National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for mPW1PW91/STO-3G

species name calculated experimental difference
NaLi lithium sodium 9.400 39.999 -30.599
C8H18 Octane 6.589 14.922 -8.333
C7H16 heptane 5.744 13.288 -7.544
C6H14 Hexane 4.902 11.447 -6.545
PCl3 Phosphorus trichloride 4.153 10.634 -6.481
CCl4 Carbon tetrachloride 3.790 10.002 -6.212
CS2 Carbon disulfide 2.792 8.749 -5.957
C5H12 Pentane 4.065 9.579 -5.514
C6H5F Fluorobenzene 5.196 10.200 -5.004
CH3SCH3 Dimethyl sulfide 2.644 7.550 -4.906
C5H5N Pyridine 4.602 9.493 -4.891
CFCl3 Trichloromonofluoromethane 3.173 7.931 -4.758
CH3CH2CH2CH3 Butane 3.215 7.688 -4.473
CH3CH2CH2CH3 Butane 3.235 7.688 -4.452
N(CH3)3 Trimethylamine 3.108 7.076 -3.968
CF2Cl2 difluorodichloromethane 2.506 6.370 -3.864
C3H8 Propane 2.416 5.921 -3.505
CH3COCH3 Acetone 2.637 6.096 -3.459
C3H6 Cyclopropane 2.235 5.640 -3.405
Cl2 Chlorine diatomic 1.209 4.610 -3.401
SiH4 Silane 1.459 4.777 -3.318
CH3NHCH3 Dimethylamine 2.282 5.447 -3.166
CH3OCH3 Dimethyl ether 2.063 5.160 -3.097
CH3Cl Methyl chloride 1.332 4.416 -3.084
CH2CCH2 allene 2.612 5.690 -3.078
CH3CH2OH Ethanol 2.041 5.112 -3.072
CF3Cl Methane, chlorotrifluoro- 1.826 4.740 -2.915
PH3 Phosphine 1.358 4.237 -2.878
PH3 Phosphine 1.358 4.237 -2.878
CH3Br methyl bromide 2.797 5.610 -2.813
PF3 Phosphorus trifluoride 1.621 4.414 -2.793
C2N2 Cyanogen 2.225 5.015 -2.789
C2N2 Cyanogen 2.225 5.015 -2.789
H2S Hydrogen sulfide 0.859 3.631 -2.772
H2S Hydrogen sulfide 0.859 3.631 -2.772
BrCN Cyanogen bromide 3.078 5.824 -2.745
C2H4 Ethylene 1.545 4.188 -2.643
C2H6 Ethane 1.597 4.226 -2.630
C2H6 Ethane 1.615 4.226 -2.611
Br2 Bromine diatomic 3.938 6.431 -2.493
CH3CHO Acetaldehyde 1.804 4.278 -2.474
C2H2 Acetylene 1.091 3.487 -2.396
SO2 Sulfur dioxide 1.585 3.882 -2.297
CH3NH2 methyl amine 1.458 3.754 -2.295
CH3NH2 methyl amine 1.458 3.754 -2.295
CH2F2 Methane, difluoro- 1.055 3.200 -2.145
HCOOH Formic acid 1.384 3.319 -1.935
PF5 Phosphorus pentafluoride 2.075 3.948 -1.872
CH3OH Methyl alcohol 1.223 3.081 -1.858
CH3OH Methyl alcohol 1.223 3.081 -1.858
H2CO Formaldehyde 0.951 2.770 -1.818
N2O Nitrous oxide 1.246 2.998 -1.751
N2O Nitrous oxide 1.246 2.998 -1.751
NO2 Nitrogen dioxide 1.171 2.910 -1.739
HBr hydrogen bromide 1.891 3.616 -1.725
HCN Hydrogen cyanide 0.899 2.593 -1.695
HCN Hydrogen cyanide 0.899 2.593 -1.695
CF4 Carbon tetrafluoride 1.165 2.824 -1.659
CH4 Methane 0.820 2.448 -1.628
CH4 Methane 0.820 2.448 -1.628
CH3F Methyl fluoride 0.947 2.540 -1.593
CO2 Carbon dioxide 1.032 2.507 -1.476
NH3 Ammonia 0.653 2.103 -1.450
NH3 Ammonia 0.653 2.103 -1.450
CO Carbon monoxide 0.691 1.953 -1.262
CO Carbon monoxide 0.691 1.953 -1.262
SiF4 Silicon tetrafluoride 1.544 2.697 -1.153
NO Nitric oxide 0.549 1.698 -1.149
NO Nitric oxide 0.549 1.698 -1.149
O2 Oxygen diatomic 0.429 1.562 -1.133
H2O Water 0.419 1.501 -1.082
N2 Nitrogen diatomic 0.631 1.710 -1.079
N2 Nitrogen diatomic 0.631 1.710 -1.079
CO Carbon monoxide 0.941 1.953 -1.012