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III.G.11.

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

species name calculated experimental difference
NaLi lithium sodium 36.490 39.999 -3.509
CH2F2 Methane, difluoro- 2.244 3.200 -0.956
C6H14 Hexane 10.664 11.447 -0.783
CH3SCH3 Dimethyl sulfide 6.776 7.550 -0.774
CH3OCH3 Dimethyl ether 4.449 5.160 -0.711
CH3CH2OH Ethanol 4.433 5.112 -0.680
CF3Cl Methane, chlorotrifluoro- 4.105 4.740 -0.636
C3H6 Cyclopropane 5.010 5.640 -0.630
C5H12 Pentane 8.956 9.579 -0.623
C5H5N Pyridine 8.944 9.493 -0.549
CH3Br methyl bromide 5.077 5.610 -0.533
C6H5F Fluorobenzene 9.679 10.200 -0.521
HCOOH Formic acid 2.826 3.319 -0.493
CF4 Carbon tetrafluoride 2.364 2.824 -0.461
CH3COCH3 Acetone 5.639 6.096 -0.458
NO2 Nitrogen dioxide 2.464 2.910 -0.446
H2CO Formaldehyde 2.327 2.770 -0.443
N2O Nitrous oxide 2.559 2.998 -0.439
CF2Cl2 difluorodichloromethane 5.936 6.370 -0.434
CH3CH2CH2CH3 Butane 7.261 7.688 -0.426
H2O Water 1.106 1.501 -0.395
CCl4 Carbon tetrachloride 9.617 10.002 -0.386
H2S Hydrogen sulfide 3.245 3.631 -0.386
H Hydrogen atom 0.290 0.667 -0.376
CH3Cl Methyl chloride 4.043 4.416 -0.373
NH3 Ammonia 1.737 2.103 -0.365
CH3NH2 methyl amine 3.390 3.754 -0.364
CH3NHCH3 Dimethylamine 5.086 5.447 -0.361
C3H8 Propane 5.582 5.921 -0.340
CH3OH Methyl alcohol 2.758 3.081 -0.323
S Sulfur atom 2.578 2.900 -0.322
S Sulfur atom 2.578 2.900 -0.322
CH3F Methyl fluoride 2.223 2.540 -0.317
C2H6 Ethane 3.915 4.226 -0.311
CO2 Carbon dioxide 2.212 2.507 -0.296
N(CH3)3 Trimethylamine 6.802 7.076 -0.273
CH3CHO Acetaldehyde 4.022 4.278 -0.257
Si Silicon atom 5.140 5.380 -0.240
C2H4 Ethylene 3.947 4.188 -0.240
Cl Chlorine atom 1.941 2.180 -0.239
HCl Hydrogen chloride 2.281 2.515 -0.234
C2H2 Acetylene 3.265 3.487 -0.222
HD Deuterium hydride 0.584 0.791 -0.207
H2 Hydrogen diatomic 0.584 0.787 -0.204
Al Aluminum atom 8.136 8.340 -0.204
D2 Deuterium diatomic 0.584 0.783 -0.200
NO Nitric oxide 1.511 1.698 -0.187
CO Carbon monoxide 1.769 1.953 -0.184
O Oxygen atom 0.622 0.802 -0.180
CH4 Methane 2.274 2.448 -0.174
CFCl3 Trichloromonofluoromethane 7.781 7.931 -0.149
F Fluorine atom 0.408 0.557 -0.149
P Phosphorus atom 3.487 3.630 -0.143
O2 Oxygen diatomic 1.465 1.562 -0.097
N2 Nitrogen diatomic 1.621 1.710 -0.089
N2 Nitrogen diatomic 1.621 1.710 -0.089
N Nitrogen atom 1.013 1.100 -0.087
C Carbon atom 1.712 1.760 -0.048
SO2 Sulfur dioxide 3.258 3.219 0.039
CH2CCH2 allene 5.865 5.690 0.175
B Boron atom 3.214 3.030 0.184
Li Lithium atom 25.174 24.330 0.844
Be Beryllium atom 6.752 5.600 1.152
Mg Magnesium atom 12.107 10.600 1.507
Na Sodium atom 28.301 24.110 4.191