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Comparison of polarizabilities for B97D3/3-21G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.752    
SiH3Cl chlorosilane 4.396 9.113 -4.717
C6H5CHO benzaldehyde 9.848 12.800 -2.952
CS2 Carbon disulfide 5.934 8.749 -2.815
CH2Br2 dibromomethane 5.902 8.680 -2.778
BCl3 Borane, trichloro- 5.960 8.700 -2.740
As4 Arsenic tetramer 14.571 17.293 -2.722
CCl4 Carbon tetrachloride 7.543 10.002 -2.459
C6H6 Benzene 7.576 9.959 -2.384
C4H5N Pyrrole 5.576 7.940 -2.364
CH2Cl2 Methylene chloride 4.307 6.659 -2.352
C2H6O2S Dimethyl sulfone 6.060 8.401 -2.340
Br2 Bromine diatomic 4.138 6.431 -2.293
CHCl3 Chloroform 5.900 8.129 -2.229
CH3SCH3 Dimethyl sulfide 5.371 7.550 -2.179
C5H10O 3-Pentanone 7.759 9.930 -2.171
C4H4O Furan 5.086 7.230 -2.144
Si2H6 disilane 7.278 9.410 -2.131
CH3CH2SH ethanethiol 5.296 7.380 -2.084
BrCN Cyanogen bromide 3.749 5.824 -2.074
C2H4S Thiirane 4.841 6.910 -2.069
CH3CH2SH ethanethiol 5.331 7.380 -2.049
N2O4 Dinitrogen tetroxide 4.447 6.495 -2.048
C2H5Br Ethyl bromide 5.277 7.280 -2.003
CH3Br methyl bromide 3.614 5.610 -1.996
NH2CH2CH2CH3 1-Propanamine 5.719 7.700 -1.980
CF3Br Bromotrifluoromethane 3.671 5.650 -1.980
CH3SOCH3 Dimethyl sulfoxide 6.012 7.969 -1.957
H2Se Hydrogen selenide 2.846 4.770 -1.924
P Phosphorus atom 1.708 3.630 -1.922
CF2Cl2 difluorodichloromethane 4.453 6.370 -1.917
C4H10O Methyl propyl ether 6.958 8.860 -1.902
CH2CHCHO Acrolein 4.496 6.379 -1.883
CH3CCH propyne 3.705 5.550 -1.845
CH2CHCH2CH3 1-Butene 6.000 7.830 -1.830
CH2CHCHO Acrolein 4.624 6.379 -1.755
SF6 Sulfur Hexafluoride 2.740 4.490 -1.750
OCS Carbonyl sulfide 3.371 5.090 -1.719
CF3Cl Methane, chlorotrifluoro- 2.934 4.650 -1.716
CH3CH2CH2CH3 Butane 6.306 8.020 -1.713
HBr hydrogen bromide 1.921 3.616 -1.694
C4H8O2 Ethyl acetate 6.927 8.620 -1.693
AsH3 Arsine 3.787 5.468 -1.681
CH2CO Ketene 2.725 4.400 -1.675
CF3CHF2 pentafluoroethane 3.022 4.623 -1.602
H2S Hydrogen sulfide 2.040 3.631 -1.591
CH3CH2CHO Propanal 4.762 6.350 -1.588
C2H2 Acetylene 1.901 3.487 -1.586
CH2CHCH3 Propene 4.410 5.990 -1.580
Xe Xenon atom 2.449 4.005 -1.556
CH3Cl Methyl chloride 2.877 4.416 -1.539
HCOOC2H5 Ethyl formate 5.347 6.880 -1.534
C2H5CN ethyl cyanide 4.711 6.240 -1.529
CH3COCH3 Acetone 4.778 6.270 -1.492
CH3SH Methanethiol 3.703 5.186 -1.484
SiH4 Silane 3.295 4.777 -1.482
CH2CCH2 allene 4.221 5.690 -1.469
C3H6 Cyclopropane 4.178 5.640 -1.462
C3F6 hexafluoropropene 4.381 5.838 -1.457
C2H4 Ethylene 2.739 4.188 -1.449
C3H6O3 1,3,5-Trioxane 5.592 7.020 -1.428
N2H4 Hydrazine 2.036 3.460 -1.424
C3H7OH 1-Propanol 5.255 6.670 -1.415
O3 Ozone 1.665 3.079 -1.414
SO2 Sulfur dioxide 2.489 3.882 -1.393
CH3NO2 Methane, nitro- 3.409 4.800 -1.391
CH3OCH3 Dimethyl ether 3.804 5.160 -1.355
CH3CH2OH Ethanol 3.766 5.112 -1.346
SO3 Sulfur trioxide 2.960 4.297 -1.337
HCl Hydrogen chloride 1.192 2.515 -1.323
PF5 Phosphorus pentafluoride 2.344 3.650 -1.305
NO2 Nitrogen dioxide 1.640 2.910 -1.270
GeF4 Germanium tetrafluoride 2.808 4.050 -1.242
PH3 Phosphine 2.995 4.237 -1.241
N2O Nitrous oxide 1.779 2.998 -1.219
C2H4O Ethylene oxide 3.235 4.431 -1.195
CHF3 Methane, trifluoro- 1.629 2.801 -1.172
HCOOH Formic acid 2.164 3.319 -1.156
C3H8 Propane 4.774 5.921 -1.147
CH3CN Acetonitrile 3.161 4.280 -1.118
CH3NH2 methyl amine 2.649 3.754 -1.105
HCOOH Formic acid 2.225 3.319 -1.095
NH3 Ammonia 1.008 2.103 -1.094
CH2F2 Methane, difluoro- 1.699 2.761 -1.062
HCN Hydrogen cyanide 1.546 2.593 -1.047
H2CO Formaldehyde 1.756 2.770 -1.014
NF3 Nitrogen trifluoride 1.808 2.810 -1.002
CH3OH Methyl alcohol 2.209 3.210 -1.001
B2H6 Diborane 4.129 5.115 -0.986
C2H6 Ethane 3.260 4.226 -0.966
CH3CHO Acetaldehyde 3.317 4.278 -0.962
CO2 Carbon dioxide 1.576 2.507 -0.931
H2O Water 0.639 1.501 -0.862
NO Nitric oxide 0.895 1.698 -0.803
CH3F Methyl fluoride 1.742 2.540 -0.798
GeH4 Germane 3.983 4.770 -0.787
O2 Oxygen diatomic 0.799 1.562 -0.763
CH4 Methane 1.735 2.448 -0.713
F2 Fluorine diatomic 0.476 1.160 -0.685
CO Carbon monoxide 1.269 1.953 -0.684
N2 Nitrogen diatomic 1.037 1.710 -0.673
HF Hydrogen fluoride 0.260 0.800 -0.540
N2 Nitrogen diatomic 4.015 1.710 2.305
CaO Calcium monoxide 12.690 2.841 9.849
K Potassium atom 73.462 43.400 30.062