National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for MP2/Sadlej_pVTZ

species name calculated experimental difference
NaLi lithium sodium 35.883 39.999 -4.116
NaLi lithium sodium 35.883 39.999 -4.116
NO2 Nitrogen dioxide 1.953 2.910 -0.957
NO2 Nitrogen dioxide 1.953 2.910 -0.957
NO Nitric oxide 1.467 1.698 -0.231
NO Nitric oxide 1.467 1.698 -0.231
CH2Cl2 Methylene chloride 6.438 6.659 -0.221
O2 Oxygen diatomic 1.365 1.562 -0.197
O2 Oxygen diatomic 1.365 1.562 -0.197
C3H6 Cyclopropane 5.501 5.640 -0.139
C3H6 Cyclopropane 5.501 5.640 -0.139
CH3SCH3 Dimethyl sulfide 7.424 7.550 -0.126
CH3SCH3 Dimethyl sulfide 7.424 7.550 -0.126
CH3OCH3 Dimethyl ether 5.038 5.160 -0.122
CH3OCH3 Dimethyl ether 5.038 5.160 -0.122
CH2F2 Methane, difluoro- 2.644 2.761 -0.117
CH2F2 Methane, difluoro- 2.645 2.761 -0.116
CH2F2 Methane, difluoro- 2.645 2.761 -0.116
H2CO Formaldehyde 2.668 2.770 -0.102
H2CO Formaldehyde 2.668 2.770 -0.102
CH3CH2OH Ethanol 5.012 5.112 -0.101
CH3CH2OH Ethanol 5.012 5.112 -0.101
C Carbon atom 1.664 1.760 -0.096
C Carbon atom 1.664 1.760 -0.096
C5H12 Pentane 9.787 9.879 -0.093
C5H12 Pentane 9.787 9.879 -0.093
CH3CH2CH2CH3 Butane 7.948 8.020 -0.071
CH3CH2CH2CH3 Butane 7.948 8.020 -0.071
C2H4 Ethylene 4.140 4.188 -0.048
C2H4 Ethylene 4.140 4.188 -0.048
H2O Water 1.471 1.501 -0.030
H2O Water 1.471 1.501 -0.030
O Oxygen atom 0.773 0.802 -0.029
O Oxygen atom 0.773 0.802 -0.029
CHF3 Methane, trifluoro- 2.776 2.801 -0.025
CH3OH Methyl alcohol 3.188 3.210 -0.022
CH3OH Methyl alcohol 3.188 3.210 -0.022
C2H2 Acetylene 3.466 3.487 -0.020
C2H2 Acetylene 3.466 3.487 -0.020
Cl Chlorine atom 2.165 2.180 -0.015
Cl Chlorine atom 2.165 2.180 -0.015
S Sulfur atom 2.887 2.900 -0.013
S Sulfur atom 2.887 2.900 -0.013
F Fluorine atom 0.550 0.557 -0.007
F Fluorine atom 0.550 0.557 -0.007
H2 Hydrogen diatomic 0.789 0.787 0.001
H2 Hydrogen diatomic 0.789 0.787 0.001
CH3F Methyl fluoride 2.541 2.540 0.001
CH3F Methyl fluoride 2.541 2.540 0.001
CH3F Methyl fluoride 2.542 2.540 0.003
CH3Cl Methyl chloride 4.422 4.416 0.007
CH3Cl Methyl chloride 4.422 4.416 0.007
Cl2 Chlorine diatomic 4.623 4.610 0.013
Cl2 Chlorine diatomic 4.623 4.610 0.013
C6H14 Hexane 11.644 11.630 0.014
C6H14 Hexane 11.644 11.630 0.014
CO Carbon monoxide 1.975 1.953 0.022
CO Carbon monoxide 1.975 1.953 0.022
P Phosphorus atom 3.660 3.630 0.030
N2 Nitrogen diatomic 1.749 1.710 0.039
N2 Nitrogen diatomic 1.749 1.710 0.039
CH3COCH3 Acetone 6.312 6.270 0.042
CH3COCH3 Acetone 6.312 6.270 0.042
CF3Cl Methane, chlorotrifluoro- 4.697 4.650 0.047
CF3Cl Methane, chlorotrifluoro- 4.699 4.650 0.049
CF3Cl Methane, chlorotrifluoro- 4.699 4.650 0.049
CF4 Carbon tetrafluoride 2.878 2.824 0.054
CF4 Carbon tetrafluoride 2.878 2.824 0.054
N2O Nitrous oxide 3.056 2.998 0.058
N2O Nitrous oxide 3.056 2.998 0.058
F2 Fluorine diatomic 1.222 1.160 0.061
F2 Fluorine diatomic 1.222 1.160 0.061
NH3 Ammonia 2.164 2.103 0.062
NH3 Ammonia 2.164 2.103 0.062
CH4 Methane 2.514 2.448 0.066
CH4 Methane 2.514 2.448 0.066
C2H6 Ethane 4.302 4.226 0.076
C2H6 Ethane 4.302 4.226 0.076
Li Lithium atom 24.410 24.330 0.080
HCl Hydrogen chloride 2.595 2.515 0.081
HCl Hydrogen chloride 2.595 2.515 0.081
HCl Hydrogen chloride 2.595 2.515 0.081
H2S Hydrogen sulfide 3.712 3.631 0.082
H2S Hydrogen sulfide 3.712 3.631 0.082
HCOOH Formic acid 3.411 3.319 0.091
HCOOH Formic acid 3.411 3.319 0.091
Li Lithium atom 24.464 24.330 0.134
CH3NH2 methyl amine 3.889 3.754 0.135
CH3NH2 methyl amine 3.889 3.754 0.135
C5H5N Pyridine 9.660 9.493 0.166
C5H5N Pyridine 9.660 9.493 0.166
C3H8 Propane 6.118 5.921 0.197
C3H8 Propane 6.118 5.921 0.197
CO2 Carbon dioxide 2.720 2.507 0.213
CO2 Carbon dioxide 2.720 2.507 0.213
CF2Cl2 difluorodichloromethane 6.602 6.370 0.231
CF2Cl2 difluorodichloromethane 6.602 6.370 0.231
CF2Cl2 difluorodichloromethane 6.603 6.370 0.232
SO2 Sulfur dioxide 4.134 3.882 0.252
SO2 Sulfur dioxide 4.134 3.882 0.252
C6H5F Fluorobenzene 10.469 10.200 0.269
C6H5F Fluorobenzene 10.469 10.200 0.269
CH3CHO Acetaldehyde 4.550 4.278 0.272
CH3CHO Acetaldehyde 4.550 4.278 0.272
CFCl3 Trichloromonofluoromethane 8.524 8.249 0.275
CFCl3 Trichloromonofluoromethane 8.524 8.249 0.275
CH3NHCH3 Dimethylamine 5.737 5.447 0.290
CH3NHCH3 Dimethylamine 5.737 5.447 0.290
CH2CCH2 allene 6.082 5.690 0.392
CH2CCH2 allene 6.082 5.690 0.392
CCl4 Carbon tetrachloride 10.434 10.002 0.431
CCl4 Carbon tetrachloride 10.434 10.002 0.431
Be Beryllium atom 6.153 5.600 0.553
Be Beryllium atom 6.153 5.600 0.553
N(CH3)3 Trimethylamine 7.658 7.076 0.582
N(CH3)3 Trimethylamine 7.658 7.076 0.582
Mg Magnesium atom 11.400 10.600 0.800
Mg Magnesium atom 11.400 10.600 0.800
K Potassium atom 60.860 43.400 17.460
K Potassium atom 66.647 43.400 23.247