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Comparison of polarizabilities for B3PW91/daug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
SiH3Cl chlorosilane 6.461 9.113 -2.653
CS2 Carbon disulfide 8.208 8.749 -0.541
BCl3 Borane, trichloro- 8.280 8.700 -0.420
N2O4 Dinitrogen tetroxide 6.130 6.495 -0.365
BrCN Cyanogen bromide 5.544 5.824 -0.280
C2H4S Thiirane 6.704 6.910 -0.206
CH2Cl2 Methylene chloride 6.472 6.659 -0.188
C3H6 Cyclopropane 5.471 5.640 -0.169
NO2 Nitrogen dioxide 2.775 2.910 -0.135
C2H4O Ethylene oxide 4.298 4.431 -0.133
AsH3 Arsine 5.361 5.468 -0.107
CH3SCH3 Dimethyl sulfide 7.444 7.550 -0.106
N2O Nitrous oxide 2.892 2.998 -0.105
CH3Br methyl bromide 5.510 5.610 -0.100
CH2CO Ketene 4.314 4.400 -0.085
H2CO Formaldehyde 2.686 2.770 -0.083
H2Se Hydrogen selenide 4.699 4.770 -0.071
CH2F2 Methane, difluoro- 2.690 2.761 -0.070
CH3CH2OH Ethanol 5.046 5.112 -0.067
CH2CHCHO Acrolein 6.319 6.379 -0.060
CH3OCH3 Dimethyl ether 5.108 5.160 -0.052
HCN Hydrogen cyanide 2.546 2.593 -0.048
H2O Water 1.462 1.501 -0.039
CH3CH2CHO Propanal 6.322 6.350 -0.028
B2H6 Diborane 5.097 5.115 -0.018
C2H4 Ethylene 4.171 4.188 -0.016
OCS Carbonyl sulfide 5.076 5.090 -0.014
HBr hydrogen bromide 3.602 3.616 -0.013
CH3CCH propyne 5.538 5.550 -0.012
Cl2 Chlorine diatomic 4.599 4.610 -0.011
NF3 Nitrogen trifluoride 2.802 2.810 -0.007
CO Carbon monoxide 1.951 1.953 -0.003
CH3OH Methyl alcohol 3.208 3.210 -0.001
CH2Br2 dibromomethane 8.679 8.680 -0.001
O2 Oxygen diatomic 1.573 1.562 0.011
CHF3 Methane, trifluoro- 2.820 2.801 0.020
CH3Cl Methyl chloride 4.439 4.416 0.023
C2H2 Acetylene 3.515 3.487 0.028
C4H4O Furan 7.259 7.230 0.029
C2H5CN ethyl cyanide 6.272 6.240 0.032
NO Nitric oxide 1.735 1.698 0.036
H2 Hydrogen diatomic 0.827 0.787 0.039
CH3F Methyl fluoride 2.580 2.540 0.040
CH3CH2SH ethanethiol 7.420 7.380 0.041
HCOOH Formic acid 3.367 3.319 0.048
HF Hydrogen fluoride 0.851 0.800 0.051
CO2 Carbon dioxide 2.562 2.507 0.054
SO2 Sulfur dioxide 3.939 3.882 0.056
NH3 Ammonia 2.160 2.103 0.057
CH3CH2SH ethanethiol 7.440 7.380 0.060
N2 Nitrogen diatomic 1.771 1.710 0.061
SiH4 Silane 4.842 4.777 0.064
CH3COCH3 Acetone 6.345 6.270 0.075
Si2H6 disilane 9.492 9.410 0.082
F2 Fluorine diatomic 1.251 1.160 0.090
CH4 Methane 2.540 2.448 0.092
CF3Cl Methane, chlorotrifluoro- 4.744 4.650 0.094
H2S Hydrogen sulfide 3.728 3.631 0.098
C2H6 Ethane 4.327 4.226 0.101
CH2CHCH3 Propene 6.091 5.990 0.102
HCl Hydrogen chloride 2.620 2.515 0.106
CH2CHCHO Acrolein 6.496 6.379 0.117
C6H5CHO benzaldehyde 12.922 12.800 0.121
HCOOH Formic acid 3.446 3.319 0.126
GeF4 Germanium tetrafluoride 4.184 4.050 0.134
CF3Br Bromotrifluoromethane 5.785 5.650 0.135
CH3NH2 methyl amine 3.903 3.754 0.150
C3H7OH 1-Propanol 6.825 6.670 0.155
C2H5Br Ethyl bromide 7.444 7.280 0.164
CH3CN Acetonitrile 4.444 4.280 0.165
As4 Arsenic tetramer 17.468 17.293 0.175
CH3SOCH3 Dimethyl sulfoxide 8.146 7.969 0.177
C4H8O2 Ethyl acetate 8.818 8.620 0.198
SO3 Sulfur trioxide 4.500 4.297 0.203
C3H8 Propane 6.156 5.921 0.235
Br2 Bromine diatomic 6.682 6.431 0.250
CF2Cl2 difluorodichloromethane 6.647 6.370 0.277
CH3CHO Acetaldehyde 4.584 4.278 0.306
C6H6 Benzene 10.303 9.959 0.344
CH3SH Methanethiol 5.548 5.186 0.362
CHCl3 Chloroform 8.502 8.129 0.373
SF6 Sulfur Hexafluoride 4.869 4.490 0.379
PH3 Phosphine 4.636 4.237 0.400
CH2CCH2 allene 6.146 5.690 0.456
CCl4 Carbon tetrachloride 10.471 10.002 0.468
PF5 Phosphorus pentafluoride 4.155 3.650 0.506
GeH4 Germane 5.291 4.770 0.521
N2 Nitrogen diatomic 2.742 1.710 1.032