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Comparison of polarizabilities for M06-2X/daug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
SiH3Cl chlorosilane 6.382 9.113 -2.732
BCl3 Borane, trichloro- 8.133 8.700 -0.567
CS2 Carbon disulfide 8.221 8.749 -0.528
BrCN Cyanogen bromide 5.388 5.824 -0.435
CH2Cl2 Methylene chloride 6.377 6.659 -0.283
C2H4S Thiirane 6.638 6.910 -0.272
CH2CHCHO Acrolein 6.147 6.379 -0.232
C2H4O Ethylene oxide 4.234 4.431 -0.197
C3H6 Cyclopropane 5.444 5.640 -0.196
NO2 Nitrogen dioxide 2.716 2.910 -0.195
CH2Br2 dibromomethane 8.502 8.680 -0.178
C6H5CHO benzaldehyde 12.623 12.800 -0.178
GeF4 Germanium tetrafluoride 3.875 4.050 -0.175
N2O Nitrous oxide 2.825 2.998 -0.173
CH3Br methyl bromide 5.439 5.610 -0.171
NF3 Nitrogen trifluoride 2.640 2.810 -0.170
CH2F2 Methane, difluoro- 2.596 2.761 -0.164
CH2CO Ketene 4.237 4.400 -0.163
H2Se Hydrogen selenide 4.608 4.770 -0.162
As4 Arsenic tetramer 17.133 17.293 -0.160
CH3CH2CHO Propanal 6.191 6.350 -0.158
H2CO Formaldehyde 2.616 2.770 -0.153
CH3SCH3 Dimethyl sulfide 7.399 7.550 -0.151
CH3OCH3 Dimethyl ether 5.009 5.160 -0.151
CH3CH2OH Ethanol 4.963 5.112 -0.149
HBr hydrogen bromide 3.470 3.616 -0.145
CH3CCH propyne 5.420 5.550 -0.130
H2O Water 1.387 1.501 -0.114
CHF3 Methane, trifluoro- 2.692 2.801 -0.109
HCN Hydrogen cyanide 2.486 2.593 -0.107
AsH3 Arsine 5.379 5.468 -0.089
SO2 Sulfur dioxide 3.804 3.882 -0.078
C4H4O Furan 7.152 7.230 -0.078
HCOOH Formic acid 3.246 3.319 -0.074
CH3OH Methyl alcohol 3.137 3.210 -0.073
C2H5CN ethyl cyanide 6.170 6.240 -0.070
C2H4 Ethylene 4.122 4.188 -0.066
CO Carbon monoxide 1.890 1.953 -0.063
C2H2 Acetylene 3.426 3.487 -0.061
OCS Carbonyl sulfide 5.030 5.090 -0.060
CF3Cl Methane, chlorotrifluoro- 4.594 4.650 -0.057
CF3Br Bromotrifluoromethane 5.597 5.650 -0.053
CH2CHCHO Acrolein 6.329 6.379 -0.050
O2 Oxygen diatomic 1.525 1.562 -0.037
CH3COCH3 Acetone 6.234 6.270 -0.036
B2H6 Diborane 5.088 5.115 -0.027
NH3 Ammonia 2.081 2.103 -0.021
CO2 Carbon dioxide 2.490 2.507 -0.017
NO Nitric oxide 1.681 1.698 -0.017
CH3Cl Methyl chloride 4.400 4.416 -0.016
CH3F Methyl fluoride 2.528 2.540 -0.012
HCOOH Formic acid 3.308 3.319 -0.012
Cl2 Chlorine diatomic 4.601 4.610 -0.009
CH3CH2SH ethanethiol 7.378 7.380 -0.002
CH3SOCH3 Dimethyl sulfoxide 7.969 7.969 -0.000
HF Hydrogen fluoride 0.804 0.800 0.004
SO3 Sulfur trioxide 4.306 4.297 0.009
CH3CH2SH ethanethiol 7.390 7.380 0.011
N2 Nitrogen diatomic 1.722 1.710 0.012
CH2CHCH3 Propene 6.019 5.990 0.030
C4H8O2 Ethyl acetate 8.651 8.620 0.031
F2 Fluorine diatomic 1.194 1.160 0.034
SiH4 Silane 4.817 4.777 0.039
H2 Hydrogen diatomic 0.832 0.787 0.045
H2S Hydrogen sulfide 3.678 3.631 0.048
HCl Hydrogen chloride 2.568 2.515 0.053
C2H5Br Ethyl bromide 7.341 7.280 0.061
C3H7OH 1-Propanol 6.736 6.670 0.067
SF6 Sulfur Hexafluoride 4.558 4.490 0.068
CH3CN Acetonitrile 4.352 4.280 0.072
CH3NH2 methyl amine 3.834 3.754 0.080
C2H6 Ethane 4.319 4.226 0.092
CH4 Methane 2.545 2.448 0.097
CF2Cl2 difluorodichloromethane 6.481 6.370 0.111
Si2H6 disilane 9.540 9.410 0.130
Br2 Bromine diatomic 6.596 6.431 0.165
CH3CHO Acetaldehyde 4.480 4.278 0.202
C3H8 Propane 6.134 5.921 0.213
CHCl3 Chloroform 8.355 8.129 0.226
C6H6 Benzene 10.199 9.959 0.240
PF5 Phosphorus pentafluoride 3.898 3.650 0.248
CCl4 Carbon tetrachloride 10.276 10.002 0.274
CH3SH Methanethiol 5.513 5.186 0.327
CH2CCH2 allene 6.024 5.690 0.334
PH3 Phosphine 4.615 4.237 0.378
GeH4 Germane 5.359 4.770 0.589
N2 Nitrogen diatomic 4.628 1.710 2.917