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Comparison of polarizabilities for mPW1PW91/daug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
SiH3Cl chlorosilane 6.414 9.113 -2.700
CS2 Carbon disulfide 8.211 8.749 -0.538
N2O4 Dinitrogen tetroxide 6.023 6.495 -0.472
BCl3 Borane, trichloro- 8.228 8.700 -0.472
BrCN Cyanogen bromide 5.517 5.824 -0.306
C2H4S Thiirane 6.668 6.910 -0.241
CH2Cl2 Methylene chloride 6.431 6.659 -0.229
C3H6 Cyclopropane 5.434 5.640 -0.206
C2H4O Ethylene oxide 4.259 4.431 -0.172
CH3SCH3 Dimethyl sulfide 7.393 7.550 -0.157
NO2 Nitrogen dioxide 2.764 2.910 -0.147
AsH3 Arsine 5.338 5.468 -0.130
CH3Br methyl bromide 5.483 5.610 -0.127
N2O Nitrous oxide 2.879 2.998 -0.118
CH3CH2OH Ethanol 4.994 5.112 -0.118
H2CO Formaldehyde 2.659 2.770 -0.110
CH2CHCHO Acrolein 6.270 6.379 -0.110
CH3OCH3 Dimethyl ether 5.053 5.160 -0.107
CH2CO Ketene 4.296 4.400 -0.104
CH2F2 Methane, difluoro- 2.658 2.761 -0.103
CH3CH2CHO Propanal 6.261 6.350 -0.089
H2Se Hydrogen selenide 4.685 4.770 -0.086
H2O Water 1.440 1.501 -0.061
B2H6 Diborane 5.057 5.115 -0.059
HCN Hydrogen cyanide 2.535 2.593 -0.058
CH2Br2 dibromomethane 8.627 8.680 -0.053
NF3 Nitrogen trifluoride 2.761 2.810 -0.049
CH3CCH propyne 5.509 5.550 -0.041
CH3OH Methyl alcohol 3.173 3.210 -0.037
Cl2 Chlorine diatomic 4.574 4.610 -0.036
C2H4 Ethylene 4.158 4.188 -0.030
OCS Carbonyl sulfide 5.066 5.090 -0.024
HBr hydrogen bromide 3.596 3.616 -0.019
CHF3 Methane, trifluoro- 2.785 2.801 -0.016
C2H5CN ethyl cyanide 6.226 6.240 -0.014
CO Carbon monoxide 1.941 1.953 -0.012
CH3CH2SH ethanethiol 7.368 7.380 -0.011
C4H4O Furan 7.225 7.230 -0.005
CH3Cl Methyl chloride 4.412 4.416 -0.004
Si2H6 disilane 9.415 9.410 0.006
O2 Oxygen diatomic 1.570 1.562 0.008
CH3CH2SH ethanethiol 7.389 7.380 0.009
HCOOH Formic acid 3.329 3.319 0.010
CH3F Methyl fluoride 2.552 2.540 0.012
CH3COCH3 Acetone 6.285 6.270 0.015
SO2 Sulfur dioxide 3.904 3.882 0.021
C2H2 Acetylene 3.510 3.487 0.023
SiH4 Silane 4.803 4.777 0.026
NO Nitric oxide 1.725 1.698 0.027
NH3 Ammonia 2.134 2.103 0.031
H2 Hydrogen diatomic 0.819 0.787 0.032
C6H5CHO benzaldehyde 12.832 12.800 0.032
CO2 Carbon dioxide 2.542 2.507 0.035
HF Hydrogen fluoride 0.839 0.800 0.039
CF3Cl Methane, chlorotrifluoro- 4.696 4.650 0.046
N2 Nitrogen diatomic 1.765 1.710 0.055
GeF4 Germanium tetrafluoride 4.109 4.050 0.060
C2H6 Ethane 4.291 4.226 0.065
CH2CHCH3 Propene 6.057 5.990 0.067
CH4 Methane 2.518 2.448 0.070
CH2CHCHO Acrolein 6.451 6.379 0.072
F2 Fluorine diatomic 1.242 1.160 0.082
CF3Br Bromotrifluoromethane 5.734 5.650 0.084
H2S Hydrogen sulfide 3.715 3.631 0.085
HCOOH Formic acid 3.405 3.319 0.086
CH3SOCH3 Dimethyl sulfoxide 8.058 7.969 0.089
C3H7OH 1-Propanol 6.760 6.670 0.090
HCl Hydrogen chloride 2.611 2.515 0.096
C4H8O2 Ethyl acetate 8.725 8.620 0.105
CH3NH2 methyl amine 3.863 3.754 0.109
C2H5Br Ethyl bromide 7.395 7.280 0.115
As4 Arsenic tetramer 17.419 17.293 0.126
CH3CN Acetonitrile 4.413 4.280 0.134
SO3 Sulfur trioxide 4.445 4.297 0.147
C3H8 Propane 6.106 5.921 0.185
CF2Cl2 difluorodichloromethane 6.590 6.370 0.219
Br2 Bromine diatomic 6.664 6.431 0.233
CH3CHO Acetaldehyde 4.539 4.278 0.261
SF6 Sulfur Hexafluoride 4.784 4.490 0.294
C6H6 Benzene 10.265 9.959 0.306
CHCl3 Chloroform 8.443 8.129 0.314
CH3SH Methanethiol 5.516 5.186 0.330
PH3 Phosphine 4.616 4.237 0.380
CCl4 Carbon tetrachloride 10.392 10.002 0.390
CH2CCH2 allene 6.127 5.690 0.437
PF5 Phosphorus pentafluoride 4.090 3.650 0.441
GeH4 Germane 5.245 4.770 0.475
N2 Nitrogen diatomic 3.296 1.710 1.586