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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XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.G.11.

Comparison of polarizabilities for BLYP/3-21G

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	6.828
C60	Buckminsterfullerene	67.585	79.000	-11.415
NaLi	lithium sodium	32.514	39.999	-7.486
NaLi	lithium sodium	32.514	39.999	-7.486
C16H10	Pyrene	24.613	29.720	-5.107
C6H5Br	bromobenzene	9.731	14.700	-4.969
SiH3Cl	chlorosilane	4.476	9.113	-4.637
CHBr3	bromoform	7.203	11.840	-4.637
C14H10	Anthracene	22.287	26.700	-4.413
ClF3	Chlorine trifluoride	3.277	7.483	-4.206
CSe2	Carbon diselenide	7.064	11.269	-4.205
ClF3	Chlorine trifluoride	3.369	7.483	-4.114
CH2ClCH2CH3	Propane, 1-chloro-	5.960	10.000	-4.040
TiCl4	Titanium tetrachloride	11.025	15.001	-3.976
BBr3	Boron tribromide	7.393	11.351	-3.958
CH2ClCH2CH3	Propane, 1-chloro-	6.077	10.000	-3.923
CH2Br2	dibromomethane	4.972	8.680	-3.708
CH2Br2	dibromomethane	4.972	8.680	-3.708
C24H12	Coronene	38.903	42.499	-3.596
HI	Hydrogen iodide	1.943	5.453	-3.510
HI	Hydrogen iodide	1.943	5.453	-3.510
(CH3)3CC(CH3)3	tetramethylbutane	12.133	15.610	-3.477
Xe	Xenon atom	0.552	4.005	-3.454
PBr3	Phosphorus tribromide	11.023	14.380	-3.357
CH3I	methyl iodide	3.973	7.325	-3.352
CH3I	methyl iodide	3.973	7.325	-3.352
C10H8	naphthalene	14.069	17.400	-3.330
Br2	Bromine diatomic	3.120	6.431	-3.311
Br2	Bromine diatomic	3.120	6.431	-3.311
CH3CHBrCH3	i-propyl bromide	6.427	9.600	-3.173
BCl3	Borane, trichloro-	5.532	8.700	-3.168
C2H3Br	vinyl bromide	4.429	7.590	-3.161
C10H22	Decane	15.951	19.100	-3.148
CH2CHCHCH2	1,3-Butadiene	5.767	8.881	-3.114
CS2	Carbon disulfide	5.683	8.749	-3.066
C9H20	Nonane	14.324	17.370	-3.046
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	15.005	17.886	-2.881
C6H5CHO	benzaldehyde	9.921	12.800	-2.879
C6H5CHCH2	Styrene	11.531	14.409	-2.878
GeCl4	Germanium Tetrachloride	9.616	12.490	-2.874
CH2ClCHCl2	1,1,2-trichloroethane	7.401	10.260	-2.859
HCCCl	Chloroacetylene	3.235	6.070	-2.834
C6H5OCH3	Anisole	10.287	13.100	-2.812
C6H4Cl2	1,3-dichlorobenzene	10.981	13.729	-2.748
C6H15N	triethylamine	10.638	13.380	-2.742
Cl2CS	Thiophosgene	6.847	9.573	-2.725
BrCN	Cyanogen bromide	3.162	5.824	-2.662
BrCN	Cyanogen bromide	3.162	5.824	-2.662
CH3CH2CH2Br	n-propyl bromide	6.433	9.070	-2.637
C6H5Cl	chlorobenzene	9.236	11.861	-2.625
CCl3CHO	trichloroacetaldehyde	7.877	10.500	-2.624
C6H5NH2	aniline	9.008	11.581	-2.572
CH3Br	methyl bromide	3.047	5.610	-2.563
CH3Br	methyl bromide	3.047	5.610	-2.563
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	5.839	8.401	-2.562
CCl4	Carbon tetrachloride	7.466	10.002	-2.536
C8H18	Octane	12.703	15.239	-2.536
C6H5OH	phenol	8.384	10.909	-2.525
C6H5F	Fluorobenzene	7.690	10.200	-2.510
C2H5Br	Ethyl bromide	4.773	7.280	-2.508
C2H5Br	Ethyl bromide	4.773	7.280	-2.508
CH2Cl2	Methylene chloride	4.153	6.659	-2.507
C12H10	biphenyl	17.143	19.640	-2.497
AsCl3	Arsenous trichloride	8.895	11.370	-2.475
C6H4O2	parabenzoquinone	8.785	11.229	-2.444
HBr	hydrogen bromide	1.173	3.616	-2.442
HBr	hydrogen bromide	1.173	3.616	-2.442
C6H5CH3	toluene	9.442	11.861	-2.419
H2Se	Hydrogen selenide	2.355	4.770	-2.416
H2Se	Hydrogen selenide	2.355	4.770	-2.416
CF3Br	Bromotrifluoromethane	3.241	5.650	-2.409
CF3Br	Bromotrifluoromethane	3.241	5.650	-2.409
CH2ClCH2Cl	Ethane, 1,2-dichloro-	5.599	8.000	-2.402
C6H12	hex-1-ene	9.255	11.650	-2.395
CHCl3	Chloroform	5.765	8.129	-2.365
C6H6	Benzene	7.624	9.959	-2.336
Na	Sodium atom	21.779	24.110	-2.331
C4H5N	Pyrrole	5.624	7.940	-2.316
C7H16	heptane	11.089	13.371	-2.282
C6H12	Cyclohexane	8.726	11.000	-2.274
C10H16	adamantane	13.696	15.930	-2.234
Li	Lithium atom	22.102	24.330	-2.228
Li	Lithium atom	22.102	24.330	-2.228
CHFCl2	fluorodichloromethane	4.385	6.611	-2.225
C6H10O	cyclohexanone	8.906	11.061	-2.154
Cl2	Chlorine diatomic	2.457	4.610	-2.153
CH2CHCH2CH2CH3	1-pentene	7.519	9.650	-2.131
P	Phosphorus atom	1.510	3.630	-2.120
C5H10O	3-Pentanone	7.811	9.930	-2.119
C4H4O	Furan	5.119	7.230	-2.111
C3F8	perfluoropropane	4.427	6.525	-2.098
C3H7OC3H7	di-n-propyl ether	10.129	12.219	-2.091
CH3CH2CH2CN	Butanenitrile	6.314	8.400	-2.086
CHCCH2CH3	1-Butyne	5.328	7.410	-2.082
CH3SCH3	Dimethyl sulfide	5.478	7.550	-2.072
C6H5CN	phenyl cyanide	9.944	11.981	-2.037
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.466	6.499	-2.033
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.468	6.499	-2.031
C2H8N2	Ethylenediamine	5.176	7.200	-2.024
CH3CH2SH	ethanethiol	5.357	7.380	-2.023
CH2CHCH2CH2CH3	1-pentene	7.636	9.650	-2.014
C2H4S	Thiirane	4.896	6.910	-2.014
N2O4	Dinitrogen tetroxide	4.491	6.495	-2.004
CH3CH2SH	ethanethiol	5.377	7.380	-2.003
C3H4N2	1H-Imidazole	5.114	7.090	-1.976
BeH2	beryllium dihydride	2.370	4.340	-1.971
C5H11N	Piperidine	8.357	10.320	-1.963
C3H7OC3H7	di-n-propyl ether	10.273	12.219	-1.946
C4H2	Diacetylene	4.866	6.811	-1.945
C4H2	Diacetylene	4.866	6.811	-1.945
C5H8O	Cyclopentanone	7.307	9.250	-1.942
Si2H6	disilane	7.468	9.410	-1.942
CF2Cl2	difluorodichloromethane	4.434	6.370	-1.936
AsH3	Arsine	3.532	5.468	-1.936
AsH3	Arsine	3.533	5.468	-1.935
NH2CH2CH2CH3	1-Propanamine	5.771	7.700	-1.929
CH2ClCH2OH	2-Chloroethanol	4.961	6.880	-1.919
C4H6O2	2,3-Butanedione	6.286	8.201	-1.915
C5H10	Cyclopentane	7.263	9.170	-1.907
CH3COCH2CH3	2-Butanone	6.294	8.190	-1.896
C5H11N	Piperidine	8.427	10.320	-1.892
CH2CHCHO	Acrolein	4.513	6.379	-1.866
C4H6O2	2,3-Butanedione	6.355	8.201	-1.846
OCS	Carbonyl sulfide	3.247	5.090	-1.843
CH3CCH	propyne	3.708	5.550	-1.842
C4H10O	Methyl propyl ether	7.018	8.860	-1.842
C3H8O2	Methane, dimethoxy-	5.861	7.700	-1.839
C3H7NO	dimethylformamide	5.989	7.809	-1.820
C3H7NO	dimethylformamide	5.989	7.809	-1.820
CH2CHCH2CH3	1-Butene	6.024	7.830	-1.807
CH2CHCH2CH3	1-Butene	6.024	7.830	-1.807
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.251	8.049	-1.799
CH3CH2COOH	Propanoic Acid	5.215	6.960	-1.745
CH3CH2CH2CH3	Butane	6.275	8.020	-1.744
Cl	Chlorine atom	0.442	2.180	-1.738
Cl	Chlorine atom	0.442	2.180	-1.738
CH2CHCHO	Acrolein	4.642	6.379	-1.738
CH2CHCHO	Acrolein	4.642	6.379	-1.737
CH3CH(CH3)CH3	Isobutane	6.281	8.009	-1.728
CF3Cl	Methane, chlorotrifluoro-	2.929	4.650	-1.721
CH3CH2CH2CH3	Butane	6.329	8.020	-1.691
C4H10O	1-Butanol	6.886	8.570	-1.684
H2S	Hydrogen sulfide	1.953	3.631	-1.678
H2S	Hydrogen sulfide	1.953	3.631	-1.677
CH2CO	Ketene	2.734	4.400	-1.666
CH3Cl	Methyl chloride	2.758	4.416	-1.658
CH3Cl	Methyl chloride	2.758	4.416	-1.658
C2F6	hexafluoroethane	3.017	4.668	-1.650
C4H10O	Ethoxy ethane	7.094	8.730	-1.636
C4H8O2	Ethyl acetate	6.997	8.620	-1.623
C3H8O2	Methane, dimethoxy-	6.087	7.700	-1.613
C2H2	Acetylene	1.897	3.487	-1.590
CH2CHCH3	Propene	4.418	5.990	-1.572
CH3CH2CHO	Propanal	4.783	6.350	-1.567
HCl	Hydrogen chloride	0.948	2.515	-1.567
HCl	Hydrogen chloride	0.948	2.515	-1.566
CH2FCl	fluorochloromethane	2.945	4.509	-1.565
C2N2	Cyanogen	3.459	5.015	-1.555
CF3CHF2	pentafluoroethane	3.076	4.623	-1.547
C2H5CN	ethyl cyanide	4.716	6.240	-1.524
SeF6	Selenium hexafluoride	3.821	5.320	-1.499
HCOOC2H5	Ethyl formate	5.406	6.880	-1.474
CH3COCH3	Acetone	4.800	6.270	-1.469
CH3SH	Methanethiol	3.722	5.186	-1.465
CH3SH	Methanethiol	3.722	5.186	-1.465
C3H7ONO	Propyl nitrite	7.035	8.500	-1.465
CH2CCH2	allene	4.232	5.690	-1.458
Ar	Argon atom	0.214	1.664	-1.450
C3H6	Cyclopropane	4.191	5.640	-1.449
C2H4	Ethylene	2.739	4.188	-1.449
C2H4	Ethylene	2.739	4.188	-1.449
SiH4	Silane	3.333	4.777	-1.445
SiH4	Silane	3.334	4.777	-1.443
CF3CH2F	1,1,1,2-tetrafluoroethane	3.109	4.549	-1.441
CHF2Cl	difluorochloromethane	3.004	4.440	-1.435
As4	Arsenic tetramer	15.873	17.293	-1.420
C3H5Cl	1-Propene, 3-chloro-	5.987	7.400	-1.414
O3	Ozone	1.674	3.079	-1.406
CHONH2	formamide	2.680	4.080	-1.399
CHONH2	formamide	2.680	4.080	-1.399
C3F6	hexafluoropropene	4.444	5.838	-1.395
C3H7OH	1-Propanol	5.301	6.670	-1.369
N2H4	Hydrazine	2.101	3.460	-1.359
GeF4	Germanium tetrafluoride	2.693	4.050	-1.357
CH3NO2	Methane, nitro-	3.445	4.800	-1.355
GeF4	Germanium tetrafluoride	2.696	4.050	-1.354
C3H7OH	1-Propanol	5.321	6.670	-1.349
C3H6O3	1,3,5-Trioxane	5.683	7.020	-1.336
CH3SOCH3	Dimethyl sulfoxide	6.644	7.969	-1.326
CH3OCH3	Dimethyl ether	3.838	5.160	-1.322
CH3CH2OH	Ethanol	3.800	5.112	-1.312
C3H7ONO	Propyl nitrite	7.216	8.500	-1.284
NO2	Nitrogen dioxide	1.649	2.910	-1.261
NO2	Nitrogen dioxide	1.650	2.910	-1.261
C6F6	hexafluorobenzene	8.322	9.580	-1.258
N2O	Nitrous oxide	1.786	2.998	-1.212
N2O	Nitrous oxide	1.786	2.998	-1.212
PH3	Phosphine	3.034	4.237	-1.202
PH3	Phosphine	3.035	4.237	-1.202
C2H6O2S	Dimethyl sulfone	7.221	8.401	-1.180
GeH4	Germane	3.593	4.770	-1.177
C2H4O	Ethylene oxide	3.254	4.431	-1.176
GeH4	Germane	3.597	4.770	-1.173
SO2	Sulfur dioxide	2.713	3.882	-1.169
C3H2N2	Malononitrile	4.645	5.790	-1.144
C3H8	Propane	4.780	5.921	-1.141
C3H8	Propane	4.780	5.921	-1.141
CHF3	Methane, trifluoro-	1.662	2.801	-1.139
CH3CN	Acetonitrile	3.158	4.280	-1.122
HCOOH	Formic acid	2.208	3.319	-1.112
HCOOH	Formic acid	2.210	3.319	-1.109
CH3NH2	methyl amine	2.679	3.754	-1.074
CH3NH2	methyl amine	2.680	3.754	-1.074
CH3NH2	methyl amine	2.680	3.754	-1.074
B2H6	Diborane	4.058	5.115	-1.057
B2H6	Diborane	4.059	5.115	-1.057
HCN	Hydrogen cyanide	1.539	2.593	-1.054
NH3	Ammonia	1.050	2.103	-1.053
NH3	Ammonia	1.050	2.103	-1.053
HCOOH	Formic acid	2.269	3.319	-1.051
HCN	Hydrogen cyanide	1.543	2.593	-1.051
CH2F2	Methane, difluoro-	1.726	2.761	-1.035
C2H6	Ethane	3.192	4.226	-1.034
H2CO	Formaldehyde	1.759	2.770	-1.011
H2CO	Formaldehyde	1.759	2.770	-1.011
NF3	Nitrogen trifluoride	1.832	2.810	-0.978
CH3OH	Methyl alcohol	2.236	3.210	-0.974
CH3OH	Methyl alcohol	2.236	3.210	-0.973
C2H6	Ethane	3.256	4.226	-0.970
C2H6	Ethane	3.257	4.226	-0.969
CH3CHO	Acetaldehyde	3.327	4.278	-0.951
CH3CHO	Acetaldehyde	3.327	4.278	-0.951
B	Boron atom	2.090	3.030	-0.940
F2SO	Thionyl Fluoride	2.995	3.927	-0.932
CO2	Carbon dioxide	1.586	2.507	-0.922
CO2	Carbon dioxide	1.586	2.507	-0.922
C2H5F	fluoroethane	3.273	4.164	-0.891
C	Carbon atom	0.901	1.760	-0.859
C	Carbon atom	0.901	1.760	-0.859
PF5	Phosphorus pentafluoride	2.811	3.650	-0.839
H2O	Water	0.673	1.501	-0.828
H2O	Water	0.673	1.501	-0.828
FCN	Cyanogen fluoride	1.725	2.550	-0.825
NO	Nitric oxide	0.892	1.698	-0.806
NO	Nitric oxide	0.892	1.698	-0.806
SF6	Sulfur Hexafluoride	3.703	4.490	-0.787
SF6	Sulfur Hexafluoride	3.703	4.490	-0.787
CH3F	Methyl fluoride	1.754	2.540	-0.786
CH3F	Methyl fluoride	1.754	2.540	-0.786
O2	Oxygen diatomic	0.792	1.562	-0.770
O2	Oxygen diatomic	0.792	1.562	-0.770
CH4	Methane	1.729	2.448	-0.719
CH4	Methane	1.730	2.448	-0.718
CO	Carbon monoxide	1.257	1.953	-0.696
SO3	Sulfur trioxide	3.608	4.297	-0.689
F2	Fluorine diatomic	0.478	1.160	-0.682
N2	Nitrogen diatomic	1.031	1.710	-0.679
N2	Nitrogen diatomic	1.031	1.710	-0.679
N2	Nitrogen diatomic	1.031	1.710	-0.679
N	Nitrogen atom	0.442	1.100	-0.658
O	Oxygen atom	0.181	0.802	-0.621
B3N3H6	borazine	7.423	8.000	-0.577
HF	Hydrogen fluoride	0.275	0.800	-0.525
F	Fluorine atom	0.068	0.557	-0.489
F	Fluorine atom	0.068	0.557	-0.489
Ne	Neon atom	0.018	0.381	-0.363
Ne	Neon atom	0.018	0.381	-0.363
CO	Carbon monoxide	1.642	1.953	-0.311
C10H8	Azulene	15.414	15.520	-0.106
Be	Beryllium atom	5.771	5.600	0.171
Be	Beryllium atom	5.771	5.600	0.171
N2	Nitrogen diatomic	9.898	1.710	8.188
CaO	Calcium monoxide	12.882	2.841	10.041
CaO	Calcium monoxide	12.882	2.841	10.041