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Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for M06-2X/STO-3G

species name calculated experimental difference
C4H8O2 Butanoic acid 3.887    
K Potassium atom 7.890 43.400 -35.510
NaLi lithium sodium 9.083 39.999 -30.917
C60 Buckminsterfullerene 49.238 79.000 -29.762
C24H12 Coronene 26.914 42.499 -15.585
C16H10 Pyrene 16.768 29.720 -12.952
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 6.024 17.886 -11.862
C10H22 Decane 8.256 19.100 -10.843
C9H20 Nonane 7.433 17.370 -9.937
As4 Arsenic tetramer 7.791 17.293 -9.502
PBr3 Phosphorus tribromide 5.108 14.380 -9.272
(CH3)3CC(CH3)3 tetramethylbutane 6.422 15.610 -9.188
GeCl4 Germanium Tetrachloride 4.379 12.490 -8.111
C10H8 naphthalene 9.309 17.400 -8.091
C6H15N triethylamine 5.612 13.380 -7.768
BBr3 Boron tribromide 3.631 11.351 -7.720
CSe2 Carbon diselenide 3.955 11.269 -7.315
SiH3Cl chlorosilane 2.024 9.113 -7.089
C6H4Cl2 1,3-dichlorobenzene 6.728 13.729 -7.001
AsCl3 Arsenous trichloride 4.463 11.370 -6.907
C3H7OC3H7 di-n-propyl ether 5.361 12.219 -6.859
C3H7OC3H7 di-n-propyl ether 5.446 12.219 -6.773
C6H12 hex-1-ene 5.002 11.650 -6.648
CCl3CHO trichloroacetaldehyde 3.983 10.500 -6.517
C6H5CHO benzaldehyde 6.333 12.800 -6.467
CH3CHBrCH3 i-propyl bromide 3.208 9.600 -6.392
CCl4 Carbon tetrachloride 3.725 10.002 -6.278
CH2Br2 dibromomethane 2.410 8.680 -6.270
Cl2CS Thiophosgene 3.364 9.573 -6.209
Si2H6 disilane 3.315 9.410 -6.095
BCl3 Borane, trichloro- 2.713 8.700 -5.987
CS2 Carbon disulfide 2.799 8.749 -5.950
C5H10O 3-Pentanone 4.266 9.930 -5.663
CH2CHCH2CH2CH3 1-pentene 4.077 9.650 -5.573
ClF3 Chlorine trifluoride 1.953 7.483 -5.530
CH2CHCHCH2 1,3-Butadiene 3.392 8.881 -5.489
CHCl3 Chloroform 2.829 8.129 -5.300
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.757 8.000 -5.244
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.159 8.401 -5.242
C5H8O Cyclopentanone 4.101 9.250 -5.149
C4H10O Methyl propyl ether 3.726 8.860 -5.134
C6H6 Benzene 4.875 9.959 -5.084
C4H10O Ethoxy ethane 3.735 8.730 -4.995
C2H5Br Ethyl bromide 2.351 7.280 -4.929
CH3CH2CH2CN Butanenitrile 3.473 8.400 -4.927
CH3SCH3 Dimethyl sulfide 2.650 7.550 -4.900
C4H10O 1-Butanol 3.689 8.570 -4.880
Br2 Bromine diatomic 1.620 6.431 -4.811
CH3CH2SH ethanethiol 2.596 7.380 -4.784
CH3CH2CH2CH3 Butane 3.237 8.020 -4.782
C10H8 Azulene 10.821 15.520 -4.699
C4H8O2 Ethyl acetate 3.958 8.620 -4.662
ClF3 Chlorine trifluoride 2.842 7.483 -4.641
CH2Cl2 Methylene chloride 2.022 6.659 -4.637
NH2CH2CH2CH3 1-Propanamine 3.087 7.700 -4.613
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.463 8.049 -4.586
C3H7ONO Propyl nitrite 3.941 8.500 -4.559
CH2CHCH2CH3 1-Butene 3.291 7.830 -4.539
CHCCH2CH3 1-Butyne 2.928 7.410 -4.482
C2H4S Thiirane 2.428 6.910 -4.482
C4H5N Pyrrole 3.541 7.940 -4.399
HCCCl Chloroacetylene 1.735 6.070 -4.335
CH3SOCH3 Dimethyl sulfoxide 3.667 7.969 -4.302
CH2ClCH2OH 2-Chloroethanol 2.632 6.880 -4.249
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.316 6.499 -4.183
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.321 6.499 -4.179
CH3Br methyl bromide 1.487 5.610 -4.123
BrCN Cyanogen bromide 1.718 5.824 -4.106
C4H4O Furan 3.186 7.230 -4.044
CH3CH2COOH Propanoic Acid 3.023 6.960 -3.937
CF2Cl2 difluorodichloromethane 2.439 6.370 -3.931
AsH3 Arsine 1.592 5.468 -3.876
C4H2 Diacetylene 2.939 6.811 -3.872
C3H4N2 1H-Imidazole 3.239 7.090 -3.851
C3H7OH 1-Propanol 2.833 6.670 -3.837
C2H6O2S Dimethyl sulfone 4.602 8.401 -3.798
HCOOC2H5 Ethyl formate 3.084 6.880 -3.796
CH3CH2CHO Propanal 2.588 6.350 -3.762
CH2CHCHO Acrolein 2.664 6.379 -3.715
CF3Br Bromotrifluoromethane 1.949 5.650 -3.701
H2Se Hydrogen selenide 1.105 4.770 -3.665
CH3COCH3 Acetone 2.609 6.270 -3.661
C2H5CN ethyl cyanide 2.621 6.240 -3.619
CH2CHCHO Acrolein 2.775 6.379 -3.604
C3H6O3 1,3,5-Trioxane 3.430 7.020 -3.589
CH2CHCH3 Propene 2.434 5.990 -3.555
CH2CHCH3 Propene 2.445 5.990 -3.544
C3H8 Propane 2.408 5.921 -3.513
C3H8 Propane 2.418 5.921 -3.503
CH3CCH propyne 2.058 5.550 -3.492
CH3SH Methanethiol 1.760 5.186 -3.427
CH3SH Methanethiol 1.762 5.186 -3.425
Cl2 Chlorine diatomic 1.196 4.610 -3.414
C3H6 Cyclopropane 2.231 5.640 -3.409
GeH4 Germane 1.365 4.770 -3.405
C3H6 Cyclopropane 2.235 5.640 -3.405
GeH4 Germane 1.369 4.770 -3.401
OCS Carbonyl sulfide 1.731 5.090 -3.359
SiH4 Silane 1.479 4.777 -3.298
SiH4 Silane 1.491 4.777 -3.287
CH3OCH3 Dimethyl ether 2.039 5.160 -3.121
CH2CCH2 allene 2.585 5.690 -3.105
CH3Cl Methyl chloride 1.326 4.416 -3.090
B2H6 Diborane 2.033 5.115 -3.083
BeH2 beryllium dihydride 1.259 4.340 -3.081
CH3Cl Methyl chloride 1.337 4.416 -3.079
CH3CH2OH Ethanol 2.034 5.112 -3.079
HBr hydrogen bromide 0.538 3.616 -3.078
B2H6 Diborane 2.049 5.115 -3.066
P Phosphorus atom 0.639 3.630 -2.991
CF3Cl Methane, chlorotrifluoro- 1.763 4.650 -2.887
C2N2 Cyanogen 2.144 5.015 -2.870
PH3 Phosphine 1.386 4.237 -2.850
PH3 Phosphine 1.395 4.237 -2.841
H2S Hydrogen sulfide 0.877 3.631 -2.753
H2S Hydrogen sulfide 0.883 3.631 -2.748
CH2CO Ketene 1.715 4.400 -2.685
C2H4 Ethylene 1.536 4.188 -2.652
C2H4 Ethylene 1.536 4.188 -2.651
C2H4O Ethylene oxide 1.796 4.431 -2.635
C2H6 Ethane 1.594 4.226 -2.632
C2H6 Ethane 1.610 4.226 -2.616
C2H6 Ethane 1.610 4.226 -2.616
C2H6 Ethane 1.612 4.226 -2.614
CH3NO2 Methane, nitro- 2.217 4.800 -2.583
SeF6 Selenium hexafluoride 2.770 5.320 -2.550
CH3CHO Acetaldehyde 1.785 4.278 -2.493
CH3CN Acetonitrile 1.787 4.280 -2.493
CF3CHF2 pentafluoroethane 2.166 4.623 -2.458
CHONH2 formamide 1.663 4.080 -2.417
C2H2 Acetylene 1.086 3.487 -2.401
CHONH2 formamide 1.684 4.080 -2.395
C2H2 Acetylene 1.092 3.487 -2.395
GeF4 Germanium tetrafluoride 1.688 4.050 -2.362
CH3NH2 methyl amine 1.456 3.754 -2.298
CH3NH2 methyl amine 1.464 3.754 -2.289
SO2 Sulfur dioxide 1.619 3.882 -2.264
SO2 Sulfur dioxide 1.620 3.882 -2.262
HCl Hydrogen chloride 0.430 2.515 -2.085
HCl Hydrogen chloride 0.436 2.515 -2.079
F2SO Thionyl Fluoride 1.849 3.927 -2.078
N2H4 Hydrazine 1.385 3.460 -2.075
CH3OH Methyl alcohol 1.218 3.210 -1.992
CH3OH Methyl alcohol 1.218 3.210 -1.992
O3 Ozone 1.089 3.079 -1.990
HCOOH Formic acid 1.362 3.319 -1.957
HCOOH Formic acid 1.363 3.319 -1.956
HCOOH Formic acid 1.401 3.319 -1.918
H2CO Formaldehyde 0.944 2.770 -1.826
H2CO Formaldehyde 0.944 2.770 -1.825
SO3 Sulfur trioxide 2.490 4.297 -1.808
SF6 Sulfur Hexafluoride 2.702 4.490 -1.788
N2O Nitrous oxide 1.241 2.998 -1.756
N2O Nitrous oxide 1.243 2.998 -1.755
NF3 Nitrogen trifluoride 1.057 2.810 -1.752
PF5 Phosphorus pentafluoride 1.913 3.650 -1.736
CH2F2 Methane, difluoro- 1.030 2.761 -1.731
CHF3 Methane, trifluoro- 1.089 2.801 -1.712
HCN Hydrogen cyanide 0.889 2.593 -1.704
HCN Hydrogen cyanide 0.891 2.593 -1.702
CH4 Methane 0.825 2.448 -1.623
CH4 Methane 0.825 2.448 -1.623
NO2 Nitrogen dioxide 1.300 2.910 -1.610
CH3F Methyl fluoride 0.932 2.540 -1.608
CH3F Methyl fluoride 0.935 2.540 -1.605
BF3 Borane, trifluoro- 0.890 2.420 -1.530
NO2 Nitrogen dioxide 1.394 2.910 -1.516
CO2 Carbon dioxide 1.020 2.507 -1.488
CO2 Carbon dioxide 1.022 2.507 -1.486
NH3 Ammonia 0.656 2.103 -1.447
NH3 Ammonia 0.661 2.103 -1.441
CO Carbon monoxide 0.680 1.953 -1.273
NO Nitric oxide 0.543 1.698 -1.155
NO Nitric oxide 0.543 1.698 -1.155
O2 Oxygen diatomic 0.425 1.562 -1.137
O2 Oxygen diatomic 0.468 1.562 -1.094
O2 Oxygen diatomic 0.469 1.562 -1.093
N2 Nitrogen diatomic 0.627 1.710 -1.083
N2 Nitrogen diatomic 0.629 1.710 -1.082
N2 Nitrogen diatomic 0.629 1.710 -1.082
H2O Water 0.425 1.501 -1.076
H2O Water 0.425 1.501 -1.076
CO Carbon monoxide 0.884 1.953 -1.069
F2 Fluorine diatomic 0.261 1.160 -0.899
HF Hydrogen fluoride 0.178 0.800 -0.622
N2 Nitrogen diatomic 1.169 1.710 -0.541
CaO Calcium monoxide 11.818 2.841 8.977