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 HF/6-31G*

species name calculated experimental difference
NaLi lithium sodium 34.798 39.999 -5.202
NaLi lithium sodium 34.798 39.999 -5.202
PCl3 Phosphorus trichloride 7.041 10.634 -3.593
PCl3 Phosphorus trichloride 7.041 10.634 -3.593
PCl3 Phosphorus trichloride 7.042 10.634 -3.592
CCl4 Carbon tetrachloride 6.933 10.002 -3.069
CCl4 Carbon tetrachloride 6.933 10.002 -3.069
C8H18 Octane 12.320 14.922 -2.602
C7H16 heptane 10.793 13.288 -2.495
C7H16 heptane 10.795 13.288 -2.493
C7H16 heptane 10.795 13.288 -2.493
CS2 Carbon disulfide 6.258 8.749 -2.491
CS2 Carbon disulfide 6.258 8.749 -2.491
C6H5F Fluorobenzene 7.755 10.200 -2.445
C6H5F Fluorobenzene 7.755 10.200 -2.445
C5H5N Pyridine 7.143 9.493 -2.350
C5H5N Pyridine 7.143 9.493 -2.350
C5H5N Pyridine 7.143 9.493 -2.350
CFCl3 Trichloromonofluoromethane 5.606 7.931 -2.324
CFCl3 Trichloromonofluoromethane 5.607 7.931 -2.324
CFCl3 Trichloromonofluoromethane 5.607 7.931 -2.324
C6H14 Hexane 9.275 11.447 -2.172
C6H14 Hexane 9.275 11.447 -2.172
C6H14 Hexane 9.275 11.447 -2.172
CF2Cl2 difluorodichloromethane 4.267 6.370 -2.103
CF2Cl2 difluorodichloromethane 4.267 6.370 -2.103
CF2Cl2 difluorodichloromethane 4.267 6.370 -2.103
CH3SCH3 Dimethyl sulfide 5.450 7.550 -2.100
CH3SCH3 Dimethyl sulfide 5.450 7.550 -2.100
CH3SCH3 Dimethyl sulfide 5.450 7.550 -2.100
BrCN Cyanogen bromide 3.917 5.824 -1.907
BrCN Cyanogen bromide 3.917 5.824 -1.907
Cl2 Chlorine diatomic 2.741 4.610 -1.869
Cl2 Chlorine diatomic 2.741 4.610 -1.869
Cl2 Chlorine diatomic 2.741 4.610 -1.869
C5H12 Pentane 7.766 9.579 -1.813
C5H12 Pentane 7.766 9.579 -1.813
C5H12 Pentane 7.766 9.579 -1.813
CF3Cl Methane, chlorotrifluoro- 2.974 4.740 -1.767
CF3Cl Methane, chlorotrifluoro- 2.974 4.740 -1.767
CF3Cl Methane, chlorotrifluoro- 2.974 4.740 -1.766
PF3 Phosphorus trifluoride 2.693 4.414 -1.722
PF3 Phosphorus trifluoride 2.693 4.414 -1.722
PF3 Phosphorus trifluoride 2.693 4.414 -1.722
CH3Br methyl bromide 3.895 5.610 -1.715
CH3Br methyl bromide 3.895 5.610 -1.715
SiH4 Silane 3.072 4.777 -1.706
SiH4 Silane 3.072 4.777 -1.706
Br2 Bromine diatomic 4.773 6.431 -1.658
Br2 Bromine diatomic 4.773 6.431 -1.658
Li Lithium atom 22.694 24.330 -1.636
Li Lithium atom 22.694 24.330 -1.636
H2S Hydrogen sulfide 2.132 3.631 -1.498
H2S Hydrogen sulfide 2.132 3.631 -1.498
H2S Hydrogen sulfide 2.132 3.631 -1.498
CH3OCH3 Dimethyl ether 3.662 5.160 -1.498
CH3OCH3 Dimethyl ether 3.662 5.160 -1.498
CH3OCH3 Dimethyl ether 3.662 5.160 -1.498
CH3Cl Methyl chloride 2.919 4.416 -1.496
CH3Cl Methyl chloride 2.920 4.416 -1.496
CH3CH2CH2CH3 Butane 6.232 7.688 -1.456
CH3CH2CH2CH3 Butane 6.232 7.688 -1.456
PF5 Phosphorus pentafluoride 2.516 3.948 -1.432
PF5 Phosphorus pentafluoride 2.516 3.948 -1.432
PF5 Phosphorus pentafluoride 2.516 3.948 -1.432
CH3CH2OH Ethanol 3.685 5.112 -1.428
HBr hydrogen bromide 2.188 3.616 -1.427
HBr hydrogen bromide 2.188 3.616 -1.427
CH3CH2OH Ethanol 3.685 5.112 -1.427
CH2F2 Methane, difluoro- 1.777 3.200 -1.423
CH2F2 Methane, difluoro- 1.777 3.200 -1.423
CH2F2 Methane, difluoro- 1.777 3.200 -1.423
N(CH3)3 Trimethylamine 5.653 7.076 -1.422
N(CH3)3 Trimethylamine 5.653 7.076 -1.422
N(CH3)3 Trimethylamine 5.653 7.076 -1.422
CH3CH2CH2CH3 Butane 6.269 7.688 -1.419
CH3CH2CH2CH3 Butane 6.270 7.688 -1.418
C2N2 Cyanogen 3.623 5.015 -1.392
C2N2 Cyanogen 3.623 5.015 -1.392
Cl Chlorine atom 0.812 2.180 -1.368
C2H2 Acetylene 2.121 3.487 -1.366
C2H2 Acetylene 2.121 3.487 -1.366
C3H6 Cyclopropane 4.277 5.640 -1.363
C3H6 Cyclopropane 4.277 5.640 -1.363
C3H6 Cyclopropane 4.277 5.640 -1.363
CH3COCH3 Acetone 4.738 6.096 -1.358
CH3COCH3 Acetone 4.739 6.096 -1.358
CH3COCH3 Acetone 4.739 6.096 -1.358
HCl Hydrogen chloride 1.237 2.515 -1.278
HCl Hydrogen chloride 1.237 2.515 -1.278
CH3NHCH3 Dimethylamine 4.180 5.447 -1.267
CH3NHCH3 Dimethylamine 4.180 5.447 -1.267
CH3NHCH3 Dimethylamine 4.180 5.447 -1.267
PH3 Phosphine 2.970 4.237 -1.267
PH3 Phosphine 2.970 4.237 -1.267
PH3 Phosphine 2.970 4.237 -1.267
C2H4 Ethylene 2.943 4.188 -1.244
C2H4 Ethylene 2.944 4.188 -1.244
SO2 Sulfur dioxide 2.652 3.882 -1.230
SO2 Sulfur dioxide 2.652 3.882 -1.230
SO2 Sulfur dioxide 2.652 3.882 -1.230
CH2CCH2 allene 4.503 5.690 -1.187
CH2CCH2 allene 4.503 5.690 -1.187
CH2CCH2 allene 4.503 5.690 -1.187
HCOOH Formic acid 2.166 3.319 -1.153
HCOOH Formic acid 2.166 3.319 -1.153
HCOOH Formic acid 2.166 3.319 -1.153
C3H8 Propane 4.785 5.921 -1.137
C3H8 Propane 4.785 5.921 -1.137
C3H8 Propane 4.785 5.921 -1.137
CH3NH2 methyl amine 2.669 3.754 -1.085
CH3NH2 methyl amine 2.669 3.754 -1.084
CH3NH2 methyl amine 2.669 3.754 -1.084
CH3CH2OH Ethanol 4.030 5.112 -1.082
Ar Argon atom 0.595 1.664 -1.069
Ar Argon atom 0.595 1.664 -1.069
CF4 Carbon tetrafluoride 1.797 2.824 -1.027
CF4 Carbon tetrafluoride 1.797 2.824 -1.027
B Boron atom 2.022 3.030 -1.008
N2O Nitrous oxide 2.016 2.998 -0.981
N2O Nitrous oxide 2.016 2.998 -0.981
C2H6 Ethane 3.250 4.226 -0.976
NO2 Nitrogen dioxide 1.940 2.910 -0.970
NO2 Nitrogen dioxide 1.940 2.910 -0.970
NO2 Nitrogen dioxide 1.940 2.910 -0.970
CH3CHO Acetaldehyde 3.314 4.278 -0.964
CH3CHO Acetaldehyde 3.314 4.278 -0.964
CH3CHO Acetaldehyde 3.314 4.278 -0.964
NH3 Ammonia 1.146 2.103 -0.957
NH3 Ammonia 1.146 2.103 -0.957
NH3 Ammonia 1.146 2.103 -0.957
H2CO Formaldehyde 1.829 2.770 -0.940
H2CO Formaldehyde 1.829 2.770 -0.940
H2CO Formaldehyde 1.829 2.770 -0.940
H2CO Formaldehyde 1.830 2.770 -0.940
H2CO Formaldehyde 1.830 2.770 -0.940
C2H6 Ethane 3.308 4.226 -0.918
C2H6 Ethane 3.309 4.226 -0.918
C2H6 Ethane 3.309 4.226 -0.918
CH3OH Methyl alcohol 2.181 3.081 -0.900
CH3OH Methyl alcohol 2.181 3.081 -0.900
CH3OH Methyl alcohol 2.181 3.081 -0.900
CH3OH Methyl alcohol 2.181 3.081 -0.900
HCN Hydrogen cyanide 1.702 2.593 -0.892
CO2 Carbon dioxide 1.708 2.507 -0.799
CO2 Carbon dioxide 1.708 2.507 -0.799
H2O Water 0.704 1.501 -0.797
H2O Water 0.705 1.501 -0.796
H2O Water 0.705 1.501 -0.796
B Boron atom 2.250 3.030 -0.780
CH3F Methyl fluoride 1.791 2.540 -0.749
CH3F Methyl fluoride 1.791 2.540 -0.749
CH3F Methyl fluoride 1.791 2.540 -0.749
C Carbon atom 1.024 1.760 -0.736
CH4 Methane 1.800 2.448 -0.648
CH4 Methane 1.800 2.448 -0.648
C Carbon atom 1.120 1.760 -0.640
CO Carbon monoxide 1.315 1.953 -0.638
SiF4 Silicon tetrafluoride 2.101 2.697 -0.596
SiF4 Silicon tetrafluoride 2.101 2.697 -0.596
CO Carbon monoxide 1.358 1.953 -0.595
CO Carbon monoxide 1.358 1.953 -0.595
NO Nitric oxide 1.111 1.698 -0.587
O2 Oxygen diatomic 0.982 1.562 -0.579
O2 Oxygen diatomic 0.982 1.562 -0.579
O Oxygen atom 0.269 0.802 -0.533
N2 Nitrogen diatomic 1.239 1.710 -0.471
O2 Oxygen diatomic 1.112 1.562 -0.450
O2 Oxygen diatomic 1.112 1.562 -0.450
O Oxygen atom 0.355 0.802 -0.447
F Fluorine atom 0.135 0.557 -0.422
CO Carbon monoxide 1.553 1.953 -0.400
F Fluorine atom 0.245 0.557 -0.312
Ne Neon atom 0.180 0.381 -0.201
N Nitrogen atom 1.013 1.100 -0.087
N Nitrogen atom 1.056 1.100 -0.044
Be Beryllium atom 5.594 5.600 -0.006
Be Beryllium atom 5.595 5.600 -0.005
Na Sodium atom 27.615 24.110 3.505