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Comparison of polarizabilities for PBE1PBE/daug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
SiH3Cl chlorosilane 6.450 9.113 -2.663
CS2 Carbon disulfide 8.196 8.749 -0.553
BCl3 Borane, trichloro- 8.232 8.700 -0.468
BrCN Cyanogen bromide 5.518 5.824 -0.306
C2H4S Thiirane 6.677 6.910 -0.233
CH2Cl2 Methylene chloride 6.431 6.659 -0.228
C3H6 Cyclopropane 5.455 5.640 -0.185
C2H4O Ethylene oxide 4.280 4.431 -0.151
NO2 Nitrogen dioxide 2.766 2.910 -0.144
CH3SCH3 Dimethyl sulfide 7.420 7.550 -0.130
CH3Br methyl bromide 5.488 5.610 -0.122
N2O Nitrous oxide 2.879 2.998 -0.119
AsH3 Arsine 5.363 5.468 -0.105
CH2CO Ketene 4.303 4.400 -0.096
H2CO Formaldehyde 2.677 2.770 -0.092
CH2CHCHO Acrolein 6.290 6.379 -0.090
CH2F2 Methane, difluoro- 2.677 2.761 -0.084
CH3CH2OH Ethanol 5.029 5.112 -0.083
H2Se Hydrogen selenide 4.693 4.770 -0.077
CH3OCH3 Dimethyl ether 5.091 5.160 -0.069
CH2Br2 dibromomethane 8.623 8.680 -0.057
HCN Hydrogen cyanide 2.540 2.593 -0.053
CH3CH2CHO Propanal 6.298 6.350 -0.051
H2O Water 1.453 1.501 -0.048
NF3 Nitrogen trifluoride 2.765 2.810 -0.045
Cl2 Chlorine diatomic 4.571 4.610 -0.039
OCS Carbonyl sulfide 5.064 5.090 -0.027
CH3CCH propyne 5.524 5.550 -0.026
HBr hydrogen bromide 3.595 3.616 -0.021
B2H6 Diborane 5.096 5.115 -0.019
C2H4 Ethylene 4.169 4.188 -0.019
CH3OH Methyl alcohol 3.196 3.210 -0.013
CO Carbon monoxide 1.945 1.953 -0.008
CHF3 Methane, trifluoro- 2.801 2.801 0.000
CH3Cl Methyl chloride 4.421 4.416 0.005
O2 Oxygen diatomic 1.569 1.562 0.007
C4H4O Furan 7.241 7.230 0.011
C2H5CN ethyl cyanide 6.252 6.240 0.012
CH3CH2SH ethanethiol 7.400 7.380 0.020
C2H2 Acetylene 3.511 3.487 0.024
HCOOH Formic acid 3.349 3.319 0.030
NO Nitric oxide 1.730 1.698 0.031
CH3F Methyl fluoride 2.572 2.540 0.032
SO2 Sulfur dioxide 3.916 3.882 0.034
CH3CH2SH ethanethiol 7.417 7.380 0.037
CO2 Carbon dioxide 2.549 2.507 0.041
H2 Hydrogen diatomic 0.832 0.787 0.045
HF Hydrogen fluoride 0.846 0.800 0.045
NH3 Ammonia 2.151 2.103 0.048
CH3COCH3 Acetone 6.321 6.270 0.052
CF3Cl Methane, chlorotrifluoro- 4.703 4.650 0.053
N2 Nitrogen diatomic 1.766 1.710 0.056
C6H5CHO benzaldehyde 12.859 12.800 0.059
SiH4 Silane 4.851 4.777 0.073
GeF4 Germanium tetrafluoride 4.130 4.050 0.080
F2 Fluorine diatomic 1.242 1.160 0.082
Si2H6 disilane 9.491 9.410 0.082
CH4 Methane 2.537 2.448 0.089
CF3Br Bromotrifluoromethane 5.739 5.650 0.089
CH2CHCH3 Propene 6.081 5.990 0.091
H2S Hydrogen sulfide 3.723 3.631 0.092
C2H6 Ethane 4.318 4.226 0.092
CH2CHCHO Acrolein 6.473 6.379 0.093
HCl Hydrogen chloride 2.612 2.515 0.098
As4 Arsenic tetramer 17.395 17.293 0.102
HCOOH Formic acid 3.426 3.319 0.107
CH3SOCH3 Dimethyl sulfoxide 8.097 7.969 0.127
C2H5Br Ethyl bromide 7.412 7.280 0.132
C3H7OH 1-Propanol 6.803 6.670 0.133
CH3NH2 methyl amine 3.890 3.754 0.137
CH3CN Acetonitrile 4.430 4.280 0.150
C4H8O2 Ethyl acetate 8.773 8.620 0.153
SO3 Sulfur trioxide 4.453 4.297 0.156
CF2Cl2 difluorodichloromethane 6.591 6.370 0.221
Br2 Bromine diatomic 6.653 6.431 0.221
C3H8 Propane 6.144 5.921 0.223
CH3CHO Acetaldehyde 4.569 4.278 0.290
SF6 Sulfur Hexafluoride 4.794 4.490 0.304
CHCl3 Chloroform 8.438 8.129 0.309
C6H6 Benzene 10.281 9.959 0.321
CH3SH Methanethiol 5.532 5.186 0.346
CCl4 Carbon tetrachloride 10.383 10.002 0.380
PH3 Phosphine 4.638 4.237 0.402
CH2CCH2 allene 6.136 5.690 0.446
PF5 Phosphorus pentafluoride 4.111 3.650 0.461
GeH4 Germane 5.289 4.770 0.519
N2 Nitrogen diatomic 3.030 1.710 1.320