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Comparison of polarizabilities for B97D3/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.775    
N2 Nitrogen diatomic -4.555 1.710 -6.265
SiH3Cl chlorosilane 5.014 9.113 -4.099
CS2 Carbon disulfide 6.267 8.749 -2.481
CH2Br2 dibromomethane 6.324 8.680 -2.356
Br2 Bromine diatomic 4.290 6.431 -2.141
BCl3 Borane, trichloro- 6.570 8.700 -2.130
CH2Cl2 Methylene chloride 4.611 6.659 -2.048
CCl4 Carbon tetrachloride 7.972 10.002 -2.031
P Phosphorus atom 1.766 3.630 -1.864
CHCl3 Chloroform 6.273 8.129 -1.856
CH3Br methyl bromide 3.890 5.610 -1.720
BrCN Cyanogen bromide 4.129 5.824 -1.694
HBr hydrogen bromide 1.954 3.616 -1.662
CF2Cl2 difluorodichloromethane 4.763 6.370 -1.607
H2Se Hydrogen selenide 3.225 4.770 -1.545
CF3Br Bromotrifluoromethane 4.114 5.650 -1.536
C2H4S Thiirane 5.388 6.910 -1.522
CH3SCH3 Dimethyl sulfide 6.074 7.550 -1.476
OCS Carbonyl sulfide 3.678 5.090 -1.412
C6H5CHO benzaldehyde 11.393 12.800 -1.408
C2H5Br Ethyl bromide 5.903 7.280 -1.377
H2S Hydrogen sulfide 2.267 3.631 -1.363
CF3Cl Methane, chlorotrifluoro- 3.295 4.650 -1.355
N2O4 Dinitrogen tetroxide 5.146 6.495 -1.349
CH3CH2SH ethanethiol 6.055 7.380 -1.324
CH3Cl Methyl chloride 3.125 4.416 -1.291
C2H6O2S Dimethyl sulfone 7.131 8.401 -1.269
C4H5N Pyrrole 6.701 7.940 -1.239
HCl Hydrogen chloride 1.287 2.515 -1.228
CH3CH2SH ethanethiol 6.172 7.380 -1.208
O3 Ozone 1.891 3.079 -1.188
C4H4O Furan 6.045 7.230 -1.185
CH3CCH propyne 4.409 5.550 -1.141
As4 Arsenic tetramer 16.193 17.293 -1.100
C6H6 Benzene 8.863 9.959 -1.096
Si2H6 disilane 8.323 9.410 -1.087
CH2CO Ketene 3.316 4.400 -1.083
AsH3 Arsine 4.396 5.468 -1.072
CH2CHCHO Acrolein 5.319 6.379 -1.061
NH2CH2CH2CH3 1-Propanamine 6.658 7.700 -1.042
C2H2 Acetylene 2.455 3.487 -1.032
CH3SH Methanethiol 4.164 5.186 -1.023
CF3CHF2 pentafluoroethane 3.621 4.623 -1.002
C5H10O 3-Pentanone 8.930 9.930 -1.000
N2H4 Hydrazine 2.462 3.460 -0.999
C4H10O Methyl propyl ether 7.881 8.860 -0.979
CH3SOCH3 Dimethyl sulfoxide 7.012 7.969 -0.957
SO2 Sulfur dioxide 2.941 3.882 -0.942
NO2 Nitrogen dioxide 1.978 2.910 -0.932
CH2CHCHO Acrolein 5.457 6.379 -0.922
SiH4 Silane 3.875 4.777 -0.902
C2H4 Ethylene 3.286 4.188 -0.902
CH3NO2 Methane, nitro- 3.921 4.800 -0.878
SF6 Sulfur Hexafluoride 3.614 4.490 -0.876
CH3OCH3 Dimethyl ether 4.316 5.160 -0.844
CH2CHCH2CH3 1-Butene 6.991 7.830 -0.839
NF3 Nitrogen trifluoride 1.977 2.810 -0.832
N2O Nitrous oxide 2.168 2.998 -0.830
CH2CHCH3 Propene 5.167 5.990 -0.823
CH3CH2OH Ethanol 4.290 5.112 -0.823
CH3CH2CHO Propanal 5.549 6.350 -0.801
C3H6 Cyclopropane 4.840 5.640 -0.800
C2H5CN ethyl cyanide 5.441 6.240 -0.799
CHF3 Methane, trifluoro- 2.003 2.801 -0.797
HCOOC2H5 Ethyl formate 6.086 6.880 -0.794
C2H4O Ethylene oxide 3.640 4.431 -0.791
SO3 Sulfur trioxide 3.510 4.297 -0.788
CH2F2 Methane, difluoro- 1.982 2.761 -0.779
C4H8O2 Ethyl acetate 7.851 8.620 -0.769
CH3CH2CH2CH3 Butane 7.257 8.020 -0.762
C3H6O3 1,3,5-Trioxane 6.285 7.020 -0.735
PH3 Phosphine 3.507 4.237 -0.730
NH3 Ammonia 1.373 2.103 -0.729
GeF4 Germanium tetrafluoride 3.324 4.050 -0.726
HCOOH Formic acid 2.608 3.319 -0.712
CH3OH Methyl alcohol 2.500 3.210 -0.709
CH2CCH2 allene 4.997 5.690 -0.693
H2CO Formaldehyde 2.081 2.770 -0.689
PF5 Phosphorus pentafluoride 2.962 3.650 -0.688
CH3COCH3 Acetone 5.586 6.270 -0.684
H2O Water 0.819 1.501 -0.682
HCN Hydrogen cyanide 1.917 2.593 -0.676
C3H7OH 1-Propanol 5.996 6.670 -0.674
CH3NH2 methyl amine 3.091 3.754 -0.663
HCOOH Formic acid 2.665 3.319 -0.654
C3F6 hexafluoropropene 5.190 5.838 -0.648
CO2 Carbon dioxide 1.918 2.507 -0.589
CH3CN Acetonitrile 3.695 4.280 -0.585
O2 Oxygen diatomic 0.980 1.562 -0.581
NO Nitric oxide 1.127 1.698 -0.571
CH3F Methyl fluoride 1.980 2.540 -0.560
F2 Fluorine diatomic 0.655 1.160 -0.505
C2H6 Ethane 3.758 4.226 -0.468
CH4 Methane 2.011 2.448 -0.437
HF Hydrogen fluoride 0.374 0.800 -0.426
CO Carbon monoxide 1.541 1.953 -0.412
N2 Nitrogen diatomic 1.303 1.710 -0.407
C3H8 Propane 5.515 5.921 -0.407
B2H6 Diborane 4.726 5.115 -0.389
CH3CHO Acetaldehyde 3.913 4.278 -0.365
GeH4 Germane 4.601 4.770 -0.169
CaO Calcium monoxide 7.350 2.841 4.510
K Potassium atom 75.092 43.400 31.692