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Comparison of polarizabilities for PBE1PBE/6-311+G(3df,2p)

Units are Å3
Change units.
species name calculated experimental difference
SiH3Cl chlorosilane 6.145 9.113 -2.968
CS2 Carbon disulfide 7.957 8.749 -0.792
C2H6O2S Dimethyl sulfone 7.726 8.401 -0.675
BCl3 Borane, trichloro- 8.113 8.700 -0.587
C2H4S Thiirane 6.375 6.910 -0.534
CH2Cl2 Methylene chloride 6.205 6.659 -0.454
BrCN Cyanogen bromide 5.372 5.824 -0.452
CH3SCH3 Dimethyl sulfide 7.121 7.550 -0.429
NH2CH2CH2CH3 1-Propanamine 7.320 7.700 -0.380
CH3Br methyl bromide 5.232 5.610 -0.378
C3H6 Cyclopropane 5.274 5.640 -0.366
C4H10O Methyl propyl ether 8.507 8.860 -0.353
CH2Br2 dibromomethane 8.350 8.680 -0.331
C2H4O Ethylene oxide 4.103 4.431 -0.328
C5H10O 3-Pentanone 9.605 9.930 -0.325
CH3OCH3 Dimethyl ether 4.862 5.160 -0.298
CH3CH2OH Ethanol 4.818 5.112 -0.294
CH3CH2SH ethanethiol 7.086 7.380 -0.294
Si2H6 disilane 9.118 9.410 -0.292
Cl2 Chlorine diatomic 4.330 4.610 -0.280
CH2CHCHO Acrolein 6.101 6.379 -0.278
HBr hydrogen bromide 3.339 3.616 -0.277
NO2 Nitrogen dioxide 2.642 2.910 -0.268
CH3CH2CH2CH3 Butane 7.752 8.020 -0.267
SO2 Sulfur dioxide 3.618 3.882 -0.265
SO3 Sulfur trioxide 4.033 4.297 -0.264
N2H4 Hydrazine 3.200 3.460 -0.260
H2CO Formaldehyde 2.514 2.770 -0.255
CH2CO Ketene 4.146 4.400 -0.254
H2O Water 1.248 1.501 -0.253
H2S Hydrogen sulfide 3.379 3.631 -0.251
CH3CH2SH ethanethiol 7.130 7.380 -0.249
CH3CH2CHO Propanal 6.108 6.350 -0.242
H2Se Hydrogen selenide 4.529 4.770 -0.241
AsH3 Arsine 5.230 5.468 -0.238
CH2F2 Methane, difluoro- 2.525 2.761 -0.236
CH3CCH propyne 5.316 5.550 -0.234
N2O Nitrous oxide 2.767 2.998 -0.231
CH3SOCH3 Dimethyl sulfoxide 7.746 7.969 -0.223
OCS Carbonyl sulfide 4.875 5.090 -0.215
CH3Cl Methyl chloride 4.207 4.416 -0.209
C6H5CHO benzaldehyde 12.596 12.800 -0.204
CH3OH Methyl alcohol 3.009 3.210 -0.200
C2H4 Ethylene 3.990 4.188 -0.198
NF3 Nitrogen trifluoride 2.615 2.810 -0.195
SiH4 Silane 4.588 4.777 -0.190
NH3 Ammonia 1.919 2.103 -0.184
H2 Hydrogen diatomic 0.607 0.787 -0.180
C4H4O Furan 7.056 7.230 -0.174
CH3NO2 Methane, nitro- 4.628 4.800 -0.172
C2H5CN ethyl cyanide 6.089 6.240 -0.151
SF6 Sulfur Hexafluoride 4.340 4.490 -0.150
GeF4 Germanium tetrafluoride 3.905 4.050 -0.144
CHF3 Methane, trifluoro- 2.660 2.801 -0.141
C2H2 Acetylene 3.347 3.487 -0.139
HCN Hydrogen cyanide 2.458 2.593 -0.135
B2H6 Diborane 4.981 5.115 -0.134
HCl Hydrogen chloride 2.383 2.515 -0.132
CH3F Methyl fluoride 2.419 2.540 -0.121
C2H5Br Ethyl bromide 7.163 7.280 -0.117
BF3 Borane, trifluoro- 2.303 2.420 -0.117
HCOOC2H5 Ethyl formate 6.764 6.880 -0.117
CH3COCH3 Acetone 6.154 6.270 -0.116
CF3Cl Methane, chlorotrifluoro- 4.540 4.650 -0.110
HCOOH Formic acid 3.209 3.319 -0.110
HF Hydrogen fluoride 0.696 0.800 -0.105
O2 Oxygen diatomic 1.460 1.562 -0.102
CH2CHCH3 Propene 5.888 5.990 -0.101
CF3Br Bromotrifluoromethane 5.551 5.650 -0.099
CH2CHCHO Acrolein 6.281 6.379 -0.098
C3H7OH 1-Propanol 6.578 6.670 -0.091
C2H6 Ethane 4.140 4.226 -0.086
CH3NH2 methyl amine 3.671 3.754 -0.082
CH2CHCH2CH3 1-Butene 7.753 7.830 -0.077
NO Nitric oxide 1.625 1.698 -0.073
C4H8O2 Ethyl acetate 8.552 8.620 -0.067
Br2 Bromine diatomic 6.370 6.431 -0.061
CO2 Carbon dioxide 2.448 2.507 -0.059
P Phosphorus atom 3.572 3.630 -0.058
F2 Fluorine diatomic 1.105 1.160 -0.056
C4H5N Pyrrole 7.890 7.940 -0.050
HCOOH Formic acid 3.274 3.319 -0.045
CO Carbon monoxide 1.910 1.953 -0.043
CH4 Methane 2.405 2.448 -0.043
As4 Arsenic tetramer 17.258 17.293 -0.035
N2 Nitrogen diatomic 1.712 1.710 0.002
CH3CN Acetonitrile 4.299 4.280 0.019
C3H8 Propane 5.941 5.921 0.019
CH3SH Methanethiol 5.223 5.186 0.036
C3H6O3 1,3,5-Trioxane 7.056 7.020 0.037
CF2Cl2 difluorodichloromethane 6.419 6.370 0.048
PH3 Phosphine 4.319 4.237 0.083
C6H6 Benzene 10.049 9.959 0.090
PF5 Phosphorus pentafluoride 3.740 3.650 0.091
CHCl3 Chloroform 8.230 8.129 0.100
CH3CHO Acetaldehyde 4.405 4.278 0.127
CCl4 Carbon tetrachloride 10.197 10.002 0.195
CH2CCH2 allene 5.931 5.690 0.241
GeH4 Germane 5.155 4.770 0.385
C3F6 hexafluoropropene 6.297 5.838 0.459
N2 Nitrogen diatomic 2.816 1.710 1.106
CaO Calcium monoxide 6.153 2.841 3.312
K Potassium atom 52.426 43.400 9.026