National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B2PLYP/cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 4.616    
HCCCl Chloroacetylene 4.616    
NaLi lithium sodium 32.817 39.999 -7.182
CH3CHClCH2CH3 Butane, 2-chloro- 9.038 12.499 -3.461
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.088 11.301 -2.212
PBr3 Phosphorus tribromide 12.228 14.380 -2.152
CHBr3 bromoform 9.842 11.840 -1.998
CHBr3 bromoform 9.842 11.840 -1.998
PCl3 Phosphorus trichloride 8.760 10.634 -1.874
PCl3 Phosphorus trichloride 8.760 10.634 -1.874
CSe2 Carbon diselenide 9.465 11.269 -1.805
C5H12O 1-Pentanol 9.811 11.581 -1.770
AsCl3 Arsenous trichloride 9.613 11.370 -1.757
CS2 Carbon disulfide 7.058 8.749 -1.691
BCl3 Borane, trichloro- 7.062 8.700 -1.638
C14H10 Anthracene 25.109 26.700 -1.591
CH2ClCHCl2 1,1,2-trichloroethane 8.727 10.260 -1.533
CH2Cl2 Methylene chloride 5.207 6.659 -1.453
CH2Cl2 Methylene chloride 5.207 6.659 -1.453
(CH3)3CC(CH3)3 tetramethylbutane 14.170 15.610 -1.439
SiCl4 Silane, tetrachloro- 9.905 11.269 -1.365
CCl4 Carbon tetrachloride 8.645 10.002 -1.357
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.054 8.401 -1.347
CH3CCl3 Ethane, 1,1,1-trichloro- 8.802 10.120 -1.317
CHFCl2 fluorodichloromethane 5.304 6.611 -1.307
CHFCl2 fluorodichloromethane 5.304 6.611 -1.307
CFCl3 Trichloromonofluoromethane 6.984 8.249 -1.265
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.784 8.030 -1.247
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.784 8.030 -1.247
Cl2 Chlorine diatomic 3.379 4.610 -1.231
BrCN Cyanogen bromide 4.599 5.824 -1.225
CHCl3 Chloroform 6.907 8.129 -1.223
CHCl3 Chloroform 6.907 8.129 -1.223
CCl2O Phosgene 5.574 6.790 -1.216
CCl2O Phosgene 5.574 6.790 -1.216
Br2 Bromine diatomic 5.221 6.431 -1.210
H2Se Hydrogen selenide 3.568 4.770 -1.202
H2Se Hydrogen selenide 3.568 4.770 -1.202
PF3 Phosphorus trifluoride 3.250 4.414 -1.164
PF3 Phosphorus trifluoride 3.250 4.414 -1.164
TiCl4 Titanium tetrachloride 13.854 15.001 -1.147
C2H4S Thiirane 5.779 6.910 -1.131
C2H4S Thiirane 5.779 6.910 -1.131
CH3Br methyl bromide 4.486 5.610 -1.124
CH3Br methyl bromide 4.486 5.610 -1.124
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.028 8.150 -1.122
CH3CH2Cl Ethyl chloride 5.469 6.590 -1.121
CH3CH2Cl Ethyl chloride 5.469 6.590 -1.121
C6H5CHO benzaldehyde 11.695 12.800 -1.106
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.409 6.499 -1.090
C5H11Cl Pentane, 1-chloro- 10.910 12.000 -1.090
C2H6O2S Dimethyl sulfone 7.311 8.401 -1.090
CHClCCl2 Trichloroethylene 8.661 9.751 -1.089
C6H5OCH3 Anisole 12.020 13.100 -1.080
HBr hydrogen bromide 2.544 3.616 -1.071
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.436 6.499 -1.064
CH3CHCl2 Ethane, 1,1-dichloro- 7.099 8.161 -1.061
CH3CHCl2 Ethane, 1,1-dichloro- 7.099 8.161 -1.061
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.944 8.000 -1.056
CH3SCH3 Dimethyl sulfide 6.513 7.550 -1.037
CH3SCH3 Dimethyl sulfide 6.513 7.550 -1.037
C10H8 naphthalene 16.366 17.400 -1.034
CF2Cl2 difluorodichloromethane 5.347 6.370 -1.024
CF2Cl2 difluorodichloromethane 5.347 6.370 -1.024
C5H12 Propane, 2,2-dimethyl- 9.228 10.240 -1.012
CF3Br Bromotrifluoromethane 4.640 5.650 -1.010
O3 Ozone 2.071 3.079 -1.008
CH2CCl2 Ethene, 1,1-dichloro- 6.867 7.830 -0.964
CH2CCl2 Ethene, 1,1-dichloro- 6.867 7.830 -0.964
C6H5CHCH2 Styrene 13.464 14.409 -0.946
CH3CH2SH ethanethiol 6.441 7.380 -0.939
CH3CH2SH ethanethiol 6.441 7.380 -0.939
C6H5F Fluorobenzene 9.278 10.200 -0.922
SeF6 Selenium hexafluoride 4.409 5.320 -0.911
C2H8N2 Ethylenediamine 6.296 7.200 -0.904
C6H5OH phenol 10.010 10.909 -0.899
CF3Cl Methane, chlorotrifluoro- 3.763 4.650 -0.887
CH2ClCH2OH 2-Chloroethanol 5.997 6.880 -0.883
H2S Hydrogen sulfide 2.747 3.631 -0.883
H2S Hydrogen sulfide 2.747 3.631 -0.883
CH3CH2SH ethanethiol 6.497 7.380 -0.882
C6H4O2 parabenzoquinone 10.350 11.229 -0.880
C6H10O cyclohexanone 10.185 11.061 -0.875
C3H8O2 Methane, dimethoxy- 6.829 7.700 -0.871
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.132 8.000 -0.868
C9H20 Nonane 16.511 17.370 -0.860
OCS Carbonyl sulfide 4.243 5.090 -0.847
OCS Carbonyl sulfide 4.243 5.090 -0.847
CH3CH(NH2)CH3 2-Propanamine 6.925 7.769 -0.845
CH3CH(NH2)CH3 2-Propanamine 6.925 7.769 -0.845
C4H4O Furan 6.389 7.230 -0.841
CH2FCl fluorochloromethane 3.677 4.509 -0.833
CH2FCl fluorochloromethane 3.677 4.509 -0.833
CH3Cl Methyl chloride 3.609 4.416 -0.807
CH3Cl Methyl chloride 3.609 4.416 -0.807
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.073 9.879 -0.806
NH2CH2CH2CH3 1-Propanamine 6.897 7.700 -0.803
NH2CH2CH2CH3 1-Propanamine 6.897 7.700 -0.803
CH3CCH propyne 4.749 5.550 -0.801
CH3CCH propyne 4.749 5.550 -0.801
C5H8O Cyclopentanone 8.450 9.250 -0.799
C6H12 hex-1-ene 10.858 11.650 -0.793
C6H12 hex-1-ene 10.858 11.650 -0.792
C5H10 2-Pentene, (E)- 9.048 9.839 -0.791
C4H4N2O2 Uracil 9.315 10.090 -0.775
HCl Hydrogen chloride 1.754 2.515 -0.761
HCl Hydrogen chloride 1.754 2.515 -0.761
CH2CO Ketene 3.649 4.400 -0.751
CH2CO Ketene 3.649 4.400 -0.751
C5H10O 3-Pentanone 9.187 9.930 -0.743
C6H5NH2 aniline 10.842 11.581 -0.739
CH3SOCH3 Dimethyl sulfoxide 7.239 7.969 -0.731
CH3SOCH3 Dimethyl sulfoxide 7.239 7.969 -0.731
C5H10 Cyclopentane 8.441 9.170 -0.729
SF6 Sulfur Hexafluoride 3.765 4.490 -0.725
CHOCHCHCH3 2-Butenal 7.776 8.500 -0.724
CH3COCH2CH3 2-Butanone 7.469 8.190 -0.721
CH3CH2COOH Propanoic Acid 6.240 6.960 -0.721
CH3CCCH3 2-Butyne 6.763 7.480 -0.718
Si2H6 disilane 8.696 9.410 -0.714
C5H11N Piperidine 9.607 10.320 -0.713
C6H6 Benzene 9.247 9.959 -0.712
CH3CH2NH2 Ethylamine 5.164 5.870 -0.706
CH3CH2NH2 Ethylamine 5.164 5.870 -0.706
CHF2Cl difluorochloromethane 3.740 4.440 -0.699
N2H4 Hydrazine 2.764 3.460 -0.697
N2H4 Hydrazine 2.764 3.460 -0.697
C4H6O2 2,3-Butanedione 7.505 8.201 -0.695
C6H5Cl chlorobenzene 11.172 11.861 -0.689
NO2 Nitrogen dioxide 2.223 2.910 -0.687
NO2 Nitrogen dioxide 2.223 2.910 -0.687
C6H10 1-Hexyne 10.214 10.900 -0.687
C5H10O 2-Pentanone 9.245 9.930 -0.685
CH2CHCHO Acrolein 5.694 6.379 -0.685
CH2CHCHO Acrolein 5.694 6.379 -0.685
SO2 Sulfur dioxide 3.209 3.882 -0.674
C3H8O2 Methane, dimethoxy- 7.031 7.700 -0.668
C5H12O Propane, 1-ethoxy- 10.014 10.680 -0.666
CHOCH2CH2CH3 Butanal 7.514 8.180 -0.665
C3H7NO dimethylformamide 7.144 7.809 -0.665
NF3 Nitrogen trifluoride 2.148 2.810 -0.662
C2N2 Cyanogen 4.353 5.015 -0.661
C4H4O2 2-Oxetanone, 4-methylene- 7.342 8.000 -0.659
C2H4 Ethylene 3.540 4.188 -0.648
GeF4 Germanium tetrafluoride 3.403 4.050 -0.647
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.234 7.880 -0.646
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.234 7.880 -0.646
C5H11N Piperidine 9.678 10.320 -0.641
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.413 8.049 -0.636
C4H8O Furan, tetrahydro- 7.255 7.880 -0.625
C3H8O3 1,2,3-Propanetriol 7.235 7.860 -0.625
C6H5CH3 toluene 11.236 11.861 -0.625
CH3COOH Acetic acid 4.526 5.149 -0.624
CH3COOH Acetic acid 4.526 5.149 -0.624
CH3NO2 Methane, nitro- 4.179 4.800 -0.621
CH3NO2 Methane, nitro- 4.179 4.800 -0.621
C5H12 Pentane 9.273 9.879 -0.607
CH3CH2CHO Propanal 5.755 6.350 -0.595
CH3CH2CHO Propanal 5.755 6.350 -0.595
C2H4O Ethylene oxide 3.838 4.431 -0.593
C2H4O Ethylene oxide 3.838 4.431 -0.593
CH2CHCH2CH3 1-Butene 7.238 7.830 -0.592
CH3CH2OH Ethanol 4.525 5.112 -0.588
CH3CH2OH Ethanol 4.525 5.112 -0.588
CH3CH2CH2CH3 Butane 7.433 8.020 -0.587
C4H4S Thiophene 8.424 9.010 -0.586
N2O Nitrous oxide 2.418 2.998 -0.580
CH2CHCH3 Propene 5.410 5.990 -0.580
CHONH2 formamide 3.501 4.080 -0.579
CHONH2 formamide 3.501 4.080 -0.578
CHONH2 formamide 3.501 4.080 -0.578
CH3OCH3 Dimethyl ether 4.582 5.160 -0.578
CH3OCH3 Dimethyl ether 4.582 5.160 -0.578
C2H5CN ethyl cyanide 5.666 6.240 -0.574
C6H14 Hexane 11.065 11.630 -0.565
C4H10O 2-Butanol, (.+/-.)- 8.005 8.570 -0.564
C3H5Cl 1-Propene, 3-chloro- 6.842 7.400 -0.558
C8H18 Octane 14.685 15.239 -0.555
CH2F2 Methane, difluoro- 2.210 2.761 -0.551
CH2F2 Methane, difluoro- 2.210 2.761 -0.551
C4H8O2 1,4-Dioxane 7.885 8.430 -0.545
CHF3 Methane, trifluoro- 2.256 2.801 -0.544
CHF3 Methane, trifluoro- 2.256 2.801 -0.544
C4H10O 1-Butanol 8.027 8.570 -0.543
C4H10O 1-Butanol 8.028 8.570 -0.541
C6H4Cl2 1,3-dichlorobenzene 13.189 13.729 -0.540
C4H5N (E)-2-Butenenitrile 7.664 8.201 -0.537
CH3CHCHCH3 2-Butene, (E)- 7.347 7.880 -0.533
C6H5NO2 Nitrobenzene 11.729 12.259 -0.531
CF4 Carbon tetrafluoride 2.294 2.824 -0.530
CH3CH2CH2CH3 Butane 7.499 8.020 -0.520
CH3CH(CH3)CH3 Isobutane 7.491 8.009 -0.518
CH3CH(CH3)CH3 Isobutane 7.491 8.009 -0.518
HCOOC2H5 Ethyl formate 6.365 6.880 -0.515
CH3COOCH3 methyl acetate 6.296 6.811 -0.514
CH3CF3 Ethane, 1,1,1-trifluoro- 3.895 4.400 -0.504
CH3OCHO methyl formate 4.547 5.050 -0.504
CH3OCHO methyl formate 4.547 5.050 -0.504
CH3CONH2 Acetamide 5.167 5.670 -0.503
CH3CONH2 Acetamide 5.167 5.670 -0.503
CH3COCH3 Acetone 5.767 6.270 -0.503
H2CO Formaldehyde 2.268 2.770 -0.502
C4H8O2 Ethyl acetate 8.125 8.620 -0.495
C4H10O Ethoxy ethane 8.239 8.730 -0.491
NH3 Ammonia 1.616 2.103 -0.487
NH3 Ammonia 1.616 2.103 -0.486
SiF4 Silicon tetrafluoride 2.837 3.319 -0.483
HCOOH Formic acid 2.842 3.319 -0.478
HCOOH Formic acid 2.842 3.319 -0.478
SiH4 Silane 4.308 4.777 -0.469
SiH4 Silane 4.308 4.777 -0.469
CH3OH Methyl alcohol 2.747 3.210 -0.462
C3H6O3 1,3,5-Trioxane 6.560 7.020 -0.460
HCN Hydrogen cyanide 2.135 2.593 -0.458
H2O Water 1.043 1.501 -0.458
H2O Water 1.043 1.501 -0.458
C5H9N Propanenitrile, 2,2-dimethyl- 9.139 9.591 -0.452
O2 Oxygen diatomic 1.118 1.562 -0.444
PF5 Phosphorus pentafluoride 3.231 3.650 -0.419
NO Nitric oxide 1.285 1.698 -0.414
NO Nitric oxide 1.285 1.698 -0.414
C4H2 Diacetylene 6.398 6.811 -0.412
CH3NH2 methyl amine 3.345 3.754 -0.409
CH3NH2 methyl amine 3.345 3.754 -0.409
C3H7OH 1-Propanol 6.262 6.670 -0.408
C3H7OH 1-Propanol 6.262 6.670 -0.408
CH2CCH2 allene 5.301 5.690 -0.389
CH3CHOHCH3 Isopropyl alcohol 6.286 6.670 -0.384
CH3CHOHCH3 Isopropyl alcohol 6.286 6.670 -0.384
CH3CN Acetonitrile 3.917 4.280 -0.363
F2 Fluorine diatomic 0.802 1.160 -0.358
PH3 Phosphine 3.886 4.237 -0.350
PH3 Phosphine 3.886 4.237 -0.350
CH3F Methyl fluoride 2.194 2.540 -0.345
CH3F Methyl fluoride 2.194 2.540 -0.345
CO2 Carbon dioxide 2.175 2.507 -0.332
N2 Nitrogen diatomic 1.430 1.710 -0.280
N2 Nitrogen diatomic 1.430 1.710 -0.280
HF Hydrogen fluoride 0.533 0.800 -0.267
CO Carbon monoxide 1.690 1.953 -0.263
CO Carbon monoxide 1.690 1.953 -0.263
CH3NHCH3 Dimethylamine 5.184 5.447 -0.263
CH3NHCH3 Dimethylamine 5.184 5.447 -0.263
C2H5SC2H5 Diethyl sulfide 10.294 10.549 -0.255
FCN Cyanogen fluoride 2.298 2.550 -0.252
FCN Cyanogen fluoride 2.298 2.550 -0.252
CH3COCH3 Acetone 6.046 6.270 -0.224
CH4 Methane 2.231 2.448 -0.217
HD Deuterium hydride 0.587 0.791 -0.204
CH3CHO Acetaldehyde 4.077 4.278 -0.202
CH3CHO Acetaldehyde 4.077 4.278 -0.202
H2 Hydrogen diatomic 0.587 0.787 -0.201
D2 Deuterium diatomic 0.587 0.783 -0.196
C3H8 Propane 5.738 5.921 -0.184
C3H8 Propane 5.738 5.921 -0.184
C3H2N2 Malononitrile 5.669 5.790 -0.121
N(CH3)3 Trimethylamine 7.056 7.076 -0.020
N(CH3)3 Trimethylamine 7.056 7.076 -0.020
H2+ Hydrogen cation 0.526 0.469 0.057
C12H10 biphenyl 19.772 19.640 0.132
C5H8 Spiropentane 8.193 8.049 0.144
C5H12 Butane, 2-methyl- 9.201 8.770 0.431
C10H8 Azulene 17.975 15.520 2.455
MgO magnesium oxide 6.921 1.750 5.170
CaO Calcium monoxide 9.836 2.841 6.995