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 LSDA/6-31G(2df,p)

species name calculated experimental difference
NaLi lithium sodium 30.561 39.999 -9.439
CS2 Carbon disulfide 6.784 8.749 -1.964
PCl3 Phosphorus trichloride 8.726 10.634 -1.908
C5H5N Pyridine 7.962 9.493 -1.532
C6H5F Fluorobenzene 8.735 10.200 -1.465
CH3SCH3 Dimethyl sulfide 6.120 7.550 -1.430
CCl4 Carbon tetrachloride 8.632 10.002 -1.370
Cl2 Chlorine diatomic 3.386 4.610 -1.224
Cl2 Chlorine diatomic 3.386 4.610 -1.224
C7H16 heptane 12.108 13.288 -1.179
C8H18 Octane 13.844 14.922 -1.078
C6H14 Hexane 10.383 11.447 -1.065
BrCN Cyanogen bromide 4.766 5.824 -1.057
C2H2 Acetylene 2.444 3.487 -1.043
PF3 Phosphorus trifluoride 3.380 4.414 -1.035
CH3Br methyl bromide 4.602 5.610 -1.008
H2S Hydrogen sulfide 2.635 3.631 -0.996
H2S Hydrogen sulfide 2.635 3.631 -0.996
C3H6 Cyclopropane 4.647 5.640 -0.993
C2H4 Ethylene 3.213 4.188 -0.974
CH3Cl Methyl chloride 3.445 4.416 -0.970
CH2F2 Methane, difluoro- 2.265 3.200 -0.935
CF2Cl2 difluorodichloromethane 5.452 6.370 -0.919
C5H12 Pentane 8.669 9.579 -0.910
CFCl3 Trichloromonofluoromethane 7.055 7.931 -0.876
CF3Cl Methane, chlorotrifluoro- 3.882 4.740 -0.858
CH3CH2OH Ethanol 4.267 5.112 -0.845
CH3OCH3 Dimethyl ether 4.322 5.160 -0.838
C2N2 Cyanogen 4.192 5.015 -0.823
C2N2 Cyanogen 4.192 5.015 -0.823
SiH4 Silane 3.969 4.777 -0.809
CH2CCH2 allene 4.891 5.690 -0.799
HCl Hydrogen chloride 1.733 2.515 -0.781
SO2 Sulfur dioxide 3.110 3.882 -0.773
CH3CH2CH2CH3 Butane 6.924 7.688 -0.763
NO2 Nitrogen dioxide 2.167 2.910 -0.743
Br2 Bromine diatomic 5.708 6.431 -0.723
CH3CH2CH2CH3 Butane 6.975 7.688 -0.713
PH3 Phosphine 3.529 4.237 -0.708
PH3 Phosphine 3.529 4.237 -0.708
NH3 Ammonia 1.427 2.103 -0.675
NH3 Ammonia 1.427 2.103 -0.675
CH3COCH3 Acetone 5.423 6.096 -0.673
CH3NH2 methyl amine 3.090 3.754 -0.664
CH3NH2 methyl amine 3.090 3.754 -0.664
HBr hydrogen bromide 2.963 3.616 -0.652
C2H6 Ethane 3.581 4.226 -0.645
N2O Nitrous oxide 2.353 2.998 -0.644
N2O Nitrous oxide 2.353 2.998 -0.644
HCN Hydrogen cyanide 1.952 2.593 -0.641
HCN Hydrogen cyanide 1.952 2.593 -0.641
C3H8 Propane 5.298 5.921 -0.624
CH3NHCH3 Dimethylamine 4.841 5.447 -0.606
HCOOH Formic acid 2.720 3.319 -0.599
H2CO Formaldehyde 2.174 2.770 -0.595
C2H6 Ethane 3.641 4.226 -0.585
H2O Water 0.952 1.501 -0.549
H2O Water 0.952 1.501 -0.549
PF5 Phosphorus pentafluoride 3.425 3.948 -0.523
N(CH3)3 Trimethylamine 6.564 7.076 -0.512
CH3OH Methyl alcohol 2.596 3.081 -0.485
CH3OH Methyl alcohol 2.597 3.081 -0.484
CH4 Methane 2.010 2.448 -0.438
CH4 Methane 2.011 2.448 -0.437
CH3CHO Acetaldehyde 3.853 4.278 -0.425
CO2 Carbon dioxide 2.091 2.507 -0.416
NO Nitric oxide 1.282 1.698 -0.416
NO Nitric oxide 1.282 1.698 -0.416
CF4 Carbon tetrafluoride 2.409 2.824 -0.415
HD Deuterium hydride 0.396 0.791 -0.395
O2 Oxygen diatomic 1.168 1.562 -0.394
O2 Oxygen diatomic 1.168 1.562 -0.394
H2 Hydrogen diatomic 0.396 0.787 -0.391
H2 Hydrogen diatomic 0.396 0.787 -0.391
D2 Deuterium diatomic 0.396 0.783 -0.387
CH3F Methyl fluoride 2.154 2.540 -0.386
CO Carbon monoxide 1.568 1.953 -0.386
CO Carbon monoxide 1.568 1.953 -0.386
N2 Nitrogen diatomic 1.411 1.710 -0.300
Be Beryllium atom 5.361 5.600 -0.239
Be Beryllium atom 5.361 5.600 -0.239
H2+ Hydrogen cation 0.341 0.469 -0.129
SiF4 Silicon tetrafluoride 3.017 2.697 0.320