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Comparison of polarizabilities for B97D3/daug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
SiH3Cl chlorosilane 6.670 9.113 -2.443
N2 Nitrogen diatomic 0.320 1.710 -1.390
CS2 Carbon disulfide 8.383 8.749 -0.366
BCl3 Borane, trichloro- 8.604 8.700 -0.096
BrCN Cyanogen bromide 5.783 5.824 -0.040
NO2 Nitrogen dioxide 2.882 2.910 -0.029
N2O Nitrous oxide 3.000 2.998 0.002
C3H6 Cyclopropane 5.679 5.640 0.039
AsH3 Arsine 5.515 5.468 0.047
C2H4S Thiirane 6.960 6.910 0.050
H2 Hydrogen diatomic 0.840 0.787 0.052
H2CO Formaldehyde 2.824 2.770 0.054
HCN Hydrogen cyanide 2.652 2.593 0.058
H2O Water 1.567 1.501 0.065
C2H4O Ethylene oxide 4.503 4.431 0.072
O2 Oxygen diatomic 1.639 1.562 0.077
CO Carbon monoxide 2.031 1.953 0.078
CH2F2 Methane, difluoro- 2.841 2.761 0.081
CH2CO Ketene 4.491 4.400 0.091
CH2Cl2 Methylene chloride 6.756 6.659 0.097
HF Hydrogen fluoride 0.907 0.800 0.107
H2Se Hydrogen selenide 4.881 4.770 0.111
HBr hydrogen bromide 3.733 3.616 0.117
NO Nitric oxide 1.821 1.698 0.123
N2 Nitrogen diatomic 1.837 1.710 0.127
CH3Br methyl bromide 5.739 5.610 0.129
C2H4 Ethylene 4.320 4.188 0.133
OCS Carbonyl sulfide 5.225 5.090 0.135
F2 Fluorine diatomic 1.311 1.160 0.150
B2H6 Diborane 5.267 5.115 0.152
Cl2 Chlorine diatomic 4.763 4.610 0.153
CH3F Methyl fluoride 2.695 2.540 0.155
CH3OH Methyl alcohol 3.372 3.210 0.162
CO2 Carbon dioxide 2.673 2.507 0.166
C2H2 Acetylene 3.663 3.487 0.176
CH4 Methane 2.626 2.448 0.178
CH3CH2OH Ethanol 5.293 5.112 0.181
SiH4 Silane 4.967 4.777 0.189
CH3Cl Methyl chloride 4.610 4.416 0.194
CHF3 Methane, trifluoro- 2.999 2.801 0.198
CH3SCH3 Dimethyl sulfide 7.749 7.550 0.199
HCl Hydrogen chloride 2.714 2.515 0.199
NH3 Ammonia 2.302 2.103 0.200
CH3OCH3 Dimethyl ether 5.371 5.160 0.211
CH3CCH propyne 5.777 5.550 0.227
NF3 Nitrogen trifluoride 3.045 2.810 0.235
H2S Hydrogen sulfide 3.872 3.631 0.242
CH2CHCHO Acrolein 6.634 6.379 0.255
HCOOH Formic acid 3.578 3.319 0.259
C2H6 Ethane 4.485 4.226 0.259
SO2 Sulfur dioxide 4.143 3.882 0.261
N2O4 Dinitrogen tetroxide 6.781 6.495 0.286
CH3CH2CHO Propanal 6.637 6.350 0.287
C2H5CN ethyl cyanide 6.538 6.240 0.297
CH2CHCH3 Propene 6.325 5.990 0.335
CH3CH2SH ethanethiol 7.726 7.380 0.346
C4H4O Furan 7.577 7.230 0.347
CH3NH2 methyl amine 4.103 3.754 0.350
CH3CN Acetonitrile 4.629 4.280 0.350
CF3Cl Methane, chlorotrifluoro- 5.001 4.650 0.351
HCOOH Formic acid 3.680 3.319 0.361
Si2H6 disilane 9.773 9.410 0.363
CH3CH2SH ethanethiol 7.759 7.380 0.379
CH3COCH3 Acetone 6.680 6.270 0.410
CH2CHCHO Acrolein 6.796 6.379 0.417
CH2Br2 dibromomethane 9.110 8.680 0.430
CF3Br Bromotrifluoromethane 6.114 5.650 0.464
GeF4 Germanium tetrafluoride 4.516 4.050 0.466
C3H7OH 1-Propanol 7.140 6.670 0.470
C3H8 Propane 6.395 5.921 0.474
SO3 Sulfur trioxide 4.781 4.297 0.484
Br2 Bromine diatomic 6.919 6.431 0.488
C2H5Br Ethyl bromide 7.781 7.280 0.501
PH3 Phosphine 4.787 4.237 0.550
CH3CHO Acetaldehyde 4.843 4.278 0.565
CH3SH Methanethiol 5.767 5.186 0.580
CF2Cl2 difluorodichloromethane 6.979 6.370 0.608
C4H8O2 Ethyl acetate 9.266 8.620 0.646
CH2CCH2 allene 6.367 5.690 0.677
CH3SOCH3 Dimethyl sulfoxide 8.647 7.969 0.678
GeH4 Germane 5.461 4.770 0.691
C6H5CHO benzaldehyde 13.514 12.800 0.714
C6H6 Benzene 10.680 9.959 0.720
CHCl3 Chloroform 8.898 8.129 0.769
As4 Arsenic tetramer 18.077 17.293 0.783
SF6 Sulfur Hexafluoride 5.279 4.490 0.789
PF5 Phosphorus pentafluoride 4.454 3.650 0.804
CCl4 Carbon tetrachloride 10.956 10.002 0.954