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/6-311G*

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	7.522
NaLi	lithium sodium	31.424	39.999	-8.576
C60	Buckminsterfullerene	73.481	79.000	-5.519
ClF3	Chlorine trifluoride	3.058	7.483	-4.426
SiH3Cl	chlorosilane	4.886	9.113	-4.227
ClF3	Chlorine trifluoride	3.612	7.483	-3.871
K	Potassium atom	40.186	43.400	-3.214
CSe2	Carbon diselenide	8.779	11.269	-2.490
CH2Br2	dibromomethane	6.198	8.680	-2.482
CS2	Carbon disulfide	6.298	8.749	-2.450
AsCl3	Arsenous trichloride	9.024	11.370	-2.346
BCl3	Borane, trichloro-	6.431	8.700	-2.269
CCl4	Carbon tetrachloride	7.763	10.002	-2.240
CH2Cl2	Methylene chloride	4.528	6.659	-2.131
HCCCl	Chloroacetylene	3.946	6.070	-2.124
Br2	Bromine diatomic	4.314	6.431	-2.118
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	6.356	8.401	-2.044
(CH3)3CC(CH3)3	tetramethylbutane	13.573	15.610	-2.037
CHCl3	Chloroform	6.121	8.129	-2.008
P	Phosphorus atom	1.695	3.630	-1.935
Cl2	Chlorine diatomic	2.677	4.610	-1.933
C10H8	naphthalene	15.583	17.400	-1.817
BrCN	Cyanogen bromide	4.016	5.824	-1.808
C6H5CHO	benzaldehyde	11.034	12.800	-1.766
CH3Br	methyl bromide	3.854	5.610	-1.756
CH2ClCH2Cl	Ethane, 1,2-dichloro-	6.256	8.000	-1.744
CF2Cl2	difluorodichloromethane	4.631	6.370	-1.740
CF3Br	Bromotrifluoromethane	3.984	5.650	-1.666
N2O4	Dinitrogen tetroxide	4.838	6.495	-1.657
HBr	hydrogen bromide	1.959	3.616	-1.656
C9H20	Nonane	15.747	17.370	-1.623
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.897	6.499	-1.603
C10H22	Decane	17.503	19.100	-1.597
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.927	6.499	-1.572
C2H4S	Thiirane	5.340	6.910	-1.569
CH3SCH3	Dimethyl sulfide	5.986	7.550	-1.564
H2Se	Hydrogen selenide	3.217	4.770	-1.553
C2H6O2S	Dimethyl sulfone	6.885	8.401	-1.516
C6H4Cl2	1,3-dichlorobenzene	12.247	13.729	-1.483
C2H5Br	Ethyl bromide	5.799	7.280	-1.482
CF3Cl	Methane, chlorotrifluoro-	3.188	4.650	-1.462
CH2ClCH2OH	2-Chloroethanol	5.428	6.880	-1.452
OCS	Carbonyl sulfide	3.645	5.090	-1.446
CH3CH2SH	ethanethiol	5.964	7.380	-1.416
C4H5N	Pyrrole	6.551	7.940	-1.389
CH3CH2CH2CN	Butanenitrile	7.026	8.400	-1.374
H2S	Hydrogen sulfide	2.269	3.631	-1.361
H2S	Hydrogen sulfide	2.269	3.631	-1.361
C4H4O	Furan	5.894	7.230	-1.336
C6H12	hex-1-ene	10.317	11.650	-1.334
CH3Cl	Methyl chloride	3.092	4.416	-1.323
CH3Cl	Methyl chloride	3.092	4.416	-1.323
CHCCH2CH3	1-Butyne	6.089	7.410	-1.321
CH3CH2SH	ethanethiol	6.068	7.380	-1.311
Si2H6	disilane	8.108	9.410	-1.302
C6H6	Benzene	8.678	9.959	-1.281
C5H10O	3-Pentanone	8.665	9.930	-1.265
CH3CCH	propyne	4.298	5.550	-1.252
CH2CHCHO	Acrolein	5.151	6.379	-1.229
NH2CH2CH2CH3	1-Propanamine	6.474	7.700	-1.226
HCl	Hydrogen chloride	1.291	2.515	-1.224
HCl	Hydrogen chloride	1.291	2.515	-1.223
C4H10O	Methyl propyl ether	7.653	8.860	-1.207
C5H8O	Cyclopentanone	8.049	9.250	-1.201
C3H4N2	1H-Imidazole	5.890	7.090	-1.200
O3	Ozone	1.883	3.079	-1.196
CH3SOCH3	Dimethyl sulfoxide	6.807	7.969	-1.162
As4	Arsenic tetramer	16.134	17.293	-1.159
CF3CHF2	pentafluoroethane	3.466	4.623	-1.157
CH2CO	Ketene	3.253	4.400	-1.147
AsH3	Arsine	4.352	5.468	-1.116
SF6	Sulfur Hexafluoride	3.399	4.490	-1.091
CH2CHCHO	Acrolein	5.301	6.379	-1.078
C2H2	Acetylene	2.414	3.487	-1.073
C2H2	Acetylene	2.414	3.487	-1.072
N2H4	Hydrazine	2.391	3.460	-1.069
C4H2	Diacetylene	5.744	6.811	-1.067
CH3SH	Methanethiol	4.125	5.186	-1.061
CH3SH	Methanethiol	4.125	5.186	-1.061
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.994	8.049	-1.056
C4H8O2	Ethyl acetate	7.587	8.620	-1.033
SO2	Sulfur dioxide	2.864	3.882	-1.019
SO2	Sulfur dioxide	2.864	3.882	-1.019
C2N2	Cyanogen	3.998	5.015	-1.017
SiH4	Silane	3.770	4.777	-1.007
SiH4	Silane	3.770	4.777	-1.007
CH2CHCH2CH3	1-Butene	6.830	7.830	-1.000
HCOOC2H5	Ethyl formate	5.886	6.880	-0.994
SeF6	Selenium hexafluoride	4.326	5.320	-0.994
C4H10O	Ethoxy ethane	7.742	8.730	-0.988
CH3NO2	Methane, nitro-	3.814	4.800	-0.985
CH3OCH3	Dimethyl ether	4.187	5.160	-0.973
CH3CH2CHO	Propanal	5.380	6.350	-0.970
C3H6O3	1,3,5-Trioxane	6.060	7.020	-0.959
NO2	Nitrogen dioxide	1.955	2.910	-0.955
NO2	Nitrogen dioxide	1.956	2.910	-0.955
C2H4	Ethylene	3.236	4.188	-0.952
C2H4	Ethylene	3.236	4.188	-0.952
C2H5CN	ethyl cyanide	5.293	6.240	-0.947
NF3	Nitrogen trifluoride	1.866	2.810	-0.943
CH3CH2OH	Ethanol	4.175	5.112	-0.938
SO3	Sulfur trioxide	3.364	4.297	-0.934
CH2CHCH3	Propene	5.057	5.990	-0.933
CH2CHCH3	Propene	5.057	5.990	-0.932
CH3CH2CH2CH3	Butane	7.089	8.020	-0.931
GeF4	Germanium tetrafluoride	3.135	4.050	-0.915
C3H6	Cyclopropane	4.749	5.640	-0.891
C3H6	Cyclopropane	4.749	5.640	-0.891
C2H4O	Ethylene oxide	3.550	4.431	-0.881
C3F6	hexafluoropropene	4.963	5.838	-0.876
CHF3	Methane, trifluoro-	1.926	2.801	-0.874
N2O	Nitrous oxide	2.128	2.998	-0.870
N2O	Nitrous oxide	2.128	2.998	-0.870
CH3COCH3	Acetone	5.410	6.270	-0.860
PF5	Phosphorus pentafluoride	2.796	3.650	-0.854
CH2F2	Methane, difluoro-	1.917	2.761	-0.843
C3H7OH	1-Propanol	5.838	6.670	-0.832
HCOOH	Formic acid	2.512	3.319	-0.807
HCOOH	Formic acid	2.512	3.319	-0.807
PH3	Phosphine	3.459	4.237	-0.778
PH3	Phosphine	3.459	4.237	-0.778
CH2CCH2	allene	4.914	5.690	-0.776
CH3OH	Methyl alcohol	2.435	3.210	-0.775
CH3OH	Methyl alcohol	2.435	3.210	-0.774
NH3	Ammonia	1.337	2.103	-0.765
NH3	Ammonia	1.338	2.103	-0.765
HCOOH	Formic acid	2.556	3.319	-0.763
H2CO	Formaldehyde	2.017	2.770	-0.753
H2CO	Formaldehyde	2.017	2.770	-0.752
CH3NH2	methyl amine	3.011	3.754	-0.742
CH3NH2	methyl amine	3.011	3.754	-0.742
HCN	Hydrogen cyanide	1.873	2.593	-0.720
HCN	Hydrogen cyanide	1.874	2.593	-0.720
BF3	Borane, trifluoro-	1.715	2.420	-0.704
H2O	Water	0.799	1.501	-0.702
H2O	Water	0.800	1.501	-0.701
CH3CN	Acetonitrile	3.595	4.280	-0.685
CO2	Carbon dioxide	1.867	2.507	-0.640
CO2	Carbon dioxide	1.867	2.507	-0.640
CH3F	Methyl fluoride	1.932	2.540	-0.608
CH3F	Methyl fluoride	1.932	2.540	-0.608
O2	Oxygen diatomic	0.972	1.562	-0.590
O2	Oxygen diatomic	0.972	1.562	-0.590
NO	Nitric oxide	1.108	1.698	-0.590
NO	Nitric oxide	1.108	1.698	-0.590
C2H6	Ethane	3.682	4.226	-0.544
C2H6	Ethane	3.682	4.226	-0.544
C2H6	Ethane	3.682	4.226	-0.544
C3H8	Propane	5.391	5.921	-0.530
C3H8	Propane	5.391	5.921	-0.530
B2H6	Diborane	4.594	5.115	-0.522
B2H6	Diborane	4.594	5.115	-0.522
F2	Fluorine diatomic	0.662	1.160	-0.498
CH3CHO	Acetaldehyde	3.783	4.278	-0.496
CH4	Methane	1.977	2.448	-0.471
CH4	Methane	1.977	2.448	-0.471
CO	Carbon monoxide	1.505	1.953	-0.448
HF	Hydrogen fluoride	0.368	0.800	-0.432
N2	Nitrogen diatomic	1.279	1.710	-0.431
N2	Nitrogen diatomic	1.279	1.710	-0.431
N2	Nitrogen diatomic	1.279	1.710	-0.431
Ne	Neon atom	0.083	0.381	-0.298
GeH4	Germane	4.505	4.770	-0.265
GeH4	Germane	4.505	4.770	-0.265
N2	Nitrogen diatomic	1.808	1.710	0.098
C10H8	Azulene	17.059	15.520	1.539
CaO	Calcium monoxide	6.964	2.841	4.124