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Comparison of polarizabilities for TPSSh/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.535    
ClF3 Chlorine trifluoride 3.460 7.483 -4.023
SiH3Cl chlorosilane 5.095 9.113 -4.018
ClF3 Chlorine trifluoride 3.978 7.483 -3.506
As4 Arsenic tetramer 15.253 17.293 -2.040
C10H8 naphthalene 15.401 17.400 -1.999
CS2 Carbon disulfide 6.803 8.749 -1.946
BCl3 Borane, trichloro- 6.848 8.700 -1.852
AsCl3 Arsenous trichloride 9.563 11.370 -1.807
C6H5CHO benzaldehyde 11.043 12.800 -1.758
C2H6O2S Dimethyl sulfone 6.822 8.401 -1.579
CH3CCl3 Ethane, 1,1,1-trichloro- 8.557 10.120 -1.563
CH2Cl2 Methylene chloride 5.109 6.659 -1.551
Si2H6 disilane 7.859 9.410 -1.550
C4H5N Pyrrole 6.451 7.940 -1.489
CH3SCH3 Dimethyl sulfide 6.066 7.550 -1.484
C2H4S Thiirane 5.453 6.910 -1.457
C6H6 Benzene 8.555 9.959 -1.404
NH2CH2CH2CH3 1-Propanamine 6.299 7.700 -1.401
C5H10O 3-Pentanone 8.546 9.930 -1.384
CH3CH2SH ethanethiol 5.997 7.380 -1.382
C4H4O Furan 5.867 7.230 -1.363
CCl4 Carbon tetrachloride 8.664 10.002 -1.339
C4H10O Methyl propyl ether 7.525 8.860 -1.335
CH3SOCH3 Dimethyl sulfoxide 6.656 7.969 -1.313
CHCl3 Chloroform 6.875 8.129 -1.254
CH3CCH propyne 4.305 5.550 -1.245
N2O4 Dinitrogen tetroxide 5.263 6.495 -1.232
CH2CHCHO Acrolein 5.177 6.379 -1.202
CH2CHCH2CH3 1-Butene 6.631 7.830 -1.199
CH3CH2CH2CH3 Butane 6.834 8.020 -1.186
CH2ClCH2OH 2-Chloroethanol 5.711 6.880 -1.169
CH2Br2 dibromomethane 7.516 8.680 -1.164
P Phosphorus atom 2.476 3.630 -1.154
S Sulfur atom 1.793 2.900 -1.107
CH2CO Ketene 3.317 4.400 -1.083
CH2CHCHO Acrolein 5.321 6.379 -1.058
CH2CHCH3 Propene 4.938 5.990 -1.052
C2H2 Acetylene 2.435 3.487 -1.052
SiH4 Silane 3.730 4.777 -1.048
C3H6 Cyclopropane 4.604 5.640 -1.036
BrCN Cyanogen bromide 4.790 5.824 -1.034
H2S Hydrogen sulfide 2.599 3.631 -1.032
CH3CH2CHO Propanal 5.328 6.350 -1.022
C4H8O2 Ethyl acetate 7.605 8.620 -1.014
C2H4 Ethylene 3.186 4.188 -1.002
OCS Carbonyl sulfide 4.098 5.090 -0.992
CH3Cl Methyl chloride 3.436 4.416 -0.980
CH3Br methyl bromide 4.643 5.610 -0.967
H2Se Hydrogen selenide 3.815 4.770 -0.955
CH3OCH3 Dimethyl ether 4.206 5.160 -0.954
C2H5Br Ethyl bromide 6.335 7.280 -0.945
N2H4 Hydrazine 2.520 3.460 -0.940
CH3COCH3 Acetone 5.330 6.270 -0.940
CH3CH2OH Ethanol 4.175 5.112 -0.937
C2H5CN ethyl cyanide 5.307 6.240 -0.933
HCOOC2H5 Ethyl formate 5.959 6.880 -0.921
O3 Ozone 2.164 3.079 -0.916
AsH3 Arsine 4.552 5.468 -0.916
CF2Cl2 difluorodichloromethane 5.473 6.370 -0.897
C3H7OH 1-Propanol 5.772 6.670 -0.897
CH3SH Methanethiol 4.322 5.186 -0.864
CH2CCH2 allene 4.846 5.690 -0.844
C2H4O Ethylene oxide 3.594 4.431 -0.837
C2N2 Cyanogen 4.187 5.015 -0.827
CH3NO2 Methane, nitro- 3.994 4.800 -0.806
HCl Hydrogen chloride 1.719 2.515 -0.796
PH3 Phosphine 3.444 4.237 -0.793
B2H6 Diborane 4.329 5.115 -0.787
C3H6O3 1,3,5-Trioxane 6.234 7.020 -0.785
SO2 Sulfur dioxide 3.109 3.882 -0.773
CF3Cl Methane, chlorotrifluoro- 3.895 4.650 -0.755
C3H8 Propane 5.193 5.921 -0.728
CH3NH2 methyl amine 3.040 3.754 -0.713
SO3 Sulfur trioxide 3.598 4.297 -0.699
NO2 Nitrogen dioxide 2.211 2.910 -0.699
NH3 Ammonia 1.425 2.103 -0.678
CH3OH Methyl alcohol 2.545 3.210 -0.665
C2H6 Ethane 3.578 4.226 -0.648
HCOOH Formic acid 2.673 3.319 -0.647
H2CO Formaldehyde 2.124 2.770 -0.646
HCN Hydrogen cyanide 1.954 2.593 -0.640
HBr hydrogen bromide 2.981 3.616 -0.635
CF3Br Bromotrifluoromethane 5.016 5.650 -0.635
N2O Nitrous oxide 2.364 2.998 -0.633
Br2 Bromine diatomic 5.819 6.431 -0.612
CH3CN Acetonitrile 3.668 4.280 -0.612
HCOOH Formic acid 2.727 3.319 -0.592
CF3CHF2 pentafluoroethane 4.075 4.623 -0.548
H2O Water 0.954 1.501 -0.547
CH2F2 Methane, difluoro- 2.220 2.761 -0.541
CH3CHO Acetaldehyde 3.764 4.278 -0.514
SF6 Sulfur Hexafluoride 3.986 4.490 -0.504
NF3 Nitrogen trifluoride 2.311 2.810 -0.498
CHF3 Methane, trifluoro- 2.325 2.801 -0.476
CH4 Methane 1.974 2.448 -0.474
CH3F Methyl fluoride 2.104 2.540 -0.436
CO2 Carbon dioxide 2.095 2.507 -0.412
NO Nitric oxide 1.298 1.698 -0.400
CO Carbon monoxide 1.561 1.953 -0.392
GeF4 Germanium tetrafluoride 3.659 4.050 -0.390
O2 Oxygen diatomic 1.207 1.562 -0.355
N2 Nitrogen diatomic 1.413 1.710 -0.297
PF5 Phosphorus pentafluoride 3.417 3.650 -0.233
HF Hydrogen fluoride 0.577 0.800 -0.224
F2 Fluorine diatomic 0.979 1.160 -0.181
C3F6 hexafluoropropene 5.668 5.838 -0.170
H2+ Hydrogen cation 0.319 0.469 -0.151
GeH4 Germane 4.638 4.770 -0.132
N2 Nitrogen diatomic 1.836 1.710 0.126
CaO Calcium monoxide 11.553 2.841 8.712
K Potassium atom 56.452 43.400 13.052