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 HF/cc-pCVTZ

species name calculated experimental difference
ClF3 Chlorine trifluoride 2.920 7.483 -4.564
ClF3 Chlorine trifluoride 3.566 7.483 -3.917
SiH3Cl chlorosilane 5.273 9.113 -3.840
BeH2 beryllium dihydride 2.609 4.340 -1.732
BeH2 beryllium dihydride 2.609 4.340 -1.732
CS2 Carbon disulfide 7.033 8.749 -1.716
CF2Cl2 difluorodichloromethane 5.040 6.370 -1.330
Cl2 Chlorine diatomic 3.403 4.610 -1.207
CF3Cl Methane, chlorotrifluoro- 3.477 4.650 -1.174
CH3CH2SH ethanethiol 6.208 7.380 -1.171
SO3 Sulfur trioxide 3.127 4.297 -1.170
Si2H6 disilane 8.246 9.410 -1.164
CH3CH2SH ethanethiol 6.237 7.380 -1.142
SO2 Sulfur dioxide 2.866 3.882 -1.017
H2S Hydrogen sulfide 2.707 3.631 -0.923
H2S Hydrogen sulfide 2.707 3.631 -0.923
H2S Hydrogen sulfide 2.707 3.631 -0.923
PF5 Phosphorus pentafluoride 2.753 3.650 -0.897
CH3Cl Methyl chloride 3.529 4.416 -0.887
C2H4O Ethylene oxide 3.612 4.431 -0.818
CHF3 Methane, trifluoro- 2.020 2.801 -0.781
HCl Hydrogen chloride 1.744 2.515 -0.770
N2O Nitrous oxide 2.238 2.998 -0.760
CH2F2 Methane, difluoro- 2.021 2.761 -0.740
CH3SH Methanethiol 4.494 5.186 -0.693
BF3 Borane, trifluoro- 1.735 2.420 -0.684
BF3 Borane, trifluoro- 1.735 2.420 -0.684
SiH4 Silane 4.102 4.777 -0.675
SiH4 Silane 4.102 4.777 -0.675
C2H4 Ethylene 3.531 4.188 -0.657
H2CO Formaldehyde 2.121 2.770 -0.648
CO2 Carbon dioxide 1.948 2.507 -0.559
H2O Water 0.956 1.501 -0.545
HCN Hydrogen cyanide 2.072 2.593 -0.521
CH3F Methyl fluoride 2.064 2.540 -0.476
PH3 Phosphine 3.787 4.237 -0.450
PH3 Phosphine 3.787 4.237 -0.450
NO Nitric oxide 1.254 1.698 -0.444
C2H6 Ethane 3.819 4.226 -0.407
C2H6 Ethane 3.819 4.226 -0.407
CH2CCH2 allene 5.301 5.690 -0.389
CH2CCH2 allene 5.301 5.690 -0.389
CO Carbon monoxide 1.593 1.953 -0.360
O2 Oxygen diatomic 1.204 1.562 -0.358
F2 Fluorine diatomic 0.823 1.160 -0.337
N2 Nitrogen diatomic 1.400 1.710 -0.310
N2 Nitrogen diatomic 1.400 1.710 -0.310
N2 Nitrogen diatomic 1.400 1.710 -0.310
HF Hydrogen fluoride 0.492 0.800 -0.308
HF Hydrogen fluoride 0.492 0.800 -0.308
Li Lithium atom 25.075 24.330 0.745
Li Lithium atom 25.075 24.330 0.745
Be Beryllium atom 6.715 5.600 1.115
Be Beryllium atom 6.715 5.600 1.115
CaO Calcium monoxide 4.471 2.841 1.631
MgO magnesium oxide 9.323 1.750 7.573