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 B1B95/cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 33.320 39.999 -6.680
Li Lithium atom 20.324 24.330 -4.006
PCl3 Phosphorus trichloride 8.669 10.634 -1.964
CS2 Carbon disulfide 6.930 8.749 -1.818
Na Sodium atom 22.633 24.110 -1.476
CCl4 Carbon tetrachloride 8.611 10.002 -1.391
Cl2 Chlorine diatomic 3.356 4.610 -1.254
Cl2 Chlorine diatomic 3.356 4.610 -1.254
BrCN Cyanogen bromide 4.599 5.824 -1.225
Br2 Bromine diatomic 5.218 6.431 -1.213
PF3 Phosphorus trifluoride 3.223 4.414 -1.191
CH3Br methyl bromide 4.490 5.610 -1.120
HBr hydrogen bromide 2.568 3.616 -1.047
CH3SCH3 Dimethyl sulfide 6.503 7.550 -1.047
CF2Cl2 difluorodichloromethane 5.326 6.370 -1.044
S Sulfur atom 1.857 2.900 -1.043
CF3Cl Methane, chlorotrifluoro- 3.744 4.740 -0.996
C5H5N Pyridine 8.498 9.493 -0.996
CH2F2 Methane, difluoro- 2.209 3.200 -0.991
C6H5F Fluorobenzene 9.223 10.200 -0.977
CFCl3 Trichloromonofluoromethane 6.960 7.931 -0.970
H2S Hydrogen sulfide 2.755 3.631 -0.876
H2S Hydrogen sulfide 2.755 3.631 -0.876
Cl Chlorine atom 1.311 2.180 -0.869
CH3Cl Methyl chloride 3.605 4.416 -0.810
SO2 Sulfur dioxide 3.118 3.882 -0.765
HCl Hydrogen chloride 1.760 2.515 -0.754
PF5 Phosphorus pentafluoride 3.215 3.948 -0.732
NO2 Nitrogen dioxide 2.185 2.910 -0.726
NO2 Nitrogen dioxide 2.185 2.910 -0.726
Ar Argon atom 0.984 1.664 -0.680
C2N2 Cyanogen 4.340 5.015 -0.675
C2N2 Cyanogen 4.340 5.015 -0.675
N2O Nitrous oxide 2.358 2.998 -0.640
N2O Nitrous oxide 2.358 2.998 -0.640
C2H2 Acetylene 2.848 3.487 -0.639
C2H4 Ethylene 3.552 4.188 -0.635
C3H6 Cyclopropane 5.034 5.640 -0.606
CH3CH2OH Ethanol 4.527 5.112 -0.585
CH3OCH3 Dimethyl ether 4.587 5.160 -0.572
CF4 Carbon tetrafluoride 2.274 2.824 -0.551
HCOOH Formic acid 2.804 3.319 -0.515
O2 Oxygen diatomic 1.049 1.562 -0.513
H2CO Formaldehyde 2.260 2.770 -0.510
B Boron atom 2.530 3.030 -0.500
C Carbon atom 1.268 1.760 -0.492
NH3 Ammonia 1.613 2.103 -0.489
NH3 Ammonia 1.613 2.103 -0.489
H2O Water 1.037 1.501 -0.464
HCN Hydrogen cyanide 2.131 2.593 -0.463
HCN Hydrogen cyanide 2.131 2.593 -0.463
O2 Oxygen diatomic 1.121 1.562 -0.441
O2 Oxygen diatomic 1.121 1.562 -0.441
NO Nitric oxide 1.274 1.698 -0.424
NO Nitric oxide 1.274 1.698 -0.424
CH3NH2 methyl amine 3.347 3.754 -0.406
CH3NH2 methyl amine 3.347 3.754 -0.406
O Oxygen atom 0.397 0.802 -0.405
CO2 Carbon dioxide 2.112 2.507 -0.395
C7H16 heptane 12.899 13.288 -0.389
H Hydrogen atom 0.281 0.667 -0.386
N Nitrogen atom 0.716 1.100 -0.384
CH2CCH2 allene 5.309 5.690 -0.381
SiH4 Silane 4.401 4.777 -0.377
C6H14 Hexane 11.092 11.447 -0.355
CH3F Methyl fluoride 2.201 2.540 -0.339
CH3COCH3 Acetone 5.758 6.096 -0.338
CH3OH Methyl alcohol 2.749 3.081 -0.332
CH3OH Methyl alcohol 2.749 3.081 -0.332
PH3 Phosphine 3.905 4.237 -0.331
PH3 Phosphine 3.905 4.237 -0.331
S Sulfur atom 2.573 2.900 -0.327
F Fluorine atom 0.240 0.557 -0.317
C5H12 Pentane 9.293 9.579 -0.286
CO Carbon monoxide 1.668 1.953 -0.285
CO Carbon monoxide 1.668 1.953 -0.285
N2 Nitrogen diatomic 1.427 1.710 -0.283
N2 Nitrogen diatomic 1.427 1.710 -0.283
C2H6 Ethane 3.952 4.226 -0.274
CH3NHCH3 Dimethylamine 5.195 5.447 -0.252
CH3CH2CH2CH3 Butane 7.447 7.688 -0.240
C2H6 Ethane 3.992 4.226 -0.234
CH3CHO Acetaldehyde 4.066 4.278 -0.212
CH4 Methane 2.241 2.448 -0.207
CH4 Methane 2.242 2.448 -0.206
HD Deuterium hydride 0.595 0.791 -0.196
H2 Hydrogen diatomic 0.595 0.787 -0.192
H2 Hydrogen diatomic 0.595 0.787 -0.192
D2 Deuterium diatomic 0.595 0.783 -0.188
CH3CH2CH2CH3 Butane 7.517 7.688 -0.171
C3H8 Propane 5.752 5.921 -0.169
C8H18 Octane 14.800 14.922 -0.123
He Helium atom 0.095 0.208 -0.113
CO Carbon monoxide 1.892 1.953 -0.061
N(CH3)3 Trimethylamine 7.069 7.076 -0.007
SiF4 Silicon tetrafluoride 2.825 2.697 0.128
Be Beryllium atom 6.127 5.600 0.527
Be Beryllium atom 6.127 5.600 0.527