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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XX	H-bond dimers
XXI	Oddities

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III.G.11.

Comparison of polarizabilities for B2PLYP=FULL/6-31G**

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	7.050
NaLi	lithium sodium	31.692	39.999	-8.308
SiH3Cl	chlorosilane	4.394	9.113	-4.720
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	13.947	17.886	-3.939
ClF3	Chlorine trifluoride	3.611	7.483	-3.872
C24H12	Coronene	39.012	42.499	-3.488
(CH3)3CC(CH3)3	tetramethylbutane	12.434	15.610	-3.176
C10H22	Decane	16.178	19.100	-2.922
C10H8	naphthalene	14.525	17.400	-2.875
CSe2	Carbon diselenide	8.429	11.269	-2.840
C9H20	Nonane	14.549	17.370	-2.821
AsCl3	Arsenous trichloride	8.564	11.370	-2.806
BCl3	Borane, trichloro-	5.898	8.700	-2.802
CCl4	Carbon tetrachloride	7.284	10.002	-2.718
C6H5CHO	benzaldehyde	10.334	12.800	-2.466
N2	Nitrogen diatomic	-0.723	1.710	-2.433
CS2	Carbon disulfide	6.321	8.749	-2.427
As4	Arsenic tetramer	14.876	17.293	-2.417
HCCCl	Chloroacetylene	3.663	6.070	-2.407
CH2Br2	dibromomethane	6.306	8.680	-2.374
CHCl3	Chloroform	5.774	8.129	-2.355
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	6.048	8.401	-2.353
CH2Cl2	Methylene chloride	4.317	6.659	-2.343
C6H4Cl2	1,3-dichlorobenzene	11.418	13.729	-2.312
Si2H6	disilane	7.187	9.410	-2.222
C6H12	hex-1-ene	9.473	11.650	-2.177
CH3SCH3	Dimethyl sulfide	5.607	7.550	-1.943
C2H6O2S	Dimethyl sulfone	6.460	8.401	-1.940
C4H5N	Pyrrole	6.027	7.940	-1.913
C6H6	Benzene	8.048	9.959	-1.912
Cl2	Chlorine diatomic	2.706	4.610	-1.904
C5H10O	3-Pentanone	8.065	9.930	-1.865
CH3CH2SH	ethanethiol	5.518	7.380	-1.862
C2H4S	Thiirane	5.055	6.910	-1.855
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.651	6.499	-1.849
CHCCH2CH3	1-Butyne	5.565	7.410	-1.845
P	Phosphorus atom	1.787	3.630	-1.843
CH3CH2CH2CN	Butanenitrile	6.567	8.400	-1.833
CH3CH2SH	ethanethiol	5.548	7.380	-1.831
CF2Cl2	difluorodichloromethane	4.561	6.370	-1.809
CH2ClCH2OH	2-Chloroethanol	5.111	6.880	-1.769
C4H4O	Furan	5.464	7.230	-1.766
H2Se	Hydrogen selenide	3.012	4.770	-1.758
C4H10O	Methyl propyl ether	7.108	8.860	-1.752
NH2CH2CH2CH3	1-Propanamine	5.954	7.700	-1.745
BrCN	Cyanogen bromide	4.079	5.824	-1.745
C5H8O	Cyclopentanone	7.519	9.250	-1.731
Br2	Bromine diatomic	4.705	6.431	-1.726
CH3SOCH3	Dimethyl sulfoxide	6.279	7.969	-1.690
CH3Br	methyl bromide	3.932	5.610	-1.678
C2H5Br	Ethyl bromide	5.603	7.280	-1.678
C4H2	Diacetylene	5.176	6.811	-1.634
C3H4N2	1H-Imidazole	5.466	7.090	-1.624
CH3CCH	propyne	3.935	5.550	-1.615
AsH3	Arsine	3.867	5.468	-1.601
CH2CHCHO	Acrolein	4.783	6.379	-1.597
CH2CHCH2CH3	1-Butene	6.244	7.830	-1.586
C4H10O	Ethoxy ethane	7.165	8.730	-1.565
C4H10O	1-Butanol	7.014	8.570	-1.555
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.521	8.049	-1.528
CH3CH2COOH	Propanoic Acid	5.437	6.960	-1.523
N2O4	Dinitrogen tetroxide	4.982	6.495	-1.513
CH3CH2CH2CH3	Butane	6.525	8.020	-1.495
SiH4	Silane	3.286	4.777	-1.491
SiH4	Silane	3.287	4.777	-1.491
C4H8O2	Ethyl acetate	7.130	8.620	-1.490
CF3Br	Bromotrifluoromethane	4.166	5.650	-1.484
H2S	Hydrogen sulfide	2.173	3.631	-1.457
H2S	Hydrogen sulfide	2.173	3.631	-1.457
CH2CHCHO	Acrolein	4.927	6.379	-1.453
CH3Cl	Methyl chloride	2.981	4.416	-1.435
CH3Cl	Methyl chloride	2.982	4.416	-1.434
HBr	hydrogen bromide	2.182	3.616	-1.433
CF3Cl	Methane, chlorotrifluoro-	3.225	4.650	-1.425
CH2CHCH3	Propene	4.626	5.990	-1.363
OCS	Carbonyl sulfide	3.730	5.090	-1.360
C2H2	Acetylene	2.147	3.487	-1.340
CH3CH2CHO	Propanal	5.013	6.350	-1.337
CH2CO	Ketene	3.071	4.400	-1.329
HCOOC2H5	Ethyl formate	5.580	6.880	-1.300
CH3SH	Methanethiol	3.895	5.186	-1.292
CH3SH	Methanethiol	3.895	5.186	-1.292
C2H5CN	ethyl cyanide	4.963	6.240	-1.277
CH3COCH3	Acetone	5.008	6.270	-1.262
C3H6	Cyclopropane	4.386	5.640	-1.254
HCl	Hydrogen chloride	1.265	2.515	-1.249
SeF6	Selenium hexafluoride	4.071	5.320	-1.249
C2H4	Ethylene	2.946	4.188	-1.242
C3H7OH	1-Propanol	5.433	6.670	-1.237
C3H6O3	1,3,5-Trioxane	5.784	7.020	-1.236
CH3OCH3	Dimethyl ether	3.937	5.160	-1.223
CH3CH2OH	Ethanol	3.905	5.112	-1.207
C2N2	Cyanogen	3.812	5.015	-1.203
N2H4	Hydrazine	2.262	3.460	-1.198
CH2CCH2	allene	4.494	5.690	-1.196
PH3	Phosphine	3.041	4.237	-1.195
PH3	Phosphine	3.042	4.237	-1.195
O3	Ozone	1.910	3.079	-1.169
CF3CHF2	pentafluoroethane	3.497	4.623	-1.127
CH3NO2	Methane, nitro-	3.716	4.800	-1.084
C2H4O	Ethylene oxide	3.387	4.431	-1.044
B2H6	Diborane	4.093	5.115	-1.022
B2H6	Diborane	4.094	5.115	-1.022
SF6	Sulfur Hexafluoride	3.523	4.490	-0.967
C3H8	Propane	4.960	5.921	-0.961
C3H8	Propane	4.961	5.921	-0.961
SO2	Sulfur dioxide	2.925	3.882	-0.957
CH3NH2	methyl amine	2.831	3.754	-0.922
CH3NH2	methyl amine	2.831	3.754	-0.922
NO2	Nitrogen dioxide	1.994	2.910	-0.916
NO2	Nitrogen dioxide	1.994	2.910	-0.916
C3F6	hexafluoropropene	4.929	5.838	-0.910
GeF4	Germanium tetrafluoride	3.155	4.050	-0.894
HCOOH	Formic acid	2.425	3.319	-0.894
HCOOH	Formic acid	2.426	3.319	-0.894
CH3CN	Acetonitrile	3.388	4.280	-0.891
CH3OH	Methyl alcohol	2.335	3.210	-0.875
CH3OH	Methyl alcohol	2.335	3.210	-0.875
SO3	Sulfur trioxide	3.431	4.297	-0.867
NH3	Ammonia	1.247	2.103	-0.856
NH3	Ammonia	1.247	2.103	-0.856
HCN	Hydrogen cyanide	1.742	2.593	-0.851
HCN	Hydrogen cyanide	1.743	2.593	-0.851
HCOOH	Formic acid	2.475	3.319	-0.844
N2O	Nitrous oxide	2.170	2.998	-0.828
N2O	Nitrous oxide	2.171	2.998	-0.827
H2CO	Formaldehyde	1.945	2.770	-0.825
H2CO	Formaldehyde	1.946	2.770	-0.824
NF3	Nitrogen trifluoride	1.986	2.810	-0.823
CHF3	Methane, trifluoro-	1.978	2.801	-0.823
CH2F2	Methane, difluoro-	1.946	2.761	-0.814
C2H6	Ethane	3.412	4.226	-0.814
C2H6	Ethane	3.412	4.226	-0.814
CH3CHO	Acetaldehyde	3.515	4.278	-0.763
PF5	Phosphorus pentafluoride	2.928	3.650	-0.722
H2O	Water	0.780	1.501	-0.721
H2O	Water	0.781	1.501	-0.721
GeH4	Germane	4.112	4.770	-0.658
GeH4	Germane	4.113	4.770	-0.657
CH3F	Methyl fluoride	1.908	2.540	-0.631
CH3F	Methyl fluoride	1.910	2.540	-0.630
CO2	Carbon dioxide	1.891	2.507	-0.616
CH4	Methane	1.855	2.448	-0.593
CH4	Methane	1.856	2.448	-0.592
NO	Nitric oxide	1.131	1.698	-0.567
O2	Oxygen diatomic	1.025	1.562	-0.537
O2	Oxygen diatomic	1.025	1.562	-0.537
CO	Carbon monoxide	1.420	1.953	-0.533
N2	Nitrogen diatomic	1.263	1.710	-0.447
N2	Nitrogen diatomic	1.263	1.710	-0.447
H2	Hydrogen diatomic	0.367	0.787	-0.420
F2	Fluorine diatomic	0.784	1.160	-0.377
HF	Hydrogen fluoride	0.424	0.800	-0.377
HF	Hydrogen fluoride	0.424	0.800	-0.376
Ne	Neon atom	0.182	0.381	-0.199
H2+	Hydrogen cation	0.302	0.469	-0.168
C10H8	Azulene	16.060	15.520	0.540
K	Potassium atom	44.257	43.400	0.857
CaO	Calcium monoxide	9.259	2.841	6.418