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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B2PLYP=FULLultrafine/cc-pVDZ

species name calculated experimental difference
C4H8O2 Butanoic acid 7.341    
NaLi lithium sodium 32.691 39.999 -7.308
ClF3 Chlorine trifluoride 2.938 7.483 -4.545
SiH3Cl chlorosilane 4.901 9.113 -4.212
ClF3 Chlorine trifluoride 3.460 7.483 -4.023
PBr3 Phosphorus tribromide 10.535 14.380 -3.845
CHBr3 bromoform 8.207 11.840 -3.633
CH2ClCH2CH3 Propane, 1-chloro- 6.508 10.000 -3.492
CSe2 Carbon diselenide 8.057 11.269 -3.212
GeCl4 Germanium Tetrachloride 9.306 12.490 -3.185
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.754 17.886 -3.132
PCl3 Phosphorus trichloride 7.593 10.634 -3.041
AsCl3 Arsenous trichloride 8.341 11.370 -3.030
BBr3 Boron tribromide 8.483 11.351 -2.868
BCl3 Borane, trichloro- 5.888 8.700 -2.812
CH2ClCHCl2 1,1,2-trichloroethane 7.455 10.260 -2.805
CH2Br2 dibromomethane 5.881 8.680 -2.799
SiCl4 Silane, tetrachloro- 8.472 11.269 -2.797
CCl3CHO trichloroacetaldehyde 7.739 10.500 -2.761
Cl2CS Thiophosgene 6.822 9.573 -2.751
CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane 7.411 10.121 -2.710
CCl4 Carbon tetrachloride 7.293 10.002 -2.710
CS2 Carbon disulfide 6.061 8.749 -2.687
N2 Nitrogen diatomic -0.819 1.710 -2.529
CH3CCl3 Ethane, 1,1,1-trichloro- 7.591 10.120 -2.529
CH2CHCHCH2 1,3-Butadiene 6.406 8.881 -2.475
As4 Arsenic tetramer 14.836 17.293 -2.457
CFCl3 Trichloromonofluoromethane 5.837 8.249 -2.413
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.010 8.401 -2.391
CHCl3 Chloroform 5.782 8.129 -2.348
CHClCCl2 Trichloroethylene 7.409 9.751 -2.342
C2H3Br vinyl bromide 5.251 7.590 -2.339
(CH3)3CC(CH3)3 tetramethylbutane 13.293 15.610 -2.317
CH2Cl2 Methylene chloride 4.346 6.659 -2.313
CH3CHBrCH3 i-propyl bromide 7.329 9.600 -2.271
Br2 Bromine diatomic 4.166 6.431 -2.265
HCCCl Chloroacetylene 3.843 6.070 -2.227
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.819 8.030 -2.211
CHFCl2 fluorodichloromethane 4.411 6.611 -2.200
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.028 8.150 -2.122
CCl2O Phosgene 4.685 6.790 -2.105
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.973 8.000 -2.028
CH3CHCl2 Ethane, 1,1-dichloro- 6.145 8.161 -2.016
CH2CHCHCH2 1,3-Butadiene 6.870 8.881 -2.010
TiCl4 Titanium tetrachloride 13.009 15.001 -1.992
C6H5CHO benzaldehyde 10.820 12.800 -1.981
BrCN Cyanogen bromide 3.847 5.824 -1.976
CF2Cl2 difluorodichloromethane 4.406 6.370 -1.965
Cl2 Chlorine diatomic 2.666 4.610 -1.944
CH2CCl2 Ethene, 1,1-dichloro- 5.907 7.830 -1.923
P4 Phosphorus tetramer 11.666 13.589 -1.923
C2H3Cl Ethene, chloro- 4.500 6.410 -1.911
C9H20 Nonane 15.463 17.370 -1.908
H2Se Hydrogen selenide 2.869 4.770 -1.901
C6H4Cl2 1,3-dichlorobenzene 11.832 13.729 -1.898
BeH2 beryllium dihydride 2.469 4.340 -1.871
CF3Br Bromotrifluoromethane 3.785 5.650 -1.866
CH3Br methyl bromide 3.748 5.610 -1.862
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.143 8.000 -1.857
C6H15N triethylamine 11.531 13.380 -1.849
CH3C6H4CH3 paraxylene 12.418 14.260 -1.842
CH3CH2Cl Ethyl chloride 4.802 6.590 -1.787
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.717 6.499 -1.783
C2H4S Thiirane 5.143 6.910 -1.767
CH3CH2CH2Br n-propyl bromide 7.303 9.070 -1.767
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.755 6.499 -1.745
CH3SCH3 Dimethyl sulfide 5.805 7.550 -1.745
C6H4O2 parabenzoquinone 9.498 11.229 -1.732
C2H5Br Ethyl bromide 5.556 7.280 -1.724
C3F8 perfluoropropane 4.801 6.525 -1.724
HBr hydrogen bromide 1.895 3.616 -1.721
N2O4 Dinitrogen tetroxide 4.794 6.495 -1.701
C24H12 Coronene 40.837 42.499 -1.663
CH3CH2SH ethanethiol 5.717 7.380 -1.663
C5H12 Propane, 2,2-dimethyl- 8.577 10.240 -1.662
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.223 9.879 -1.656
CH2ClCH2OH 2-Chloroethanol 5.239 6.880 -1.641
C5H5N Pyridine 7.857 9.493 -1.637
C2H6O2S Dimethyl sulfone 6.765 8.401 -1.635
CF3Cl Methane, chlorotrifluoro- 3.047 4.650 -1.603
PF3 Phosphorus trifluoride 2.853 4.414 -1.562
C6H12 hex-1-ene 10.092 11.650 -1.558
C2H8N2 Ethylenediamine 5.648 7.200 -1.553
CH3CH2CH2CN Butanenitrile 6.867 8.400 -1.533
C6H12 Cyclohexane 9.471 11.000 -1.529
OCS Carbonyl sulfide 3.586 5.090 -1.504
C8H18 Octane 13.741 15.239 -1.498
C3H4N2 1H-Pyrazole 5.732 7.230 -1.497
C6H10O cyclohexanone 9.574 11.061 -1.487
C4H4O Furan 5.767 7.230 -1.463
C5H10O 3-Pentanone 8.474 9.930 -1.456
CHCCH2CH3 1-Butyne 5.955 7.410 -1.455
SeF6 Selenium hexafluoride 3.889 5.320 -1.431
CH2FCl fluorochloromethane 3.082 4.509 -1.427
CH3CH(NH2)CH3 2-Propanamine 6.345 7.769 -1.425
C5H12O Propane, 1-ethoxy- 9.260 10.680 -1.420
H2S Hydrogen sulfide 2.212 3.631 -1.419
C4H4S Thiophene 7.602 9.010 -1.408
AsH3 Arsine 4.065 5.468 -1.404
C6H6 Benzene 8.556 9.959 -1.404
C6H12 Cyclohexane 9.599 11.000 -1.401
NH2CH2CH2CH3 1-Propanamine 6.300 7.700 -1.400
C5H10O 2-Pentanone 8.538 9.930 -1.392
C4H6O2 2,3-Butanedione 6.815 8.201 -1.386
C3H7OC3H7 di-n-propyl ether 10.845 12.219 -1.375
CH3Cl Methyl chloride 3.049 4.416 -1.367
C4H10O Methyl propyl ether 7.494 8.860 -1.365
C5H8O Cyclopentanone 7.886 9.250 -1.364
C3H4N2 1H-Imidazole 5.728 7.090 -1.362
C2F6 hexafluoroethane 3.310 4.668 -1.358
CH2CHCHO Acrolein 5.023 6.379 -1.356
CHOCHCHCH3 2-Butenal 7.145 8.500 -1.355
CHF2Cl difluorochloromethane 3.088 4.440 -1.351
C4H10O Methyl propyl ether 7.514 8.860 -1.346
C7H16 heptane 12.026 13.371 -1.345
CH3SOCH3 Dimethyl sulfoxide 6.634 7.969 -1.336
O3 Ozone 1.745 3.079 -1.335
CH3COCH2CH3 2-Butanone 6.857 8.190 -1.334
C3H8O2 Methane, dimethoxy- 6.369 7.700 -1.330
CH3CCH propyne 4.224 5.550 -1.326
CH3CH2COOH Propanoic Acid 5.635 6.960 -1.325
CF3CHF2 pentafluoroethane 3.330 4.623 -1.293
CH3CCCH3 2-Butyne 6.195 7.480 -1.286
C3H7NO dimethylformamide 6.527 7.809 -1.282
C3H7OC3H7 di-n-propyl ether 10.949 12.219 -1.270
CH2CHCH2CH2CH3 1-pentene 8.380 9.650 -1.269
C5H10 Cyclopentane 7.914 9.170 -1.256
C5H12 Pentane 8.627 9.879 -1.253
Si2H6 disilane 8.173 9.410 -1.237
HCl Hydrogen chloride 1.280 2.515 -1.235
CH2CHCHO Acrolein 5.159 6.379 -1.220
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.662 7.880 -1.219
CH3CH2NH2 Ethylamine 4.656 5.870 -1.214
CH2CO Ketene 3.193 4.400 -1.206
CH3CH2NH2 Ethylamine 4.667 5.870 -1.202
SF6 Sulfur Hexafluoride 3.288 4.490 -1.202
C4H8O2 Ethyl acetate 7.421 8.620 -1.199
C2H4 Ethylene 2.989 4.188 -1.199
CH3SH Methanethiol 3.991 5.186 -1.196
CF3CH2F 1,1,1,2-tetrafluoroethane 3.353 4.549 -1.196
C3H7ONO Propyl nitrite 7.323 8.500 -1.177
C4H10O 1-Butanol 7.397 8.570 -1.173
C4H10O 1-Butanol 7.398 8.570 -1.171
C2H5SC2H5 Diethyl sulfide 9.379 10.549 -1.170
C4H2 Diacetylene 5.643 6.811 -1.168
C2N2 Cyanogen 3.849 5.015 -1.165
CH2CHCH2CH3 1-Butene 6.669 7.830 -1.161
C4H8O Furan, tetrahydro- 6.722 7.880 -1.159
C4H10O Ethoxy ethane 7.583 8.730 -1.147
N2H4 Hydrazine 2.320 3.460 -1.140
C6H5CN phenyl cyanide 10.843 11.981 -1.138
CH3COOH Acetic acid 4.022 5.149 -1.127
C5H9N Propanenitrile, 2,2-dimethyl- 8.464 9.591 -1.126
C4H8O Furan, tetrahydro- 6.754 7.880 -1.126
CH3COOCH3 methyl acetate 5.687 6.811 -1.123
CH3CH2CH2CH3 Butane 6.900 8.020 -1.120
C2H2 Acetylene 2.367 3.487 -1.120
HCOOC2H5 Ethyl formate 5.775 6.880 -1.106
C3H7ONO Propyl nitrite 7.402 8.500 -1.098
CH3CH2CHO Propanal 5.255 6.350 -1.094
SO2 Sulfur dioxide 2.788 3.882 -1.094
CH3NO2 Methane, nitro- 3.707 4.800 -1.093
CH3NO2 Methane, nitro- 3.707 4.800 -1.093
CH3NO2 Methane, nitro- 3.707 4.800 -1.093
C3H6O3 1,3,5-Trioxane 5.934 7.020 -1.086
CH3CHCHCH3 2-Butene, (E)- 6.795 7.880 -1.085
C3F6 hexafluoropropene 4.754 5.838 -1.084
C12H10 biphenyl 18.563 19.640 -1.077
C2H5CN ethyl cyanide 5.168 6.240 -1.072
CH3CH2CH2CH3 Butane 6.951 8.020 -1.069
CH3CH(CH3)CH3 Isobutane 6.942 8.009 -1.068
CH3CONH2 Acetamide 4.604 5.670 -1.066
GeF4 Germanium tetrafluoride 2.995 4.050 -1.055
CH2CHCH3 Propene 4.942 5.990 -1.048
NO2 Nitrogen dioxide 1.877 2.910 -1.034
CHONH2 formamide 3.050 4.080 -1.029
NF3 Nitrogen trifluoride 1.781 2.810 -1.029
CH3OCH3 Dimethyl ether 4.137 5.160 -1.023
CH3CH2OH Ethanol 4.092 5.112 -1.020
C2H4 Ethylene 3.168 4.188 -1.020
CH3CF3 Ethane, 1,1,1-trifluoro- 3.382 4.400 -1.017
CH3COCH3 Acetone 5.258 6.270 -1.012
CH3COCH3 Acetone 5.258 6.270 -1.012
F2SO Thionyl Fluoride 2.925 3.927 -1.002
C3H6 Cyclopropane 4.639 5.640 -1.001
CH3OCHO methyl formate 4.050 5.050 -1.000
CF4 Carbon tetrafluoride 1.831 2.824 -0.994
SO3 Sulfur trioxide 3.339 4.297 -0.959
C3H7OH 1-Propanol 5.721 6.670 -0.949
CHF3 Methane, trifluoro- 1.861 2.801 -0.940
C3H7OH 1-Propanol 5.731 6.670 -0.939
C2H4O Ethylene oxide 3.493 4.431 -0.938
CH3CHOHCH3 Isopropyl alcohol 5.753 6.670 -0.917
N2O Nitrous oxide 2.083 2.998 -0.915
CH2CCH2 allene 4.794 5.690 -0.896
CH2F2 Methane, difluoro- 1.884 2.761 -0.877
HCOOH Formic acid 2.449 3.319 -0.871
C6F6 hexafluorobenzene 8.716 9.580 -0.864
SiH4 Silane 3.914 4.777 -0.864
HCOOH Formic acid 2.490 3.319 -0.829
PF5 Phosphorus pentafluoride 2.830 3.650 -0.820
PH3 Phosphine 3.422 4.237 -0.814
CH3OH Methyl alcohol 2.411 3.210 -0.799
SiF4 Silicon tetrafluoride 2.524 3.319 -0.795
CH3NH2 methyl amine 2.960 3.754 -0.793
NH3 Ammonia 1.313 2.103 -0.790
CH3COCH3 Acetone 5.480 6.270 -0.790
H2CO Formaldehyde 1.992 2.770 -0.778
CH3CN Acetonitrile 3.510 4.280 -0.770
HCN Hydrogen cyanide 1.826 2.593 -0.767
CH3NHCH3 Dimethylamine 4.692 5.447 -0.756
BF3 Borane, trifluoro- 1.676 2.420 -0.744
O2 Oxygen diatomic 0.838 1.562 -0.724
H2O Water 0.788 1.501 -0.713
C3H2N2 Malononitrile 5.109 5.790 -0.681
C2H6 Ethane 3.562 4.226 -0.664
CO2 Carbon dioxide 1.849 2.507 -0.658
O2 Oxygen diatomic 0.906 1.562 -0.656
NO Nitric oxide 1.055 1.698 -0.643
N(CH3)3 Trimethylamine 6.438 7.076 -0.638
C3H8 Propane 5.286 5.921 -0.635
CH3F Methyl fluoride 1.924 2.540 -0.616
C2H6 Ethane 3.624 4.226 -0.602
C2H5F fluoroethane 3.565 4.164 -0.599
CH3CHO Acetaldehyde 3.681 4.278 -0.597
FCN Cyanogen fluoride 1.955 2.550 -0.595
B2H6 Diborane 4.532 5.115 -0.583
F2 Fluorine diatomic 0.624 1.160 -0.536
CO Carbon monoxide 1.442 1.953 -0.511
N2 Nitrogen diatomic 1.217 1.710 -0.493
CH4 Methane 1.967 2.448 -0.481
GeH4 Germane 4.317 4.770 -0.453
HF Hydrogen fluoride 0.371 0.800 -0.429
C5H8 Spiropentane 7.651 8.049 -0.398
HD Deuterium hydride 0.444 0.791 -0.347
H2 Hydrogen diatomic 0.444 0.787 -0.344
D2 Deuterium diatomic 0.444 0.783 -0.339
CO Carbon monoxide 1.681 1.953 -0.272
H2+ Hydrogen cation 0.337 0.469 -0.132
B3N3H6 borazine 8.010 8.000 0.009
C18H12 Tetracene 33.787 32.270 1.517
MgO magnesium oxide 6.096 1.750 4.346
CaO Calcium monoxide 10.358 2.841 7.517