2  
587 CH3NHCH3 Dimethylamine ch3nhch3  
588 CH3PHCH3 dimethylphosphine ch3phch3  
589 NH2CH2NH3+ diaminoethane, protonated pdam  
590 (CH3)2NH2+ dimethylammonium cation dmam  
591 CH3CH2NH3+ ethylamine, protonated pea  
592 Li2O dilithium oxide li2o  
593 Li2O+ dilithium oxide cation li2o+  
594 Li2S dilithium sulfide li2s  
595 Na2O disodium monoxide na2o  
596 CCO Dicarbon monoxide cco  
597 CNO- fulminate cno-  
598 NCO- cyanate nco-  
599 SCN thiocyanato radical scn  
600 SCN- thiocyanide anion scn-  
601 BO2 Boron dioxide bo2  
602 BO2- Boron dioxide anion bo2-  
603 BO2+ Boron dioxide cation bo2+  
604 N2O- Nitrous oxide anion n2o-  
605 N2O+ Nitrous oxide cation n2o+  
606 NNS Nitrogen sulfide nns  
607 PPO Phosphorus oxide phosphide ppo  
608 CO2- Carbon dioxide anion co2-  
609 CO2+ Carbon dioxide cation co2+  
610 OCS+ Carbonyl sulfide cation cos+  
611 SiO2 silicon dioxide sio2  
612 CS2- Carbon disulfide anion cs2-  
613 CS2+ Carbon disulfide cation cs2+  
614 TiO2 Titanium dioxide tio2  
615 SiS2 Silicon disulfide sis2  
616 GeS2 Germanium disulfide ges2  
617 CSe2 Carbon diselenide cse2  
618 NO2- Nitrogen dioxide anion no2-  
619 NO2+ Nitrogen dioxide cation no2+  
620 PO2 Phosphorus dioxide po2  
621 PO2- Phosphorus dioxide anion po2-  
622 PO2+ Phosphorus dioxide cation po2+  
623 AsO2 Aresenic dioxide aso2  
624 O3 Ozone o3  
625 O3- Ozone anion o3-  
626 O3+ Ozone cation o3+  
627 SO2- Sulfur dioxide anion so2-  
628 SO2+ Sulfur dioxide cation so2+  
629 S3- Sulfur trimer anion s3-  
630 S3+ Sulfur trimer cation s3+  
631 SeO2+ Selenium dioxide cation seo2+  
632 CS2H+ Carbon disulfide, protonated cs2h+  
633 HNCO Isocyanic acid hnco  
634 HOCN cyanic acid hocn  
635 HCO2- formate anion hco2-  
636 HNNO nitrosoazane hnno  
637 HNNO+ Nitrous oxide, N-protonated hnno+  
638 NNOH+ Nitrous Oxide, O-protonated nnoh+  
639 HCOO formate neutral radical hcoo  
640 HOCO+ Hydrocarboxyl cation hoco+  
641 HNO2 Nitrous acid hno2  
642 HNO2+ nitrous acid cation hno2+  
643 SO2H+ protonated sulfur dioxide so2h+  
644 CH2CO+ Ketene cation ch2co+  
645 HCCOH ethynol hccoh  
646 Mg(OH)2 Magnesium dihydroxide h2mgo2  
647 NH2NO Nitrosamide nh2no  
648 CH2O2 Dioxirane diox  
649 H2COO Dioxymethyl radical h2coo  
650 H2COO+ dioxymethyl cation h2coo+  
651 H2O3 Hydrogen trioxide h2o3  
652 HSSSH trisulfane hsssh  
653 NaOCH3 Sodium methoxide naoch3  
654 CH2BOH hydroxy(methylene)borane ch2boh  
655 CH3BO Borane, methyloxo- ch3bo  
656 CH2CHO Vinyloxy radical ch2cho  
657 CH3CO Acetyl radical ch3co  
658 CH3CO- Acetyl anion ch3co-  
659 CH3CO+ acetyl cation ch3co+  
660 CH2NOH formaldoxime ch2noh  
661 CH3NO nitrosomethane ch3no  
662 CHONH2 formamide formamide  
663 CNOH3 1,2-oxaziridine cnoh3  
664 CH2OOH CH2OOH radical ch2ooh  
665 CH3OO methylperoxy radical ch3oo  
666 CH3OO- methylperoxy anion ch3oo-  
667 CH3OO+ methylperoxy cation ch3oo+  
668 CH2CHOH ethenol ch2choh  
669 H2CONH2+ protonated formamide h2conh2+  
670 NH3CHO+ Formamide, N-Protonated nh3cho+  
671 CH2(OH)2 methanediol ch2o2h2  
672 CH3OOH Methyl peroxide ch3ooh  
673 H2OH2CO water formaldehyde dimer h2oh2co  
674 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
675 CH3CH2O Ethoxy radical ethoxy  
676 CH3CHOH 1-hydroxy-ethyl radical ch3choh  
677 CH3CHOH+ acetaldehyde, protonated ch3choh+  
678 CH3OCH2 methoxymethyl radical ch3och2  
679 CH3SeCH3 dimethylselenide dmse  
680 CH3OHH2O methanol water dimer ch3ohh2o  
681 H2OCH3OH water methanol dimer h2och3oh  
682 CuF2 Copper difluoride cuf2  
683 ZnF2 Zinc difluoride znf2  
684 CNF iso cyanogen fluoride cnf  
685 FCN Cyanogen fluoride fcn  
686 ClCN chlorocyanogen clcn  
687 BeF2 Beryllium fluoride bef2  
688 MgF2 Magnesium fluoride mgf2  
689 BeCl2 Beryllium chloride becl2  
690 MgCl2 Magnesium dichloride mgcl2  
691 CaCl2 Calcium Chloride cacl2  
692 ZnCl2 Zinc dichloride zncl2  
693 CaF2 Calcium difluoride caf2  
694 FCO Carbonyl fluoride fco  
695 FCO+ Carbonyl fluoride cation fco+  
696 ClCO carbonyl monochloride clco  
697 BF2 Boron difluoride radical bf2  
698 FNS Thionitrosyl fluoride fns  
699 BrNO Nitrosyl bromide brno  
700 CF2- Difluoromethylene anion cf2-  
701 CF2+ Difluoromethylene cation cf2+  
702 CFCl chlorofluoromethylene cfcl  
703 SiF2+ Silicon difluoride cation sif2+  
704 CCl2 dichloromethylene ccl2  
705 CCl2- dichloromethylene anion ccl2-  
706 CCl2+ dichloromethylene cation ccl2+  
707 SiCl2 Dichlorosilylene sicl2  
708 GeF2 Germanium difluoride gef2  
709 CBr2 dibromomethylene cbr2  
710 FOO Dioxygen monofluoride radical foo  
711 ClOO chloroperoxy radical cloo  
712 ClOO+ chloroperoxy cation cloo+  
713 OClO+ Chlorine dioxide cation oclo+  
714 ClSO Sulfur chloride oxide clso  
715 ClS2 Sulfur chloride cls2  
716 NF2 Difluoroamino radical nf2  
717 NF2+ Difluoroamino cation nf2+  
718 FClO chlorosyl fluoride fclo  
719 F2O Difluorine monoxide f2o  
720 ClOF Chlorine hypofluorite clof  
721 SF2- sulfur difluoride anion sf2-  
722 SF2+ sulfur difluoride cation sf2+  
723 Cl2O Dichlorine monoxide cl2o  
724 SCl2 Sulfur dichloride scl2  
725 BrOCl Bromine hypochlorite brocl  
726 BrOBr Bromine oxide brobr  
727 F3- trifluoride anion f3-  
728 Cl3- trichloride anion cl3-  
729 HCCF+ fluoroacetylene cation hccf+  
730 HCCCl Chloroacetylene hcccl  
731 HCCBr bromoacetylene hccbr  
732 HFCO formyl fluoride hfco  
733 HFCO+ formyl fluoride cation hfco+  
734 COHCl Formyl chloride cohcl  
735 COHBr Formyl bromide cohbr  
736 BHF2 Difluoroborane bhf2  
737 BHCl2 Borane, dichloro- bhcl2  
738 CHCl2 dichloromethyl radical chcl2  
739 HOClO Chlorous acid hoclo  
740 CH2FCl fluorochloromethane ch2fcl  
741 CH2BrF Methane, bromofluoro- ch2fbr  
742 SiH2Cl2 dichlorosilane sih2cl2  
743 CH2CHF+ fluoroethene cation ch2chf+  
744 C2H3Cl Ethene, chloro- ch2chcl  
745 C2H3Br vinyl bromide c2h3br  
746 CH3OCl methyl hypochlorite ch3ocl  
747 CH2CH2Cl 2-chloroethyl radical ch2ch2cl  
748 CHClCH3 1-chloroethyl radical chclch3  
749 C2H5F fluoroethane c2h5f  
750 CH3CH2Cl Ethyl chloride c2h5cl  
751 CH3SiFH2 fluoromethylsilane ch3sifh2  
752 KrF2 Krypton difluoride krf2  
753 B4H10 Tetraborane(10) b4h10  
754 C4+ Carbon tetramer cation c4+  
755 C4H2 Diacetylene c4h2  
756 C2H3CCH 1-Buten-3-yne c2h3cch  
757 C4H4 cyclobutadiene cbd  
758 H2CCCCH2 Butatriene h2cccch2  
759 C4H6 Cyclobutene c822355  
760 C4H6 Methylenecyclopropane c6142730  
761 CH2CCHCH3 1,2-Butadiene butad12  
762 CH2CHCHCH2 1,3-Butadiene c106990  
763 CH3CCCH3 2-Butyne c503173  
764 CHCCH2CH3 1-Butyne c107006  
765 CH3CHCHCH2 methylallyl radical c4h7  
766 C4H8 methylcyclopropane mcp  
767 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
768 CH3CHCHCH3 2-Butene, (E)- bute2e  
769 CH3CHCHCH3 2-Butene, (Z)- bute2z  
770 B(CH3)3 trimethylborane bme3  
771 Al(CH3)3 trimethyl aluminum tma  
772 C(CH3)3 Tert-butyl radical tbutyl  
773 CH2CH(CH3)2 Isobutyl radical isobutyl  
774 CH3CHCH2CH3 2-Butyl radical butyl2  
775 CH3CH(CH3)CH3 Isobutane isobutane  
776 SiH(CH3)3 trimethylsilane trimsi  
777 Li3N trilithium nitride li3n  
778 C2N2 Cyanogen c2n2  
779 C2N2+ Cyanogen cation c2n2+  
780 P4 Phosphorus tetramer p4  
781 HCCCN Cyanoacetylene hcccn  
782 HCCCN+ Cyanoacetylene cation hcccn+  
783 C3H3N acrylonitrile ch2chcn  
784 C3H3N+ acrylonitrile cation ch2chcn+  
785 CH3N3 methyl azide ch3n3  
786 NH2CCNH2 Diaminoacetylene daa  
787 NH2CH2CN Aminoacetonitrile aan  
788 CH3NHN2+ methyl azide, protonated ch3nhn2+  
789 CH5N3 Guanidine guanidine  
790 C4H6 Bicyclo[1.1.0]butane c157335  
791 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
792 CH6N3+ guanidinium ch6n3+  
793 C3H7N Cyclopropylamine cpram  
794 CH7N3 triaminomethane tam  
795 C3H7N Azetidine azet  
796 C4H8 cyclobutane cbutane  
797 C2H8N2 Ethylenediamine ethdiam  
798 CH3NHNHCH3 dimethyl hydrazine dmh  
799 CH3CH(NH2)CH3 2-Propanamine pram2  
800 N(CH3)3 Trimethylamine trimeam  
801 NH2CH2CH2CH3 1-Propanamine pram1  
802 P(CH3)3 trimethylphosphine tmp  
803 As(CH3)3 trimethyl arsine tmas  
804 (CH3)3NH+ protonated trimethyl amine ptma  
805 C3H7NH3+ n-propylamine, protonated c3h7nh2  
806 Li2O2 dilithium dioxide li2o2  
807 Na2O2 disodium dioxide na2o2  
808 C3O Tricarbon monoxide c3o  
809 B2O2 Diboron dioxide b2o2  
810 S2N2 Disulfur dinitride s2n2  
811 CO3 Carbon trioxide co3  
812 CO3-- carbonate co3--  
813 NO3 Nitrogen trioxide no3  
814 NO3- nitrate anion no3-  
815 NO3+ nitrogen trioxide cation no3+  
816 SO3- Sulfur trioxide anion so3-  
817 SO3+ Sulfur trioxide cation so3+  
818 SeO3 selenium trioxide seo3  
819 HCO3- bicarbonate anion hco3-  
820 HSO3 Hydroxysulfonyl radical hso3  
821 NH2NO2 nitramide nh2no2  
822 C2H2CO cyclopropenone c2h2co  
823 HCCCHO 2-propynal hcccho  
824 C2H2O2+ Ethanedial cation c2h2o2+  
825 H2CO3 Carbonic acid h2co3  
826 H2CS3 thiocarbonic acid h2cs3  
827 H2NO3+ Nitric Acid, Protonated h2no3+  
828 H2SO3 Sulfurous acid h2so3  
829 CH3COO- acetate anion ch3coo-  
830 CH3ONO Methyl nitrite ch3ono  
831 NH2COOH Carbamic acid nh2cooh  
832 H3BO3 Boric acid h3bo3  
833 H3CO3+ carbonic acid, protonated h3co3+  
834 C3H4O 2-Propyn-1-ol c107197  
835 C3H4O allenol c9000071  
836 C3H4O Cyclopropanone cpone  
837 C3H4O Methylketene c6004440  
838 NH2CONH2 Urea urea  
839 NH2CONH2+ Urea cation urea+  
840 NH2CSNH2 Thiourea thiourea  
841 C2H4O2 1,3-dioxetane c2h4o2  
842 CH3COOH Acetic acid ch3cooh  
843 CH3OCHO methyl formate ch3ocho  
844 CHOCH2OH hydroxy acetaldehyde haa  
845 NH2COOH2+ Carbamic acid, O-protonated nh2cooh2+  
846 NH3COOH+ protonated Carbamic acid nh3cooh+  
847 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
848 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
849 HCOOHH2O Formic acid water dimer hcoohh2o  
850 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
851 CH3COCH2 Acetonyl radical ch3coch2  
852 CH3CHNOH Acetaldoxime acetaldoxime  
853 CH3CONH2 Acetamide acetamide  
854 HCONHCH3 N-methylformamide nmfa  
855 CH5N2O+ urea, N-protonated ch4n2o+  
856 H2NCOHNH2+ urea, protonated ureah+  
857 C2H5OO ethylperoxy radical c2h5oo  
858 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
859 C3H5OH Cyclopropanol cproh  
860 C3H6O 2-Propen-1-ol c107186  
861 C3H6O Acetone enol enol  
862 C3H6O Oxetane oxetane  
863 C3H6O Propylene oxide prox  
864 CH3COCH3- acetone anion ch3coch3-  
865 C3H6S Thietane thietane  
866 C3H6S Thiirane, methyl- methiirane  
867 CH3CSCH3 Thioacetone ch3csch3  
868 C2H6O2 1,2-Ethanediol ethdiol  
869 CH3OOCH3 dimethylperoxide dmp  
870 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
871 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
872 CH3COHCH3+ acetone, protonated acetoneh+  
873 HOCH2CH2NH2 monoethanolamine mea  
874 CH3CHOHCH3 Isopropyl alcohol isoproh  
875 CH3OC2H5 Ethane, methoxy- etome  
876 C3H7SH 1-Propanethiol prsh  
877 CH3CHSHCH3 2-Propanethiol isoprsh  
878 CH3SCH2CH3 Ethane, (methylthio)- etsme  
879 H2OCH3OCH3 water dimethylether dimer h2och3och3  
880 Na2F2 Sodium Fluoride Dimer na2f2  
881 Na2Cl2 Disodium dichloride na2cl2  
882 C2F2 difluoroacetylene c2f2  
883 C2Cl2 dichloroacetylene c2cl2  
884 C2Cl2+ dichloroacetylene cation c2cl2+  
885 FNO2 Nitryl fluoride fno2  
886 FONO Nitrosyl hypofluorite fono  
887 ClNO2 Nitryl chloride clno2  
888 ClONO chlorine nitrite clono  
889 BrONO Bromine nitrite brono  
890 N2F2 (Z)-Difluorodiazene n2f2_z  
891 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
892 COFCl Carbonic chloride fluoride cofcl  
893 CCl2O Phosgene cl2co  
894 Cl2CS Thiophosgene cl2cs  
895 COBr2 Carbonic dibromide cobr2  
896 BF3 Borane, trifluoro- bf3  
897 BF3- Borane, trifluoro- anion bf3-  
898 AlF3 Aluminum trifluoride alf3  
899 AlF2Cl Aluminum chloride difluoride alclf2  
900 ScF3 Scandium trifluoride ScF3  
901 AlFCl2 Aluminum dichloride fluoride alcl2f  
902 AlCl3 Aluminum trichloride alcl3  
903 BBr3 Boron tribromide bbr3  
904 AlBr3 Aluminum Bromide albr3  
905 ClO3 Chlorine trioxide clo3  
906 ClO3- chlorate anion clo3-  
907 BrO3- Bromate anion bro3-  
908 CF3 Trifluoromethyl radical cf3  
909 CF3- Trifluoromethyl anion cf3-  
910 CF3+ Trifluoromethyl cation cf3+  
911 SiF3 Silicon trifluoride radical sif3  
912 SiF3+ Silicon trifluoride cation sif3+  
913 CCl3 Trichloromethyl radical ccl3  
914 CCl3- Trichloromethyl anion ccl3-  
915 CCl3+ Trichloromethyl cation ccl3+  
916 SiCl3 trichlorosilyl radical sicl3  
917 SiCl3+ trichlorosilyl cation sicl3+  
918 FOOF Perfluoroperoxide foof  
919 ClO2F Chloryl fluoride clo2f  
920 F2SO Thionyl Fluoride f2so  
921 ClOOCl Dichlorine dioxide cloocl  
922 FSSF Difluorodisulfane fssf  
923 S2F2 Thio-thionyl fluoride s2f2  
924 SOCl2 thionyl chloride socl2  
925 SeOCl2 selenium oxychloride seocl2  
926 NF3- Nitrogen trifluoride anion nf3-  
927 NF3+ Nitrogen trifluoride cation nf3+  
928 PF3 Phosphorus trifluoride pf3  
929 AsF3 Arsenic trifluoride asf3  
930 PCl3 Phosphorus trichloride pcl3  
931 AsCl3 Arsenous trichloride ascl3  
932 PBr3 Phosphorus tribromide pbr3  
933 AsBr3 Arsenic tribromide asbr3  
934 ClSSCl Disulfur dichloride s2cl2  
935 SF3 Sulfur trifluoride sf3  
936 ClF3 Chlorine trifluoride clf3  
937 BrF3 Bromine trifluoride brf3  
938 CHF2Cl difluorochloromethane chf2cl  
939 CHFCl2 fluorodichloromethane chfcl2  
940 CDCl3 trichloromethane-d cdcl3  
941 CHCl3 Chloroform chcl3  
942 SiHCl3 Trichlorosilane sihcl3  
943 CHCl2I dichloroiodomethane chcl2i  
944 CHClBr2 Methane, dibromochloro- chclbr2  
945 CHBr3 bromoform chbr3  
946 CHI3 Iodoform chi3  
947 NF3H+ protonated nitrogen trifluoride nf3h+  
948 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
949 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
950 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
951 C2H2ClF 1-chloro-1-fluoroethylene c2h2clf  
952 CHFCHCl (E)-1-chloro-2-fluoroethene chfchcle  
953 CHFCHClz (Z)-1-Chloro-2-fluoroethene chfchclz  
954 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
955 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
956 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
957 C2H2Br2 1,1-dibromoethene c2h2br2  
958 CH2FCHO Fluoroacetaldehyde ch2fcho  
959 CH3COF Acetyl fluoride ch3cof  
960 CH2ClCHO chloroacetaldehyde ch2clcho  
961 CH3COCl Acetyl Chloride ch3cocl  
962 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- ch2fch2cl  
963 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
964 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
965 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
966 CH2CFCH3 2-fluoropropene 2fpro  
967 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
968 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
969 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
970 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
971 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
972 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
973 CH3CH2CH2Br n-propyl bromide prbr  
974 CH3CHBrCH3 i-propyl bromide iprbr  
975 C3H9O+ trimethyl oxonium cation c3h9o+  
976 C5H5 cyclopentadienyl radical c5h5  
977 C5H5- cylopentadienyl anion c5h5-  
978 C5H6 1,3-Cyclopentadiene c542927  
979 C5H6 1-Buten-3-yne, 2-methyl- c78808  
980 C5H6 3-Penten-1-yne, (E)- c2004695  
981 C5H6 3-Penten-1-yne, (Z)- c1574409  
982 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
983 C5H6 Cyclopropylacetylene c6746947  
984 C5H6 Propellane propellane  
985 C5H7 1,3-pentadienyl radical pdyl  
986 C5H7 cyclopentenyl radical cpyl  
987 C5H8 1,2-Butadiene, 3-methyl- c598254  
988 C5H8 1,2-Pentadiene c591957  
989 C5H8 1,3-Butadiene, 2-methyl- c78795  
990 C5H8 1,3-Pentadiene, (E)- c2004708  
991 C5H8 1,3-Pentadiene, (Z)- c1574410  
992 C5H8 1,4-Pentadiene c591935  
993 C5H8 1-pentyne a1pentyne  
994 C5H8 2,3-Pentadiene c591968  
995 C5H8 Cyclobutane, methylene- c1120565  
996 C5H8 Cyclopentene c142290  
997 C5H8 Ethenylcyclopropane c693867  
998 CH3CCCH2CH3 2-Pentyne 2pentyne  
999 C5H10 1-Butene, 2-methyl- c563462  
1000 C5H10 2-Butene, 2-methyl- c513359  
1001 C5H10 2-Pentene, (E)- c646048  
1002 C5H10 2-Pentene, (Z)- c627203  
1003 C5H10 Cyclopentane c287923  
1004 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
1005 CH2CHCH2CH2CH3 1-pentene pentene  
1006 C5H11 2-Methylbut-2-yl radical c4348350  
1007 C5H12 Butane, 2-methyl- buta2  
1008 C5H12 Pentane pentane  
1009 C5H12 Propane, 2,2-dimethyl- neopentane  
1010 Si(CH3)4 tetramethylsilane tms  
1011 N2O3 Dinitrogen trioxide n2o3  
1012 C3H2N2 Malononitrile c3h2n2  
1013 CH2N4 1H-Tetrazole 1htz  
1014 C3H3N2 imidazolyl radical im  
1015 C3H3N2- imidizolyl anion im-  
1016 C2H3N3 1H-1,2,4-Triazole c288880  
1017 C4H4N pyrrolide radical c4h4n  
1018 C4H4N- pyrrolide anion c4h4n-  
1019 C3H4N2 1H-Imidazole 1himidaz  
1020 C3H4N2 1H-Pyrazole 1hpyraz  
1021 C3H4N2 2H-Imidazole imid2h  
1022 C3H4N2 4H-Imidazole imid4h  
1023 C4H5N (E)-2-Butenenitrile c627269  
1024 C4H5N (Z)-2-Butenenitrile c1190767  
1025 C4H5N 2H-pyrrole pyrrole2  
1026 C4H5N 3H-pyrrole pyrrole3  
1027 C4H5N Cyclopropanecarbonitrile c5500210  
1028 CH2CHCH2CN Allylcyanide ch2chch2cn  
1029 C4H6N+ pyrrole, alpha-protonated appyr  
1030 C4H6N+ pyrrole, beta-protonated bppyr  
1031 C4H6N+ pyrrole, protonated ppyr  
1032 C3H6N2 3-Aminopropionitrile c151188  
1033 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
1034 CH3CH2CH2CN Butanenitrile c109740  
1035 C5H8 Bicyclo[2.1.0]pentane c185944  
1036 C5H8 Spiropentane c157404  
1037 C4H9N Cyclobutylamine cbam  
1038 C4H9N Pyrrolidine pyrrolidine  
1039 C3H10N2 1,2-Diaminopropane diampr12  
1040 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
1041 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
1042 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
1043 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
1044 NH(C2H5)2 diethylamine dea  
1045 NC4H12+ tetramethyl ammonium cation nc4h12+  
1046 C3O2+ Carbon suboxide cation c3o2+  
1047 MgCO3 Magnesium Carbonate mgco3  
1048 BeCO3 Beryllium Carbonate beco3  
1049 CaCO3 Calcium Carbonate caco3  
1050 ONONO Nitrosyl nitrite onono  
1051 PO4--- phosphate po4---  
1052 SO4-- sulfate so4--  
1053 HOONO2 peroxy nitric acid hoono2  
1054 HSO4- bisulfate anion hso4-  
1055 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
1056 C3H2O2 Propiolic acid c3h2o2  
1057 CHOCOOH oxo acetic acid oaa  
1058 H2SO4 Sulfuric acid h2so4  
1059 H2SeO4 Selenic acid h2seo4  
1060 C3H3NO Oxazole oxazole  
1061 CH3C(O)OO acetyl peroxy radical ch3coo2  
1062 CH3NO3 Methyl nitrate ch3no3  
1063 H3PO4 Phosphoric Acid h3po4  
1064 C4H4O Furan furan  
1065 C4H4O+ Furan cation furan+  
1066 CH3COCCH 3-butyn-2-one c1423605  
1067 C4H4S Thiophene furans  
1068 C3H4O2 β–Propiolactone beta  
1069 C3H4O2 2-Propenoic acid propenoic2  
1070 C3H4O2 Methyl glyoxal megly  
1071 C3H4O2 propanedial propanedial  
1072 C3H4O2 propenalol propenalol  
1073 HOCHCCHOH allenediol aldiol  
1074 C2H4O3 1,2,3-trioxolane c2h4o3  
1075 C2H4O3 trioxolane124 triox  
1076 HOCH2COOH Hydroxyacetic acid hac  
1077 CH2CHCONH2 Acrylamide c79061  
1078 CH3OCH2CN Methoxyacetonitrile c1738369  
1079 CH5N3S Hydrazinecarbothioamide c79196  
1080 H2NCH2COOH Glycine glycine  
1081 CH3SO2NH2 methanesulfonamide ch3so2nh2  
1082 C4H6O cis-2-butenal butenal2c  
1083 C4H6O Cyclobutanone cbutone  
1084 C4H6O Furan, 2,3-dihydro- furan23h  
1085 C4H6O Furan, 2,5-dihydro- furan25h  
1086 CH2CHOCHCH2 Vinyl ether vinylether  
1087 CHOCHCHCH3 2-Butenal butenal2  
1088 C4H6S Thiophene, 2,3-dihydro- thiop23h  
1089 C4H6S Thiophene, 2,5-dihydro- thiop25h  
1090 CH2CHSCHCH2 Divinyl sulfide divis  
1091 C2H6N2O Urea, methyl- c598505  
1092 C3H6O2 1,3-Dioxolane dioxolane  
1093 CH3CH2COOH Propanoic Acid propanoic  
1094 CH3COOCH3 methyl acetate aame  
1095 CH3SSSCH3 dimethyl trisulfide c2h6s3  
1096 C3H7NO dimethylformamide dmf  
1097 C3H7NO Propanamide propanam  
1098 C2H3OC2H5 Ethene, ethoxy- c109922  
1099 C4H8O Cyclobutanol c2919235  
1100 C4H8O Furan, tetrahydro- thf  
1101 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
1102 CH3COCH2CH3 2-Butanone buta2one  
1103 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
1104 CHOCH2CH2CH3 Butanal butanal  
1105 C3H8O2 1,3-Propanediol c504632  
1106 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
1107 C3H8O2 Methane, dimethoxy- c109875  
1108 C3H8O2 Propylene glycol c57556  
1109 C3H8S2 1,3-Propanedithiol c109808  
1110 C4H10O 1-Butanol butanol1  
1111 C4H10O 1-Propanol, 2-methyl- c78831  
1112 C4H10O 2-Butanol, (.+/-.)- butanol2  
1113 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
1114 C4H10O Propane, 2-methoxy- c598538  
1115 C4H10O+ 1-Butanol cation butanol1+  
1116 C(CH3)3SH 2-Propanethiol, 2-methyl- tbush  
1117 C2H5SC2H5 Diethyl sulfide etset  
1118 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
1119 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
1120 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
1121 FNO3 Fluorine nitrate fno3  
1122 ClONO2 Chlorine nitrate clono2  
1123 BrONO2 Bromine nitrate brono2  
1124 TiCl4 Titanium tetrachloride ticl4  
1125 ClO4- perchlorate anion clo4-  
1126 BF4- tetrafluoroboron anion bf4-  
1127 ClFO3 Perchloryl fluoride clfo3  
1128 SO2F2 Sulfuryl fluoride so2f2  
1129 SO2Cl2 Sulfuryl chloride so2cl2  
1130 F3NO Nitrogen trifluoride oxide f3no  
1131 F3PO Phosphoryl fluoride pf3o  
1132 Cl3PO Phosphoryl chloride pcl3o  
1133 CF4 Carbon tetrafluoride cf4  
1134 SiF4 Silicon tetrafluoride sif4  
1135 TiF4 Titanium tetrafluoride tif4  
1136 CFCl3 Trichloromonofluoromethane cfcl3  
1137 CCl4+ Carbon tetrachloride cation ccl4+  
1138 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
1139 SiCl4 Silane, tetrachloro- sicl4  
1140 CF3I trifluoroiodomethane cf3i  
1141 CBrCl3 Methane, bromotrichloro- cbrcl3  
1142 CBr2F2 Methane, dibromodifluoro- cbr2f2  
1143 GeCl4 Germanium Tetrachloride gecl4  
1144 CFBr3 fluorotribromomethane cfbr3  
1145 SiBr4 Silicon tetrabromide sibr4  
1146 CBr3I tribromoiododmethane cbr3i  
1147 ClOF3 Chlorine trifluoride oxide clof3  
1148 C2HF3 Trifluoroethylene c2hf3  
1149 C2HF3+ Trifluoroethylene cation c2hf3+  
1150 CHClCCl2 Trichloroethylene chclccl2  
1151 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
1152 HClO4 perchloric acid hclo4  
1153 HSO3F Fluorosulfonic acid hso3f  
1154 CF3OH trifluoromethanol cf3oh  
1155 CHClCCHCl 1,3-dichloroallene chclcchcl  
1156 PF3CH2 phosphorane, trifluoromethylene- pf3ch2  
1157 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
1158 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
1159 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
1160 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
1161 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
1162 SiCl3CH3 methyltrichlorosilane sicl3ch3  
1163 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
1164 NH3BCl3 Amminetrichloroboron nh3bcl3  
1165 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
1166 C3H5ClO Oxirane, (chloromethyl)- c106898  
1167 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
1168 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
1169 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
1170 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
1171 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
1172 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
1173 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
1174 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
1175 CH2ClCHCHCH3 2-Butene, 1-chloro- bute2cl1  
1176 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
1177 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
1178 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
1179 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
1180 C4H9F 1-fluorobutane butaf1  
1181 CH3CHFCH2CH3 2-fluorobutane butaf2  
1182 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
1183 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
1184 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
1185 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
1186 NH3BF3 Amminetrifluoroboron nh3bf3  
1187 C6H2 hexatriyne c6h2  
1188 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
1189 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
1190 C6H4 Benzyne benzyne  
1191 C6H5 phenyl phenyl  
1192 C6H5- phenyl anion phenyl-  
1193 C6H6 2,4-Hexadiyne hexadiyne  
1194 C6H6 3,4-Dimethylenecyclobutene cb34m  
1195 C6H6 Benzvalene bv  
1196 C6H6 Hexa-1,5-diene-3-yne hdy153  
1197 C6H6 Trimethylenecycopropane tmcp  
1198 C6H6+ Benzene cation c6h6+  
1199 C6H7+ benzene, protonated c6h7+  
1200 C6H8 (E)-hexa-1,3,5-triene c821078  
1201 C6H8 (E)-hexa-2,3,4-triene c59660650  
1202 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
1203 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
1204 C6H8 1,3-Cyclohexadiene cyhexadiene13  
1205 C6H8 1,4-Cyclohexadiene cyhexadiene14  
1206 C6H8 3-Methylenecyclopentene c930267  
1207 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
1208 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
1209 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
1210 C6H10 1,3-Hexadiene, (E)- hexdi13e  
1211 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
1212 C6H10 1,4-Hexadiene, (E)- hexdi14t  
1213 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
1214 C6H10 1,5-Hexadiene c592427  
1215 C6H10 1-Butyne, 3,3-dimethyl- c917920  
1216 C6H10 1-Hexyne hexyne1  
1217 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
1218 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
1219 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
1220 C6H10 2-Hexyne c764352  
1221 C6H10 3-Hexyne hexyne3  
1222 C6H10 cyclohexene cyclohexene  
1223 C6H10 Cyclopentene, 1-methyl- c693890  
1224 C6H10 Cyclopentene, 3-methyl- c1120623  
1225 C6H10 Cyclopentene, 4-methyl- c1759815  
1226 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
1227 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
1228 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
1229 C6H12 (E)-2-Hexene e2hexene  
1230 C6H12 (E)-3-methylpent-2-ene c616126  
1231 C6H12 (E)-hex-3-ene e3hexene  
1232 C6H12 (Z)-3-methylpent-2-ene c922623  
1233 C6H12 (Z)-hex-2-ene z2hexene  
1234 C6H12 (Z)-hex-3-ene z3hexene  
1235 C6H12 2,3-dimethylbut-1-ene c563780  
1236 C6H12 2,3-dimethyl-but-2-ene tmeet  
1237 C6H12 3-methylenepentane c760214  
1238 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
1239 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
1240 C6H12 Cyclohexane cyclohexane  
1241 C6H12 Cyclopentane, methyl- c96377  
1242 C6H12 Ethylcyclobutane c4806615  
1243 C6H12 hex-1-ene hexene1  
1244 C6H14 Butane, 2,2-dimethyl- buta22  
1245 C6H14 Butane, 2,3-dimethyl- buta23  
1246 C6H14 Hexane hexane  
1247 C6H14 Pentane, 2-methyl- penta2  
1248 C6H14 Pentane, 3-methyl- penta3  
1249 C4N2 2-Butynedinitrile c4n2  
1250 C4H2N2 Fumaronitrile c4h2n2  
1251 C2H2N4 sym-tetrazine ttz  
1252 C3H3N3 1,3,5-Triazine triazine135  
1253 CH3N5 5-Aminotetrazole c4418615  
1254 C4H4N2 1,3-Diazine diazine13  
1255 C4H4N2 Pyrazine pyrazine  
1256 C4H4N2 Pyridazine pyridazine  
1257 C4H4N2 Succinonitrile c110612  
1258 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
1259 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
1260 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
1261 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
1262 C5H5N E-2,4-pentadienenitrile bdcn  
1263 C5H5N Pyridine pyridine  
1264 B3N3H6 borazine borazine  
1265 C6H6 Fulvene fulvene  
1266 C5H6N+ Pyridinium c5h6n  
1267 C4H6N2 1H-Imidazole, 2-methyl- c693981  
1268 C5H7N (E)-2-Pentenenitrile c26294984  
1269 C5H7N (E)-3-Pentenenitrile c16529661  
1270 C5H7N (Z)-2-Pentenenitrile c25899507  
1271 C5H7N 1H-Pyrrole, 1-methyl- c96548  
1272 C5H7N Cyclobutanecarbonitrile c4426113  
1273 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
1274 C5H9N Butanenitrile, 2-methyl- c18936179  
1275 C5H9N Pentanenitrile c110598  
1276 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
1277 C6H10 Bicyclo[3.1.0]hexane c285585  
1278 C5H11N Cyclopentanamine cypentam  
1279 C5H11N Piperidine piper  
1280 C4H12N2 1,2-Butanediamine c4426486  
1281 C4H12N2 2-Methyl-1,2-propanediamine c811938  
1282 Li2CO3 Lithium Carbonate li2co3  
1283 Na2CO3 Sodium Carbonate na2co3  
1284 C2O4-- oxalate anion c2o4  
1285 MgSO4 Magnesium Sulfate mgso4  
1286 C2H2O4 Oxalic Acid oxalic  
1287 C2H3NO3 Oxamic acid oxamic  
1288 C4H4O2 2(5H)-Furanone furanone  
1289 C4H4O2 2-Oxetanone, 4-methylene- c674828  
1290 C2H4N2O2 Oxalamide oxalamide  
1291 C2H4N2S2 Ethanedithioamide c79403  
1292 C2H4CO3 Ethylene carbonate etco3  
1293 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
1294 C3H4S3 1,3-Dithiolane-2-thione c822388  
1295 C2H4O4 Formic acid dimer fadimer  
1296 C4H5NO 3-Methylisoxazole isox3m  
1297 C4H5NO Isoxazole, 5-methyl- c5765446  
1298 C4H5NS 4-Methylthiazole c693958  
1299 C2H5NO3 Nitric acid, ethyl ester c625581  
1300 C5H6O 2H-Pyran pyran2  
1301 C5H6O 2-methylfuran furan2m  
1302 C5H6O 3-Methylfuran furan3m  
1303 C5H6O Pentadienal pdal  
1304 C5H6S Thiophene, 2-methyl- c554143  
1305 C5H6S Thiophene, 3-methyl- c616444  
1306 C4H6O2 2,3-Butanedione c431038  
1307 C4H6O2 2-Propenoic acid, methyl ester c96333  
1308 C4H6O2 Crotonic Acid crot  
1309 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
1310 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
1311 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
1312 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
1313 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
1314 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
1315 C4H6OS Vinyl sulfoxide c1115157  
1316 CH6N4S Carbonothioic dihydrazide thiacarb  
1317 C2H6N2O2 (E)-Azodioxymethane c37765154  
1318 C2H6N2O2 Dimethylnitroamine c4164287  
1319 C3H6S3 1,3,5-Trithiane c3h6s3  
1320 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
1321 C2H6O3S Sulfurous acid, dimethyl ester c616422  
1322 C4H7NO 2-Pyrrolidinone c616455  
1323 C4H7NO Ethoxyacetonitrile etoaccn  
1324 C4H7NO Methacrylamide c79390  
1325 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
1326 HCONH2CN2H4 formamide aminomethanimine dimer d13  
1327 C3H7ONO Propyl nitrite prono  
1328 CH3CH(CH3)ONO Isopropyl nitrite c541424  
1329 CH3CH(NH2)COOH Alanine alanine  
1330 CH3NHCH2COOH Sarcosine sarcosine  
1331 NH2CH2CH2COOH β–alanine betaalanine  
1332 NH2COOC2H5 Urethane urethane  
1333 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
1334 C5H8O Cyclopentanone c120923  
1335 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
1336 C5H8O Methyl cyclopropyl ketone c765435  
1337 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
1338 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- c96311  
1339 NH2CONHC2H5 Urea, ethyl- c625525  
1340 C4H8O2 1,3-Dioxane dioxan13  
1341 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
1342 C4H8O2 1,4-Dioxane dioxan14  
1343 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1344 C4H8OS s-Ethyl thioacetate c625605  
1345 C3H8O3 1,2,3-Propanetriol glycerin  
1346 C3H8O2S (Methylsulfonyl)ethane c594434  
1347 C4H9NO Butanamide c541355  
1348 C4H9NO Propanamide, 2-methyl- c563837  
1349 C5H10O 2-Butanone, 3-methyl- c563804  
1350 C5H10O 2H-Pyran, tetrahydro- c142687  
1351 C5H10O 2-methylbutyraldehyde 2meba  
1352 C5H10O 2-Pentanone mpk  
1353 C5H10O Cyclopentanol c96413  
1354 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1355 C5H10O Pentanal pal  
1356 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1357 C5H10S 3-Ethylthio-1-propene c5296628  
1358 C5H10S Cyclopentanethiol c1679078  
1359 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1360 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1361 C4H10O2 1,1-Dimethoxyethane c534156  
1362 C4H10O2 1,3-Butanediol budiol13  
1363 C4H10O2 1,4-Butanediol budiol14  
1364 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1365 C4H10OS Diethyl sulfoxide c70291  
1366 C4H10S2 1,4-Butanedithiol budisl14  
1367 C4H11NO Diethylhydroxylamine c3710847  
1368 C5H12O 1-Butanol, 2-methyl- c137326  
1369 C5H12O 1-Butanol, 3-methyl- c123513  
1370 C5H12O 1-Pentanol pentanol1  
1371 C5H12O 2-Butanol, 3-methyl- c598754  
1372 C5H12O 2-Pentanol peol2  
1373 C5H12O 3-Pentanol pentan3ol  
1374 C5H12O Butane, 1-methoxy- meobu  
1375 C5H12O Propane, 1-ethoxy- proet  
1376 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1377 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1378 C5H12S 1-Butanethiol, 3-methyl- c541311  
1379 C5H12S 1-Pentanethiol c110667  
1380 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1381 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1382 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1383 C5H12S Butane, 1-(methylthio)- c628295  
1384 C5H12S Ethyl propyl sulfide c4110503  
1385 C5H12S Propane, 2-(ethylthio)- c5145993  
1386 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1387 ClCOClCO Oxalyl chloride oxcl  
1388 CF3CN Acetonitrile, trifluoro- cf3cn  
1389 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1390 B2F4 Diboron tetrafluoride b2f4  
1391 B2Cl4 Diboron tetrachloride b2cl4  
1392 C2F4 Tetrafluoroethylene c2f4  
1393 C2F4+ Tetrafluoroethylene cation c2f4+  
1394 CF2CCl2 difluorodichloroethylene cf2ccl2  
1395 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene cfclcclf  
1396 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene cfclcfcl  
1397 C2FCl3 fluorotrichloroethene c2fcl3  
1398 C2Cl4 Tetrachloroethylene c2cl4  
1399 CF3OF Trifluoromethylhypofluorite cf3of  
1400 SOF4 Sulfur tetrafluoride oxide sof4  
1401 AsF5 Arsenic pentafluoride asf5  
1402 PCl5 Phosphorus pentachloride pcl5  
1403 SF5 Sulfur pentafluoride sf5  
1404 SF5+ pentafluoro sulfur cation sf5+  
1405 SbCl5 Antimony pentachloride sbcl5  
1406 BrF5 bromine pentafluoride brf5  
1407 ClF5 chlorinepentafluoride clf5  
1408 CF3CHO trifluoroacetaldehyde cf3cho  
1409 CCl3CHO trichloroacetaldehyde ccl3cho  
1410 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
1411 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1412 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1413 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1414 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
1415 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
1416 CF3COOH trifluoroacetic acid cf3cooh  
1417 C4H3ClO Furan, 2-chloro fur2cl  
1418 C4H3ClO Furan,3-chloro fur3cl  
1419 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1420 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1421 C4H8Cl2 1,4-Dichlorobutane c110565  
1422 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1423 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1424 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1425 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1426 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1427 C5H11Cl Pentane, 1-chloro- pencl1  
1428 C4H8O2 Butanoic acid bua  
1429 C6H5CH2 benzyl radical benzyl  
1430 C7H7 cycloheptatrienyl radical c7h7  
1431 C7H7+ cycloheptatrienyl cation c7h7+  
1432 C6H5CH3 toluene toluene  
1433 C7H8 cycloheptatriene cht  
1434 C7H8 Norbornadiene norbor  
1435 C7H8 Quadricyclane qucy  
1436 C7H12 Norbornane nor  
1437 C7H14 cycloheptane c7h14  
1438 C7H16 2-methylhexane 2mhex  
1439 C7H16 3-methylhexane hex3m  
1440 C7H16 heptane heptane  
1441 C6H7N 2-Methylpyridine mp  
1442 C6H5NH2 aniline aniline  
1443 C6H13N 2-Methylpiperidine pip2m  
1444 C6H13N cyclohexanamine cham  
1445 C6H15N triethylamine tea  
1446 N2O5 Dinitrogen pentoxide n2o5  
1447 C4H2O3 Maleic Anhydride malan  
1448 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1449 C6H5O phenoxy radical phenoxy  
1450 C5H5NO 2(1H)-Pyridinone c72762006  
1451 C5H5NO 2(3H)-Pyridinone c9000048  
1452 C5H5NO 2(5H)-Pyridinone c9000037  
1453 C5H5NO 2-Pyridinol c109104  
1454 C5H5NO 3(2H)-Pyridinone c9000004  
1455 C5H5NO 3(4H)-Pyridinone c9000026  
1456 C5H5NO 3(6H)-Pyridinone c9000015  
1457 C5H5NO 3-Pyridinol c109002  
1458 C5H5NO 4(1H)-Pryidinone c9000060  
1459 C5H5NO 4(3H)-Pryidinone c9000059  
1460 C5H5NO 4-Pyridinol c626642  
1461 C6H5OH phenol phenol  
1462 C6H6O 2,4-Cyclohexadienone c24599573  
1463 C6H6O 2,5-Cyclohexadienone c5664335  
1464 C6H5SH Benzenethiol phsh  
1465 HO2CCHNH2CH2OH Serine serine  
1466 C5H8O2 Acetylacetone acac  
1467 C4H8O2S Sulfolane sulfolane  
1468 C7H10 Norbornene norbornene  
1469 CH(C2H3)3 trivinyl methane tvm  
1470 C6H10O cyclohexanone chexo  
1471 C6H12O hexanal c6h12o  
1472 C3H7OC3H7 di-n-propyl ether propr  
1473 CF3COO- trifluoro acetate anion cf3coo-  
1474 CF3COF trifluoroacetyl fluoride cf3cof  
1475 CF3COCl trifluoroacetyl chloride cf3cocl  
1476 PF6 Hexafluorophosphate neutral pf6  
1477 PF6- Hexafluorophosphate ion pf6-  
1478 SeF6 Selenium hexafluoride sef6  
1479 SF5Cl sulfur chloropentafluoride sf5cl  
1480 CF3CHF2 pentafluoroethane cf3chf2  
1481 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1482 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1483 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1484 CCl3CHCl2 pentachloroethane ccl3chcl2  
1485 C6H5F Fluorobenzene bzf  
1486 C6H5Cl chlorobenzene bzcl  
1487 C6H5Br bromobenzene bzbr  
1488 C8H6 Calicene calicene  
1489 C6H5CCH phenylacetylene phac  
1490 C8H6 benzocyclobutadiene bcbd  
1491 C8H6 Pentalene pentalene  
1492 C6H5CHCH2 Styrene styrene  
1493 C8H8 cyclooctatetraene cot  
1494 C6H5CH2CH3 Ethylbenzene etbz  
1495 CH3C6H4CH3 meta-xylene mxylene  
1496 CH3C6H4CH3 paraxylene pxylene  
1497 C8H14 Bicyclo[2.2.2]octane bico222  
1498 C8H16 cyclooctane cyclooct  
1499 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1500 C8H18 Octane c8h18  
1501 C6H5CN phenyl cyanide phcn  
1502 C6H12N2 Triethylenediamine ted  
1503 C4O4-- squarate dianion c4o4--  
1504 S4N4 Tetrasulfur tetranitride s4n4  
1505 S8 Octasulfur s8  
1506 C6H4O2 parabenzoquinone pbq  
1507 C4H4N2O2 Uracil uracil  
1508 C6H5OCH3 Anisole anisole  
1509 C5H9NO2 Proline proline  
1510 C6H12O2 Methyl pivalate c598981  
1511 C6H12O2 Hexanoic acid hexa  
1512 C4F4 tetrafluorcyclobutadiene c4f4  
1513 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1514 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1515 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1516 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1517 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1518 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1519 C2F6 hexafluoroethane c2f6  
1520 IF7 Iodine heptafluoride if7  
1521 C6H4F2 metadifluorobenzene mdfb  
1522 C6H4F2 orthodifluorobenzene odfb  
1523 C6H4Cl2 1,2-dichlorobenzene dcb12  
1524 C6H4Cl2 1,3-dichlorobenzene dcb13  
1525 C6H4Cl2 1,4-dichlorobenzene dcb14  
1526 C6H5NO nitrosobenzene bzno  
1527 C9H8 Indene indene  
1528 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1529 C9H12 n-propyl benzene prbz  
1530 C9H20 Nonane nonane  
1531 C(CN)4 tetracyanomethane c5n4  
1532 C5H4N4 purine purine  
1533 C8H7N Indole indole  
1534 C3H3N3O3 cyanuric acid cyanuric  
1535 C6H5NO2 Nitrobenzene c6h5no2  
1536 C6H5COOH benzoic acid benzo  
1537 CH3COC6H5 acetophenone acph  
1538 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1539 C6H3F3 Benzene trifluoride 123 bzf3a  
1540 C10H8 Azulene azu  
1541 C10H8 naphthalene naph  
1542 C10H16 adamantane adamantane  
1543 C6N4 Tetracyanoethylene tcne  
1544 C6N4- tetracyanoethylene anion tcne-  
1545 C10H22 Decane decane  
1546 C4F6 perfluorobutadiene c4f6  
1547 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1548 C3F8 perfluoropropane c3f8  
1549 Fe(CO)5 Iron pentacarbonyl ipc  
1550 Fe(C5H5)2 ferrocene fecp2  
1551 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1552 C12H8 Acenaphthylene acenaph  
1553 C12H8 biphenylene biph  
1554 C12H10 biphenyl biphenyl  
1555 C12H10 Heptalene heptalene  
1556 C6H12O6 Inositol inositol  
1557 C6F6 hexafluorobenzene c6f6  
1558 S2F10 disulphur decafluoride s2f10  
1559 C14H10 Anthracene anth  
1560 C14H10 Phenanthrene phenanthrene  
1561 C14H14 Bibenzyl bibenzyl  
1562 C12H10N2 azobenzene azobenzene  
1563 C6H5COC6H5 benzophenone benzophenone  
1564 C16H10 Pyrene pyrene  
1565 C18H12 Tetracene tetracene  
1566 C19H16 Triphenylmethane tpm  
1567 C24H12 Coronene coronene  
1568 C60 Buckminsterfullerene c60