National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

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III.G.11.

Comparison of polarizabilities for B3LYPultrafine/6-31G**

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	7.159
C60	Buckminsterfullerene	69.469	79.000	-9.531
NaLi	lithium sodium	30.858	39.999	-9.141
SiH3Cl	chlorosilane	4.507	9.113	-4.606
ClF3	Chlorine trifluoride	3.073	7.483	-4.410
ClF3	Chlorine trifluoride	3.584	7.483	-3.899
CSe2	Carbon diselenide	8.293	11.269	-2.977
(CH3)3CC(CH3)3	tetramethylbutane	12.673	15.610	-2.937
BCl3	Borane, trichloro-	5.969	8.700	-2.731
AsCl3	Arsenous trichloride	8.682	11.370	-2.688
C10H8	naphthalene	14.754	17.400	-2.646
C10H22	Decane	16.513	19.100	-2.586
CCl4	Carbon tetrachloride	7.472	10.002	-2.531
CS2	Carbon disulfide	6.224	8.749	-2.525
C9H20	Nonane	14.848	17.370	-2.523
K	Potassium atom	41.024	43.400	-2.376
HCCCl	Chloroacetylene	3.726	6.070	-2.343
As4	Arsenic tetramer	14.965	17.293	-2.328
C6H5CHO	benzaldehyde	10.498	12.800	-2.302
CH2Br2	dibromomethane	6.417	8.680	-2.263
CH2Cl2	Methylene chloride	4.402	6.659	-2.257
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	6.170	8.401	-2.231
CHCl3	Chloroform	5.912	8.129	-2.217
C6H4Cl2	1,3-dichlorobenzene	11.612	13.729	-2.117
CH2ClCH2Cl	Ethane, 1,2-dichloro-	5.970	8.000	-2.030
Si2H6	disilane	7.385	9.410	-2.025
C6H12	hex-1-ene	9.682	11.650	-1.968
Cl2	Chlorine diatomic	2.730	4.610	-1.880
C2H6O2S	Dimethyl sulfone	6.545	8.401	-1.856
CH3SCH3	Dimethyl sulfide	5.703	7.550	-1.847
P	Phosphorus atom	1.793	3.630	-1.837
C4H5N	Pyrrole	6.106	7.940	-1.833
C6H6	Benzene	8.151	9.959	-1.809
C2H4S	Thiirane	5.121	6.910	-1.789
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.734	6.499	-1.766
CH3CH2SH	ethanethiol	5.615	7.380	-1.765
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.764	6.499	-1.735
CH3CH2SH	ethanethiol	5.651	7.380	-1.729
CF2Cl2	difluorodichloromethane	4.644	6.370	-1.727
C5H10O	3-Pentanone	8.206	9.930	-1.724
H2Se	Hydrogen selenide	3.046	4.770	-1.724
CHCCH2CH3	1-Butyne	5.690	7.410	-1.720
CH3CH2CH2CN	Butanenitrile	6.684	8.400	-1.716
BrCN	Cyanogen bromide	4.111	5.824	-1.713
Br2	Bromine diatomic	4.735	6.431	-1.696
C4H4O	Furan	5.536	7.230	-1.694
N2O4	Dinitrogen tetroxide	4.811	6.495	-1.684
CH2ClCH2OH	2-Chloroethanol	5.204	6.880	-1.676
NH2CH2CH2CH3	1-Propanamine	6.067	7.700	-1.632
CH3Br	methyl bromide	3.978	5.610	-1.632
C5H8O	Cyclopentanone	7.623	9.250	-1.626
C4H10O	Methyl propyl ether	7.246	8.860	-1.614
CH3SOCH3	Dimethyl sulfoxide	6.372	7.969	-1.597
C2H5Br	Ethyl bromide	5.701	7.280	-1.579
C3H4N2	1H-Imidazole	5.533	7.090	-1.557
AsH3	Arsine	3.913	5.468	-1.555
CH3CCH	propyne	4.025	5.550	-1.525
CH2CHCHO	Acrolein	4.871	6.379	-1.508
C4H2	Diacetylene	5.313	6.811	-1.497
CH2CHCH2CH3	1-Butene	6.377	7.830	-1.453
CF3Br	Bromotrifluoromethane	4.217	5.650	-1.434
H2S	Hydrogen sulfide	2.201	3.631	-1.430
H2S	Hydrogen sulfide	2.201	3.631	-1.429
C4H10O	Ethoxy ethane	7.302	8.730	-1.428
OCS	Carbonyl sulfide	3.670	5.090	-1.420
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.632	8.049	-1.417
HBr	hydrogen bromide	2.206	3.616	-1.409
SiH4	Silane	3.378	4.777	-1.399
SiH4	Silane	3.378	4.777	-1.399
CH3Cl	Methyl chloride	3.021	4.416	-1.395
CH3Cl	Methyl chloride	3.021	4.416	-1.395
C4H8O2	Ethyl acetate	7.235	8.620	-1.385
CF3Cl	Methane, chlorotrifluoro-	3.268	4.650	-1.382
CH3CH2CH2CH3	Butane	6.643	8.020	-1.376
CH2CHCHO	Acrolein	5.016	6.379	-1.364
CH2CO	Ketene	3.056	4.400	-1.344
C2H2	Acetylene	2.181	3.487	-1.306
C2H2	Acetylene	2.181	3.487	-1.306
CH2CHCH3	Propene	4.723	5.990	-1.266
CH2CHCH3	Propene	4.723	5.990	-1.266
CH3CH2CHO	Propanal	5.094	6.350	-1.256
HCl	Hydrogen chloride	1.280	2.515	-1.235
HCl	Hydrogen chloride	1.280	2.515	-1.235
CH3SH	Methanethiol	3.952	5.186	-1.234
CH3SH	Methanethiol	3.952	5.186	-1.234
HCOOC2H5	Ethyl formate	5.650	6.880	-1.230
C2H5CN	ethyl cyanide	5.043	6.240	-1.197
C3H6	Cyclopropane	4.447	5.640	-1.193
C3H6	Cyclopropane	4.447	5.640	-1.193
C2H4	Ethylene	2.997	4.188	-1.191
C2H4	Ethylene	2.997	4.188	-1.191
CH3COCH3	Acetone	5.084	6.270	-1.186
SeF6	Selenium hexafluoride	4.152	5.320	-1.168
N2H4	Hydrazine	2.301	3.460	-1.159
C2N2	Cyanogen	3.859	5.015	-1.155
CH3OCH3	Dimethyl ether	4.009	5.160	-1.151
PH3	Phosphine	3.091	4.237	-1.145
PH3	Phosphine	3.092	4.237	-1.145
C3H6O3	1,3,5-Trioxane	5.878	7.020	-1.141
CH3CH2OH	Ethanol	3.975	5.112	-1.137
C3H7OH	1-Propanol	5.533	6.670	-1.136
O3	Ozone	1.945	3.079	-1.134
CH2CCH2	allene	4.572	5.690	-1.118
CF3CHF2	pentafluoroethane	3.537	4.623	-1.086
CH3NO2	Methane, nitro-	3.727	4.800	-1.073
SO2	Sulfur dioxide	2.872	3.882	-1.011
SO2	Sulfur dioxide	2.872	3.882	-1.011
C2H4O	Ethylene oxide	3.425	4.431	-1.006
B2H6	Diborane	4.163	5.115	-0.953
B2H6	Diborane	4.163	5.115	-0.952
SO3	Sulfur trioxide	3.360	4.297	-0.937
NO2	Nitrogen dioxide	1.982	2.910	-0.928
NO2	Nitrogen dioxide	1.982	2.910	-0.928
SF6	Sulfur Hexafluoride	3.576	4.490	-0.914
HCOOH	Formic acid	2.437	3.319	-0.882
HCOOH	Formic acid	2.437	3.319	-0.882
C3H8	Propane	5.046	5.921	-0.876
C3H8	Propane	5.046	5.921	-0.876
CH3NH2	methyl amine	2.881	3.754	-0.873
CH3NH2	methyl amine	2.881	3.754	-0.873
N2O	Nitrous oxide	2.126	2.998	-0.872
N2O	Nitrous oxide	2.126	2.998	-0.872
C3F6	hexafluoropropene	4.988	5.838	-0.850
CH3CN	Acetonitrile	3.438	4.280	-0.842
HCN	Hydrogen cyanide	1.755	2.593	-0.838
HCN	Hydrogen cyanide	1.755	2.593	-0.838
CH3OH	Methyl alcohol	2.373	3.210	-0.837
CH3OH	Methyl alcohol	2.373	3.210	-0.836
HCOOH	Formic acid	2.485	3.319	-0.834
NH3	Ammonia	1.270	2.103	-0.832
NH3	Ammonia	1.270	2.103	-0.832
GeF4	Germanium tetrafluoride	3.221	4.050	-0.829
NF3	Nitrogen trifluoride	1.992	2.810	-0.817
H2CO	Formaldehyde	1.964	2.770	-0.805
H2CO	Formaldehyde	1.964	2.770	-0.805
CHF3	Methane, trifluoro-	1.998	2.801	-0.803
CH2F2	Methane, difluoro-	1.973	2.761	-0.787
C2H6	Ethane	3.464	4.226	-0.762
C2H6	Ethane	3.464	4.226	-0.762
C2H6	Ethane	3.464	4.226	-0.762
BF3	Borane, trifluoro-	1.688	2.420	-0.732
CH3CHO	Acetaldehyde	3.566	4.278	-0.712
H2O	Water	0.793	1.501	-0.708
H2O	Water	0.794	1.501	-0.707
PF5	Phosphorus pentafluoride	2.972	3.650	-0.677
CO2	Carbon dioxide	1.850	2.507	-0.657
CO2	Carbon dioxide	1.850	2.507	-0.657
CH3F	Methyl fluoride	1.936	2.540	-0.604
CH3F	Methyl fluoride	1.936	2.540	-0.604
GeH4	Germane	4.189	4.770	-0.581
GeH4	Germane	4.189	4.770	-0.581
NO	Nitric oxide	1.126	1.698	-0.573
NO	Nitric oxide	1.126	1.698	-0.573
CH4	Methane	1.879	2.448	-0.569
CH4	Methane	1.879	2.448	-0.569
CO	Carbon monoxide	1.411	1.953	-0.542
O2	Oxygen diatomic	1.031	1.562	-0.531
O2	Oxygen diatomic	1.031	1.562	-0.531
N2	Nitrogen diatomic	1.265	1.710	-0.445
N2	Nitrogen diatomic	1.265	1.710	-0.445
N2	Nitrogen diatomic	1.265	1.710	-0.445
H2	Hydrogen diatomic	0.372	0.787	-0.416
F2	Fluorine diatomic	0.781	1.160	-0.379
HF	Hydrogen fluoride	0.429	0.800	-0.371
Ne	Neon atom	0.182	0.381	-0.199
H2+	Hydrogen cation	0.314	0.469	-0.155
N2	Nitrogen diatomic	1.952	1.710	0.242
C10H8	Azulene	16.174	15.520	0.654
CaO	Calcium monoxide	12.045	2.841	9.204