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 B3LYP/STO-3G

species name calculated experimental difference
NaLi lithium sodium 9.291 39.999 -30.709
C8H18 Octane 6.797 14.922 -8.125
C7H16 heptane 5.921 13.288 -7.366
C6H14 Hexane 5.050 11.447 -6.397
PCl3 Phosphorus trichloride 4.285 10.634 -6.349
CCl4 Carbon tetrachloride 3.962 10.002 -6.041
CS2 Carbon disulfide 2.815 8.749 -5.934
C5H12 Pentane 4.183 9.579 -5.396
C6H5F Fluorobenzene 5.323 10.200 -4.877
CH3SCH3 Dimethyl sulfide 2.722 7.550 -4.828
Br2 Bromine diatomic 1.644 6.431 -4.787
C5H5N Pyridine 4.710 9.493 -4.783
CFCl3 Trichloromonofluoromethane 3.315 7.931 -4.616
CH3CH2CH2CH3 Butane 3.302 7.688 -4.386
CH3CH2CH2CH3 Butane 3.324 7.688 -4.363
CH3Br methyl bromide 1.525 5.610 -4.085
BrCN Cyanogen bromide 1.801 5.824 -4.023
N(CH3)3 Trimethylamine 3.207 7.076 -3.869
CF2Cl2 difluorodichloromethane 2.613 6.370 -3.758
C3H8 Propane 2.479 5.921 -3.443
CH3COCH3 Acetone 2.706 6.096 -3.390
Cl2 Chlorine diatomic 1.236 4.610 -3.374
C3H6 Cyclopropane 2.292 5.640 -3.348
SiH4 Silane 1.465 4.777 -3.312
CH3NHCH3 Dimethylamine 2.352 5.447 -3.096
HBr hydrogen bromide 0.540 3.616 -3.075
CH3Cl Methyl chloride 1.373 4.416 -3.043
CH3OCH3 Dimethyl ether 2.123 5.160 -3.036
CH2CCH2 allene 2.659 5.690 -3.031
CH3CH2OH Ethanol 2.099 5.112 -3.013
PH3 Phosphine 1.375 4.237 -2.861
PH3 Phosphine 1.375 4.237 -2.861
CF3Cl Methane, chlorotrifluoro- 1.899 4.740 -2.841
PF3 Phosphorus trifluoride 1.645 4.414 -2.769
H2S Hydrogen sulfide 0.873 3.631 -2.758
H2S Hydrogen sulfide 0.873 3.631 -2.758
C2N2 Cyanogen 2.261 5.015 -2.754
C2N2 Cyanogen 2.261 5.015 -2.754
C2H4 Ethylene 1.574 4.188 -2.614
C2H6 Ethane 1.636 4.226 -2.590
C2H6 Ethane 1.653 4.226 -2.573
CH3CHO Acetaldehyde 1.844 4.278 -2.434
C2H2 Acetylene 1.105 3.487 -2.382
SO2 Sulfur dioxide 1.598 3.882 -2.284
CH3NH2 methyl amine 1.500 3.754 -2.253
CH3NH2 methyl amine 1.501 3.754 -2.253
CH2F2 Methane, difluoro- 1.083 3.200 -2.117
HCOOH Formic acid 1.417 3.319 -1.902
CH3OH Methyl alcohol 1.257 3.081 -1.824
CH3OH Methyl alcohol 1.257 3.081 -1.824
PF5 Phosphorus pentafluoride 2.133 3.948 -1.814
H2CO Formaldehyde 0.967 2.770 -1.803
H2CO Formaldehyde 0.967 2.770 -1.803
N2O Nitrous oxide 1.264 2.998 -1.734
N2O Nitrous oxide 1.264 2.998 -1.734
NO2 Nitrogen dioxide 1.179 2.910 -1.731
HCN Hydrogen cyanide 0.909 2.593 -1.684
HCN Hydrogen cyanide 0.909 2.593 -1.684
CF4 Carbon tetrafluoride 1.203 2.824 -1.622
CH4 Methane 0.836 2.448 -1.612
CH4 Methane 0.837 2.448 -1.612
CH3F Methyl fluoride 0.969 2.540 -1.571
CO2 Carbon dioxide 1.045 2.507 -1.462
NH3 Ammonia 0.671 2.103 -1.431
NH3 Ammonia 0.671 2.103 -1.431
CO Carbon monoxide 0.695 1.953 -1.258
CO Carbon monoxide 0.695 1.953 -1.258
NO Nitric oxide 0.554 1.698 -1.144
NO Nitric oxide 0.554 1.698 -1.144
O2 Oxygen diatomic 0.435 1.562 -1.127
SiF4 Silicon tetrafluoride 1.577 2.697 -1.120
N2 Nitrogen diatomic 0.636 1.710 -1.074
N2 Nitrogen diatomic 0.636 1.710 -1.074
H2O Water 0.431 1.501 -1.070
CO Carbon monoxide 1.017 1.953 -0.937