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Comparison of polarizabilities for B97D3/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.653    
N2 Nitrogen diatomic -3.890 1.710 -5.600
SiH3Cl chlorosilane 5.098 9.113 -4.015
CS2 Carbon disulfide 6.007 8.749 -2.742
BCl3 Borane, trichloro- 6.097 8.700 -2.603
CH2Br2 dibromomethane 6.106 8.680 -2.574
CCl4 Carbon tetrachloride 7.641 10.002 -2.361
As4 Arsenic tetramer 14.998 17.293 -2.295
Br2 Bromine diatomic 4.183 6.431 -2.249
CH2Cl2 Methylene chloride 4.493 6.659 -2.166
CHCl3 Chloroform 6.037 8.129 -2.092
H2Se Hydrogen selenide 2.918 4.770 -1.852
BrCN Cyanogen bromide 3.985 5.824 -1.838
CH3Br methyl bromide 3.819 5.610 -1.791
CF2Cl2 difluorodichloromethane 4.607 6.370 -1.764
HBr hydrogen bromide 1.920 3.616 -1.696
P Phosphorus atom 1.943 3.630 -1.687
CF3Br Bromotrifluoromethane 3.966 5.650 -1.685
C2H4S Thiirane 5.237 6.910 -1.673
CH3SCH3 Dimethyl sulfide 5.960 7.550 -1.590
N2O4 Dinitrogen tetroxide 4.925 6.495 -1.569
C2H5Br Ethyl bromide 5.736 7.280 -1.544
C6H5CHO benzaldehyde 11.278 12.800 -1.522
OCS Carbonyl sulfide 3.578 5.090 -1.512
CH3CH2SH ethanethiol 5.883 7.380 -1.497
CF3Cl Methane, chlorotrifluoro- 3.192 4.650 -1.458
CH3CH2SH ethanethiol 5.943 7.380 -1.436
H2S Hydrogen sulfide 2.250 3.631 -1.381
C2H6O2S Dimethyl sulfone 7.050 8.401 -1.350
C4H5N Pyrrole 6.596 7.940 -1.344
CH3Cl Methyl chloride 3.108 4.416 -1.308
AsH3 Arsine 4.168 5.468 -1.300
O3 Ozone 1.792 3.079 -1.287
C4H4O Furan 5.955 7.230 -1.275
HCl Hydrogen chloride 1.296 2.515 -1.219
CH2CO Ketene 3.229 4.400 -1.171
C6H6 Benzene 8.789 9.959 -1.171
NH2CH2CH2CH3 1-Propanamine 6.544 7.700 -1.156
CH3CCH propyne 4.398 5.550 -1.152
CH2CHCHO Acrolein 5.252 6.379 -1.128
C5H10O 3-Pentanone 8.818 9.930 -1.112
CH3SH Methanethiol 4.078 5.186 -1.108
CF3CHF2 pentafluoroethane 3.525 4.623 -1.099
CH3SOCH3 Dimethyl sulfoxide 6.886 7.969 -1.083
SO2 Sulfur dioxide 2.809 3.882 -1.074
C2H2 Acetylene 2.428 3.487 -1.059
N2H4 Hydrazine 2.424 3.460 -1.036
C4H10O Methyl propyl ether 7.827 8.860 -1.033
NO2 Nitrogen dioxide 1.882 2.910 -1.029
CH2CHCHO Acrolein 5.378 6.379 -1.002
CH3NO2 Methane, nitro- 3.812 4.800 -0.988
SF6 Sulfur Hexafluoride 3.540 4.490 -0.950
C2H4 Ethylene 3.249 4.188 -0.939
N2O Nitrous oxide 2.077 2.998 -0.920
CH2CHCH2CH3 1-Butene 6.912 7.830 -0.918
NF3 Nitrogen trifluoride 1.902 2.810 -0.908
SO3 Sulfur trioxide 3.393 4.297 -0.904
Si2H6 disilane 8.517 9.410 -0.893
C3H6 Cyclopropane 4.756 5.640 -0.884
CH3CH2CHO Propanal 5.469 6.350 -0.880
C2H5CN ethyl cyanide 5.361 6.240 -0.879
CH2CHCH3 Propene 5.114 5.990 -0.876
C4H8O2 Ethyl acetate 7.749 8.620 -0.871
HCOOC2H5 Ethyl formate 6.015 6.880 -0.865
CH3CH2OH Ethanol 4.252 5.112 -0.861
CH3OCH3 Dimethyl ether 4.312 5.160 -0.848
CHF3 Methane, trifluoro- 1.957 2.801 -0.843
CH3CH2CH2CH3 Butane 7.177 8.020 -0.842
C2H4O Ethylene oxide 3.601 4.431 -0.830
GeF4 Germanium tetrafluoride 3.236 4.050 -0.814
C3F6 hexafluoropropene 5.035 5.838 -0.803
CH3COCH3 Acetone 5.473 6.270 -0.797
C3H6O3 1,3,5-Trioxane 6.229 7.020 -0.791
CH2F2 Methane, difluoro- 1.971 2.761 -0.790
HCOOH Formic acid 2.549 3.319 -0.771
CH2CCH2 allene 4.929 5.690 -0.761
NH3 Ammonia 1.365 2.103 -0.738
C3H7OH 1-Propanol 5.941 6.670 -0.729
HCOOH Formic acid 2.600 3.319 -0.719
HCN Hydrogen cyanide 1.876 2.593 -0.717
PH3 Phosphine 3.525 4.237 -0.712
CH3OH Methyl alcohol 2.501 3.210 -0.709
H2CO Formaldehyde 2.065 2.770 -0.704
SiH4 Silane 4.074 4.777 -0.703
CH3NH2 methyl amine 3.068 3.754 -0.686
H2O Water 0.818 1.501 -0.683
CO2 Carbon dioxide 1.859 2.507 -0.648
CH3CN Acetonitrile 3.639 4.280 -0.641
O2 Oxygen diatomic 0.924 1.562 -0.638
NO Nitric oxide 1.069 1.698 -0.629
PF5 Phosphorus pentafluoride 3.032 3.650 -0.617
CH3F Methyl fluoride 1.988 2.540 -0.552
F2 Fluorine diatomic 0.618 1.160 -0.542
C2H6 Ethane 3.721 4.226 -0.505
CO Carbon monoxide 1.467 1.953 -0.486
C3H8 Propane 5.450 5.921 -0.471
N2 Nitrogen diatomic 1.241 1.710 -0.469
CH4 Methane 2.007 2.448 -0.441
CH3CHO Acetaldehyde 3.839 4.278 -0.439
HF Hydrogen fluoride 0.384 0.800 -0.416
B2H6 Diborane 4.703 5.115 -0.412
GeH4 Germane 4.483 4.770 -0.287
H2+ Hydrogen cation 0.341 0.469 -0.128
CaO Calcium monoxide 7.819 2.841 4.979