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/cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 31.231 39.999 -8.769
CS2 Carbon disulfide 6.981 8.749 -1.767
PCl3 Phosphorus trichloride 8.948 10.634 -1.686
Cl2 Chlorine diatomic 3.360 4.610 -1.250
Cl2 Chlorine diatomic 3.360 4.610 -1.250
Br2 Bromine diatomic 5.184 6.431 -1.247
CCl4 Carbon tetrachloride 8.856 10.002 -1.147
BrCN Cyanogen bromide 4.713 5.824 -1.110
CH3Br methyl bromide 4.556 5.610 -1.054
PF3 Phosphorus trifluoride 3.377 4.414 -1.038
HBr hydrogen bromide 2.601 3.616 -1.015
CF2Cl2 difluorodichloromethane 5.490 6.370 -0.881
CH2F2 Methane, difluoro- 2.335 3.200 -0.865
CF3Cl Methane, chlorotrifluoro- 3.879 4.740 -0.862
CH3SCH3 Dimethyl sulfide 6.750 7.550 -0.800
H2S Hydrogen sulfide 2.842 3.631 -0.789
H2S Hydrogen sulfide 2.842 3.631 -0.789
CFCl3 Trichloromonofluoromethane 7.160 7.931 -0.771
C5H5N Pyridine 8.736 9.493 -0.757
HCl Hydrogen chloride 1.795 2.515 -0.720
C6H5F Fluorobenzene 9.482 10.200 -0.718
CH3Cl Methyl chloride 3.700 4.416 -0.716
NO2 Nitrogen dioxide 2.206 2.910 -0.704
SO2 Sulfur dioxide 3.220 3.882 -0.663
N2O Nitrous oxide 2.411 2.998 -0.587
N2O Nitrous oxide 2.411 2.998 -0.587
C2H2 Acetylene 2.907 3.487 -0.580
PF5 Phosphorus pentafluoride 3.406 3.948 -0.542
C2H4 Ethylene 3.651 4.188 -0.537
C2N2 Cyanogen 4.494 5.015 -0.521
C2N2 Cyanogen 4.494 5.015 -0.521
O2 Oxygen diatomic 1.113 1.562 -0.449
O2 Oxygen diatomic 1.113 1.562 -0.449
CF4 Carbon tetrafluoride 2.380 2.824 -0.444
C3H6 Cyclopropane 5.216 5.640 -0.424
NH3 Ammonia 1.683 2.103 -0.420
NH3 Ammonia 1.683 2.103 -0.420
H2O Water 1.084 1.501 -0.417
H2O Water 1.084 1.501 -0.417
HCN Hydrogen cyanide 2.184 2.593 -0.409
HCN Hydrogen cyanide 2.184 2.593 -0.409
NO Nitric oxide 1.294 1.698 -0.404
NO Nitric oxide 1.294 1.698 -0.404
H2CO Formaldehyde 2.386 2.770 -0.383
HCOOH Formic acid 2.974 3.319 -0.345
CH3CH2OH Ethanol 4.785 5.112 -0.327
CO2 Carbon dioxide 2.183 2.507 -0.324
CH3OCH3 Dimethyl ether 4.877 5.160 -0.283
N2 Nitrogen diatomic 1.458 1.710 -0.252
CH2CCH2 allene 5.448 5.690 -0.242
CH3NH2 methyl amine 3.514 3.754 -0.239
CH3NH2 methyl amine 3.514 3.754 -0.239
CO Carbon monoxide 1.728 1.953 -0.225
CO Carbon monoxide 1.728 1.953 -0.225
CH3F Methyl fluoride 2.318 2.540 -0.222
CH3OH Methyl alcohol 2.895 3.081 -0.186
CH3OH Methyl alcohol 2.895 3.081 -0.186
HD Deuterium hydride 0.638 0.791 -0.152
PH3 Phosphine 4.086 4.237 -0.151
PH3 Phosphine 4.086 4.237 -0.151
H2 Hydrogen diatomic 0.638 0.787 -0.149
H2 Hydrogen diatomic 0.638 0.787 -0.149
D2 Deuterium diatomic 0.638 0.783 -0.145
CH4 Methane 2.344 2.448 -0.104
CH4 Methane 2.345 2.448 -0.103
C2H6 Ethane 4.125 4.226 -0.101
SiH4 Silane 4.704 4.777 -0.074
C2H6 Ethane 4.179 4.226 -0.048
H2+ Hydrogen cation 0.437 0.469 -0.032
CH3COCH3 Acetone 6.071 6.096 -0.025
CH3CHO Acetaldehyde 4.320 4.278 0.042
CH3NHCH3 Dimethylamine 5.524 5.447 0.077
C3H8 Propane 6.046 5.921 0.125
CH3CH2CH2CH3 Butane 7.832 7.688 0.144
C5H12 Pentane 9.779 9.579 0.200
CH3CH2CH2CH3 Butane 7.908 7.688 0.220
C6H14 Hexane 11.673 11.447 0.226
C7H16 heptane 13.579 13.288 0.291
SiF4 Silicon tetrafluoride 3.021 2.697 0.324
N(CH3)3 Trimethylamine 7.537 7.076 0.461
C8H18 Octane 15.496 14.922 0.574
Be Beryllium atom 6.440 5.600 0.840
Be Beryllium atom 6.440 5.600 0.840