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 B3PW91/STO-3G

species name calculated experimental difference
NaLi lithium sodium 9.470 39.999 -30.529
C8H18 Octane 6.648 14.922 -8.274
C6H14 Hexane 4.943 11.447 -6.504
PCl3 Phosphorus trichloride 4.210 10.634 -6.423
CCl4 Carbon tetrachloride 3.859 10.002 -6.144
CS2 Carbon disulfide 2.800 8.749 -5.949
C5H12 Pentane 4.097 9.579 -5.482
CH3SCH3 Dimethyl sulfide 2.665 7.550 -4.885
C5H5N Pyridine 4.640 9.493 -4.853
CFCl3 Trichloromonofluoromethane 3.230 7.931 -4.700
CH3CH2CH2CH3 Butane 3.238 7.688 -4.450
CH3CH2CH2CH3 Butane 3.259 7.688 -4.429
N(CH3)3 Trimethylamine 3.138 7.076 -3.937
CF2Cl2 difluorodichloromethane 2.552 6.370 -3.819
C3H8 Propane 2.432 5.921 -3.490
CH3COCH3 Acetone 2.661 6.096 -3.435
Cl2 Chlorine diatomic 1.212 4.610 -3.398
C3H6 Cyclopropane 2.248 5.640 -3.392
SiH4 Silane 1.465 4.777 -3.312
CH3NHCH3 Dimethylamine 2.303 5.447 -3.144
CH3OCH3 Dimethyl ether 2.082 5.160 -3.077
CH3Cl Methyl chloride 1.341 4.416 -3.075
CH2CCH2 allene 2.622 5.690 -3.068
CH3CH2OH Ethanol 2.058 5.112 -3.054
CF3Cl Methane, chlorotrifluoro- 1.862 4.740 -2.878
PH3 Phosphine 1.365 4.237 -2.871
PH3 Phosphine 1.365 4.237 -2.871
PF3 Phosphorus trifluoride 1.641 4.414 -2.773
H2S Hydrogen sulfide 0.862 3.631 -2.768
H2S Hydrogen sulfide 0.862 3.631 -2.768
C2N2 Cyanogen 2.251 5.015 -2.764
C2N2 Cyanogen 2.251 5.015 -2.764
C2H4 Ethylene 1.550 4.188 -2.638
C2H6 Ethane 1.606 4.226 -2.621
C2H6 Ethane 1.624 4.226 -2.602
CH3CHO Acetaldehyde 1.819 4.278 -2.459
C2H2 Acetylene 1.096 3.487 -2.391
SO2 Sulfur dioxide 1.586 3.882 -2.297
CH3NH2 methyl amine 1.471 3.754 -2.282
CH3NH2 methyl amine 1.471 3.754 -2.282
CH2F2 Methane, difluoro- 1.068 3.200 -2.132
HCOOH Formic acid 1.399 3.319 -1.920
CH3OH Methyl alcohol 1.234 3.081 -1.847
CH3OH Methyl alcohol 1.234 3.081 -1.847
PF5 Phosphorus pentafluoride 2.123 3.948 -1.825
H2CO Formaldehyde 0.957 2.770 -1.813
NO2 Nitrogen dioxide 1.164 2.910 -1.747
N2O Nitrous oxide 1.252 2.998 -1.745
N2O Nitrous oxide 1.252 2.998 -1.745
HCN Hydrogen cyanide 0.903 2.593 -1.690
HCN Hydrogen cyanide 0.903 2.593 -1.690
CF4 Carbon tetrafluoride 1.187 2.824 -1.637
CH4 Methane 0.823 2.448 -1.625
CH4 Methane 0.823 2.448 -1.625
CH3F Methyl fluoride 0.955 2.540 -1.585
CO2 Carbon dioxide 1.038 2.507 -1.469
NH3 Ammonia 0.660 2.103 -1.443
NH3 Ammonia 0.660 2.103 -1.443
CO Carbon monoxide 0.693 1.953 -1.260
CO Carbon monoxide 0.693 1.953 -1.260
NO Nitric oxide 0.551 1.698 -1.147
NO Nitric oxide 0.551 1.698 -1.147
O2 Oxygen diatomic 0.431 1.562 -1.131
SiF4 Silicon tetrafluoride 1.576 2.697 -1.121
H2O Water 0.422 1.501 -1.079
N2 Nitrogen diatomic 0.633 1.710 -1.077
N2 Nitrogen diatomic 0.633 1.710 -1.077
CO Carbon monoxide 0.962 1.953 -0.991