National Institute of Standards and Technology
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 B3PW91/TZVP

species name calculated experimental difference
C4H8O2 Butanoic acid 7.988    
NaLi lithium sodium 27.744 39.999 -12.255
K Potassium atom 39.039 43.400 -4.361
ClF3 Chlorine trifluoride 3.338 7.483 -4.145
SiH3Cl chlorosilane 5.029 9.113 -4.084
ClF3 Chlorine trifluoride 3.947 7.483 -3.536
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.658 17.886 -3.228
PBr3 Phosphorus tribromide 11.271 14.380 -3.109
AsCl3 Arsenous trichloride 8.660 11.370 -2.710
CSe2 Carbon diselenide 8.908 11.269 -2.362
BCl3 Borane, trichloro- 6.440 8.700 -2.260
CS2 Carbon disulfide 6.634 8.749 -2.115
CH2Br2 dibromomethane 6.590 8.680 -2.090
Cl2CS Thiophosgene 7.509 9.573 -2.063
Br2 Bromine diatomic 4.395 6.431 -2.036
CCl4 Carbon tetrachloride 7.996 10.002 -2.006
BeH2 beryllium dihydride 2.383 4.340 -1.958
CH2Cl2 Methylene chloride 4.734 6.659 -1.926
Cl2 Chlorine diatomic 2.689 4.610 -1.921
HCCCl Chloroacetylene 4.263 6.070 -1.807
CHCl3 Chloroform 6.342 8.129 -1.788
P Phosphorus atom 1.847 3.630 -1.783
As4 Arsenic tetramer 15.528 17.293 -1.765
CH2CHCHCH2 1,3-Butadiene 7.165 8.881 -1.715
H2Se Hydrogen selenide 3.086 4.770 -1.684
BBr3 Boron tribromide 9.670 11.351 -1.681
C16H10 Pyrene 28.054 29.720 -1.666
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.762 8.401 -1.639
HBr hydrogen bromide 2.050 3.616 -1.566
CH3Br methyl bromide 4.104 5.610 -1.506
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.557 8.000 -1.444
(CH3)3CC(CH3)3 tetramethylbutane 14.179 15.610 -1.431
BrCN Cyanogen bromide 4.404 5.824 -1.420
CF2Cl2 difluorodichloromethane 5.024 6.370 -1.346
CH3SCH3 Dimethyl sulfide 6.218 7.550 -1.332
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.176 6.499 -1.323
H2S Hydrogen sulfide 2.319 3.631 -1.311
H2S Hydrogen sulfide 2.320 3.631 -1.311
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.211 6.499 -1.288
C2H4S Thiirane 5.648 6.910 -1.262
CF3Br Bromotrifluoromethane 4.462 5.650 -1.189
CH3CH2SH ethanethiol 6.192 7.380 -1.188
AsH3 Arsine 4.291 5.468 -1.177
HCl Hydrogen chloride 1.345 2.515 -1.170
HCl Hydrogen chloride 1.345 2.515 -1.169
CH3Cl Methyl chloride 3.266 4.416 -1.150
CH3Cl Methyl chloride 3.266 4.416 -1.150
CH2ClCH2OH 2-Chloroethanol 5.736 6.880 -1.144
C2H5Br Ethyl bromide 6.137 7.280 -1.143
CH3CH2SH ethanethiol 6.258 7.380 -1.121
OCS Carbonyl sulfide 3.982 5.090 -1.108
N2O4 Dinitrogen tetroxide 5.413 6.495 -1.082
C2H6O2S Dimethyl sulfone 7.321 8.401 -1.079
CF3Cl Methane, chlorotrifluoro- 3.583 4.650 -1.067
C6H15N triethylamine 12.361 13.380 -1.018
CH3CH2CH2CN Butanenitrile 7.413 8.400 -0.987
C9H20 Nonane 16.392 17.370 -0.978
Si2H6 disilane 8.434 9.410 -0.975
C6H5CHO benzaldehyde 11.832 12.800 -0.968
CH3SOCH3 Dimethyl sulfoxide 7.049 7.969 -0.920
CHCCH2CH3 1-Butyne 6.493 7.410 -0.917
CH3SH Methanethiol 4.273 5.186 -0.914
CH3SH Methanethiol 4.273 5.186 -0.914
CH3CCH propyne 4.640 5.550 -0.910
O3 Ozone 2.175 3.079 -0.904
C10H22 Decane 18.206 19.100 -0.893
SeF6 Selenium hexafluoride 4.447 5.320 -0.873
NH2CH2CH2CH3 1-Propanamine 6.835 7.700 -0.864
C10H8 naphthalene 16.575 17.400 -0.825
C2H2 Acetylene 2.663 3.487 -0.824
C2H2 Acetylene 2.663 3.487 -0.824
CH2CO Ketene 3.580 4.400 -0.819
N2H4 Hydrazine 2.643 3.460 -0.817
CH2CHCHO Acrolein 5.565 6.379 -0.814
C5H8O Cyclopentanone 8.436 9.250 -0.814
C4H10O Methyl propyl ether 8.049 8.860 -0.811
C4H4O Furan 6.440 7.230 -0.790
SO2 Sulfur dioxide 3.098 3.882 -0.784
SO2 Sulfur dioxide 3.098 3.882 -0.784
SiH4 Silane 3.996 4.777 -0.782
SiH4 Silane 3.996 4.777 -0.782
C2N2 Cyanogen 4.234 5.015 -0.781
C5H10O 3-Pentanone 9.150 9.930 -0.780
CH3CH2COOH Propanoic Acid 6.182 6.960 -0.778
C4H5N Pyrrole 7.164 7.940 -0.776
C6H4Cl2 1,3-dichlorobenzene 12.963 13.729 -0.766
C6H12 hex-1-ene 10.888 11.650 -0.762
SF6 Sulfur Hexafluoride 3.760 4.490 -0.730
GeF4 Germanium tetrafluoride 3.322 4.050 -0.727
CF3CHF2 pentafluoroethane 3.930 4.623 -0.693
CH3OCH3 Dimethyl ether 4.470 5.160 -0.689
PH3 Phosphine 3.554 4.237 -0.683
PH3 Phosphine 3.554 4.237 -0.682
C60 Buckminsterfullerene 78.321 79.000 -0.679
NO2 Nitrogen dioxide 2.239 2.910 -0.671
NO2 Nitrogen dioxide 2.240 2.910 -0.671
CH3CH2OH Ethanol 4.447 5.112 -0.665
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.386 8.049 -0.663
F2SO Thionyl Fluoride 3.279 3.927 -0.648
C3H4N2 1H-Imidazole 6.444 7.090 -0.646
C2H4 Ethylene 3.546 4.188 -0.642
C2H4 Ethylene 3.546 4.188 -0.641
CH2CHCHO Acrolein 5.748 6.379 -0.631
C3H7OC3H7 di-n-propyl ether 11.588 12.219 -0.631
SO3 Sulfur trioxide 3.666 4.297 -0.631
NF3 Nitrogen trifluoride 2.179 2.810 -0.631
C2H5CN ethyl cyanide 5.612 6.240 -0.629
CHONH2 formamide 3.454 4.080 -0.626
CHONH2 formamide 3.454 4.080 -0.625
C6H6 Benzene 9.337 9.959 -0.622
N2O Nitrous oxide 2.378 2.998 -0.620
N2O Nitrous oxide 2.378 2.998 -0.620
NH3 Ammonia 1.483 2.103 -0.620
C2H4O Ethylene oxide 3.811 4.431 -0.620
NH3 Ammonia 1.483 2.103 -0.619
C4H10O 1-Butanol 7.950 8.570 -0.619
CH2F2 Methane, difluoro- 2.148 2.761 -0.612
CH3NO2 Methane, nitro- 4.188 4.800 -0.612
CH3CH2CHO Propanal 5.741 6.350 -0.609
C4H2 Diacetylene 6.205 6.811 -0.606
C4H10O Ethoxy ethane 8.132 8.730 -0.597
CHF3 Methane, trifluoro- 2.213 2.801 -0.588
C4H8O2 Ethyl acetate 8.041 8.620 -0.579
HCOOC2H5 Ethyl formate 6.303 6.880 -0.578
CH3CH2CH2CH3 Butane 7.444 8.020 -0.576
HCN Hydrogen cyanide 2.030 2.593 -0.563
HCN Hydrogen cyanide 2.030 2.593 -0.563
H2CO Formaldehyde 2.207 2.770 -0.562
H2CO Formaldehyde 2.207 2.770 -0.562
CH3OH Methyl alcohol 2.648 3.210 -0.561
CH3OH Methyl alcohol 2.649 3.210 -0.561
H2O Water 0.941 1.501 -0.560
H2O Water 0.941 1.501 -0.560
CH2CHCH2CH3 1-Butene 7.272 7.830 -0.559
C3H7ONO Propyl nitrite 7.942 8.500 -0.558
B2H6 Diborane 4.560 5.115 -0.555
B2H6 Diborane 4.561 5.115 -0.555
C3H6 Cyclopropane 5.090 5.640 -0.550
C3H6 Cyclopropane 5.090 5.640 -0.550
CH2CHCH3 Propene 5.451 5.990 -0.539
CH2CHCH3 Propene 5.451 5.990 -0.538
C3H7OC3H7 di-n-propyl ether 11.682 12.219 -0.537
CH3COCH3 Acetone 5.740 6.270 -0.529
BF3 Borane, trifluoro- 1.895 2.420 -0.525
HCOOH Formic acid 2.795 3.319 -0.524
HCOOH Formic acid 2.795 3.319 -0.524
CH3NH2 methyl amine 3.239 3.754 -0.515
CH3NH2 methyl amine 3.239 3.754 -0.515
O2 Oxygen diatomic 1.052 1.562 -0.510
C3H7OH 1-Propanol 6.178 6.670 -0.492
HCOOH Formic acid 2.846 3.319 -0.473
C3H6O3 1,3,5-Trioxane 6.557 7.020 -0.463
PF5 Phosphorus pentafluoride 3.197 3.650 -0.453
CO2 Carbon dioxide 2.066 2.507 -0.441
CO2 Carbon dioxide 2.067 2.507 -0.441
CH3F Methyl fluoride 2.108 2.540 -0.432
CH3F Methyl fluoride 2.108 2.540 -0.432
C2H6 Ethane 3.798 4.226 -0.429
CH3CN Acetonitrile 3.851 4.280 -0.428
O2 Oxygen diatomic 1.139 1.562 -0.423
O2 Oxygen diatomic 1.139 1.562 -0.423
NO Nitric oxide 1.279 1.698 -0.420
NO Nitric oxide 1.279 1.698 -0.420
CH2CCH2 allene 5.315 5.690 -0.375
F2 Fluorine diatomic 0.796 1.160 -0.364
F2 Fluorine diatomic 0.796 1.160 -0.364
H2 Hydrogen diatomic 0.437 0.787 -0.350
C2H6 Ethane 3.885 4.226 -0.341
C2H6 Ethane 3.885 4.226 -0.341
C2H6 Ethane 3.885 4.226 -0.341
CH4 Methane 2.116 2.448 -0.332
CH4 Methane 2.117 2.448 -0.331
HF Hydrogen fluoride 0.472 0.800 -0.328
CO Carbon monoxide 1.669 1.953 -0.284
N2 Nitrogen diatomic 1.438 1.710 -0.272
N2 Nitrogen diatomic 1.438 1.710 -0.272
N2 Nitrogen diatomic 1.438 1.710 -0.272
C3F6 hexafluoropropene 5.566 5.838 -0.272
C3H8 Propane 5.672 5.921 -0.250
C3H8 Propane 5.672 5.921 -0.249
CH3CHO Acetaldehyde 4.036 4.278 -0.242
GeH4 Germane 4.619 4.770 -0.151
GeH4 Germane 4.621 4.770 -0.149
H2+ Hydrogen cation 0.326 0.469 -0.143
CO Carbon monoxide 1.863 1.953 -0.090
N2 Nitrogen diatomic 1.937 1.710 0.227
C24H12 Coronene 43.116 42.499 0.617
C10H8 Azulene 18.178 15.520 2.658
CaO Calcium monoxide 12.411 2.841 9.570