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Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for mPW1PW91/6-31G

species name calculated experimental difference
NaLi lithium sodium 33.309 39.999 -6.691
Li Lithium atom 20.597 24.330 -3.733
Br2 Bromine diatomic 3.304 6.431 -3.127
CCl4 Carbon tetrachloride 7.111 10.002 -2.891
CS2 Carbon disulfide 5.985 8.749 -2.764
BrCN Cyanogen bromide 3.313 5.824 -2.511
CH3Br methyl bromide 3.126 5.610 -2.484
PCl3 Phosphorus trichloride 8.215 10.634 -2.419
HBr hydrogen bromide 1.214 3.616 -2.402
C6H5F Fluorobenzene 7.850 10.200 -2.350
CFCl3 Trichloromonofluoromethane 5.690 7.931 -2.240
C5H5N Pyridine 7.258 9.493 -2.235
C8H18 Octane 12.738 14.922 -2.184
C7H16 heptane 11.142 13.288 -2.146
CF2Cl2 difluorodichloromethane 4.267 6.370 -2.103
Cl2 Chlorine diatomic 2.540 4.610 -2.070
Cl2 Chlorine diatomic 2.540 4.610 -2.070
CH3SCH3 Dimethyl sulfide 5.558 7.550 -1.992
C6H14 Hexane 9.562 11.447 -1.885
CF3Cl Methane, chlorotrifluoro- 2.920 4.740 -1.820
Cl Chlorine atom 0.494 2.180 -1.686
CH3Cl Methyl chloride 2.788 4.416 -1.627
C5H12 Pentane 7.989 9.579 -1.590
H2S Hydrogen sulfide 2.080 3.631 -1.550
H2S Hydrogen sulfide 2.080 3.631 -1.550
HCl Hydrogen chloride 1.007 2.515 -1.508
CH2F2 Methane, difluoro- 1.743 3.200 -1.457
PF3 Phosphorus trifluoride 2.959 4.414 -1.455
C2H2 Acetylene 2.047 3.487 -1.439
Ar Argon atom 0.241 1.664 -1.423
SiH4 Silane 3.418 4.777 -1.359
C3H6 Cyclopropane 4.298 5.640 -1.342
CH3OCH3 Dimethyl ether 3.844 5.160 -1.316
C2H4 Ethylene 2.874 4.188 -1.314
CH3CH2OH Ethanol 3.799 5.112 -1.313
CH3CH2CH2CH3 Butane 6.385 7.688 -1.303
CH2CCH2 allene 4.406 5.690 -1.284
CH3CH2CH2CH3 Butane 6.430 7.688 -1.258
C2N2 Cyanogen 3.757 5.015 -1.258
C2N2 Cyanogen 3.757 5.015 -1.258
CH3COCH3 Acetone 4.904 6.096 -1.193
NH3 Ammonia 0.963 2.103 -1.140
NH3 Ammonia 0.963 2.103 -1.140
PH3 Phosphine 3.100 4.237 -1.136
PH3 Phosphine 3.100 4.237 -1.136
CH3NHCH3 Dimethylamine 4.331 5.447 -1.116
N(CH3)3 Trimethylamine 5.966 7.076 -1.110
CH3NH2 methyl amine 2.651 3.754 -1.102
CH3NH2 methyl amine 2.651 3.754 -1.102
CF4 Carbon tetrafluoride 1.743 2.824 -1.081
C3H8 Propane 4.882 5.921 -1.040
NO2 Nitrogen dioxide 1.878 2.910 -1.032
HCOOH Formic acid 2.298 3.319 -1.021
B Boron atom 2.049 3.030 -0.981
C2H6 Ethane 3.260 4.226 -0.966
N2O Nitrous oxide 2.047 2.998 -0.951
N2O Nitrous oxide 2.047 2.998 -0.951
H2CO Formaldehyde 1.844 2.770 -0.926
HCN Hydrogen cyanide 1.684 2.593 -0.909
HCN Hydrogen cyanide 1.684 2.593 -0.909
C2H6 Ethane 3.341 4.226 -0.885
CH3CHO Acetaldehyde 3.420 4.278 -0.858
CH3OH Methyl alcohol 2.226 3.081 -0.855
CH3OH Methyl alcohol 2.226 3.081 -0.855
H2O Water 0.649 1.501 -0.852
SO2 Sulfur dioxide 3.093 3.882 -0.790
PF5 Phosphorus pentafluoride 3.161 3.948 -0.786
CH3F Methyl fluoride 1.764 2.540 -0.775
C Carbon atom 1.006 1.760 -0.754
O2 Oxygen diatomic 0.829 1.562 -0.733
CO2 Carbon dioxide 1.779 2.507 -0.729
NO Nitric oxide 1.040 1.698 -0.658
NO Nitric oxide 1.040 1.698 -0.658
CH4 Methane 1.790 2.448 -0.658
CH4 Methane 1.790 2.448 -0.658
O2 Oxygen diatomic 0.924 1.562 -0.638
O2 Oxygen diatomic 0.924 1.562 -0.638
CO Carbon monoxide 1.377 1.953 -0.576
CO Carbon monoxide 1.377 1.953 -0.576
O Oxygen atom 0.233 0.802 -0.569
N Nitrogen atom 0.567 1.100 -0.533
N2 Nitrogen diatomic 1.203 1.710 -0.507
N2 Nitrogen diatomic 1.203 1.710 -0.507
F Fluorine atom 0.093 0.557 -0.464
CO Carbon monoxide 1.581 1.953 -0.372
SiF4 Silicon tetrafluoride 2.433 2.697 -0.264
Be Beryllium atom 5.442 5.600 -0.158
Be Beryllium atom 5.442 5.600 -0.158
Na Sodium atom 24.766 24.110 0.657