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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 BLYP/aug-cc-pVDZ

species name calculated experimental difference
Li Lithium atom 20.918 24.330 -3.412
Na Sodium atom 21.100 24.110 -3.009
CS2 Carbon disulfide 8.298 8.749 -0.451
CH2F2 Methane, difluoro- 2.829 3.200 -0.371
HBr hydrogen bromide 3.428 3.616 -0.188
PF3 Phosphorus trifluoride 4.252 4.414 -0.163
BrCN Cyanogen bromide 5.669 5.824 -0.154
Ar Argon atom 1.522 1.664 -0.142
Cl Chlorine atom 2.041 2.180 -0.139
O Oxygen atom 0.708 0.802 -0.094
F Fluorine atom 0.468 0.557 -0.089
Cl2 Chlorine diatomic 4.534 4.610 -0.076
Cl2 Chlorine diatomic 4.534 4.610 -0.076
NO2 Nitrogen dioxide 2.840 2.910 -0.070
Ne Neon atom 0.318 0.381 -0.063
CH3Br methyl bromide 5.564 5.610 -0.046
N2O Nitrous oxide 2.975 2.998 -0.023
N2O Nitrous oxide 2.975 2.998 -0.023
O2 Oxygen diatomic 1.542 1.562 -0.020
O2 Oxygen diatomic 1.542 1.562 -0.020
N Nitrogen atom 1.086 1.100 -0.014
HCl Hydrogen chloride 2.513 2.515 -0.001
H2O Water 1.513 1.501 0.012
HCN Hydrogen cyanide 2.615 2.593 0.022
HCN Hydrogen cyanide 2.615 2.593 0.022
H2CO Formaldehyde 2.800 2.770 0.030
NO Nitric oxide 1.731 1.698 0.032
NO Nitric oxide 1.731 1.698 0.032
H Hydrogen atom 0.708 0.667 0.042
H2S Hydrogen sulfide 3.676 3.631 0.045
H2S Hydrogen sulfide 3.676 3.631 0.045
HD Deuterium hydride 0.838 0.791 0.047
H2 Hydrogen diatomic 0.838 0.787 0.050
H2 Hydrogen diatomic 0.838 0.787 0.050
D2 Deuterium diatomic 0.838 0.783 0.055
CO Carbon monoxide 2.011 1.953 0.058
CO Carbon monoxide 2.011 1.953 0.058
C Carbon atom 1.820 1.760 0.060
C2H2 Acetylene 3.576 3.487 0.089
CH3Cl Methyl chloride 4.517 4.416 0.101
C3H6 Cyclopropane 5.747 5.640 0.107
N2 Nitrogen diatomic 1.824 1.710 0.114
N2 Nitrogen diatomic 1.824 1.710 0.114
CO2 Carbon dioxide 2.623 2.507 0.116
C2H4 Ethylene 4.315 4.188 0.127
CH3F Methyl fluoride 2.693 2.540 0.153
NH3 Ammonia 2.259 2.103 0.156
NH3 Ammonia 2.259 2.103 0.156
C2N2 Cyanogen 5.198 5.015 0.183
C2N2 Cyanogen 5.198 5.015 0.183
CH4 Methane 2.648 2.448 0.200
CH4 Methane 2.648 2.448 0.200
CF3Cl Methane, chlorotrifluoro- 4.951 4.740 0.211
SiH4 Silane 5.007 4.777 0.229
SO2 Sulfur dioxide 4.115 3.882 0.233
CF4 Carbon tetrafluoride 3.064 2.824 0.240
CH3CH2OH Ethanol 5.366 5.112 0.253
CH3SCH3 Dimethyl sulfide 7.803 7.550 0.253
HCOOH Formic acid 3.589 3.319 0.269
B Boron atom 3.306 3.030 0.276
CH3OCH3 Dimethyl ether 5.455 5.160 0.295
CH3OH Methyl alcohol 3.395 3.081 0.314
C2H6 Ethane 4.542 4.226 0.315
CH3NH2 methyl amine 4.131 3.754 0.377
CH3NH2 methyl amine 4.131 3.754 0.377
PCl3 Phosphorus trichloride 11.047 10.634 0.413
C5H5N Pyridine 9.965 9.493 0.472
PH3 Phosphine 4.721 4.237 0.485
PH3 Phosphine 4.721 4.237 0.485
PF5 Phosphorus pentafluoride 4.465 3.948 0.517
CF2Cl2 difluorodichloromethane 6.935 6.370 0.565
C3H8 Propane 6.494 5.921 0.572
C6H5F Fluorobenzene 10.819 10.200 0.619
CH3CHO Acetaldehyde 4.902 4.278 0.624
CH2CCH2 allene 6.372 5.690 0.682
CH3COCH3 Acetone 6.790 6.096 0.694
Be Beryllium atom 6.322 5.600 0.722
Be Beryllium atom 6.322 5.600 0.722
CH3NHCH3 Dimethylamine 6.196 5.447 0.749
CH3CH2CH2CH3 Butane 8.457 7.688 0.769
C5H12 Pentane 10.434 9.579 0.855
CCl4 Carbon tetrachloride 10.958 10.002 0.956
C6H14 Hexane 12.435 11.447 0.987
CFCl3 Trichloromonofluoromethane 8.949 7.931 1.018
SiF4 Silicon tetrafluoride 3.840 2.697 1.143
N(CH3)3 Trimethylamine 8.374 7.076 1.298