National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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III.G.11.

Comparison of polarizabilities for B3LYP/TZVP

species name calculated experimental difference
Li Lithium atom 7.671 24.330 -16.659
NaLi lithium sodium 25.546 39.999 -14.453
Na Sodium atom 18.093 24.110 -6.016
PCl3 Phosphorus trichloride 8.009 10.634 -2.624
CS2 Carbon disulfide 6.683 8.749 -2.066
Br2 Bromine diatomic 4.472 6.431 -1.959
CCl4 Carbon tetrachloride 8.121 10.002 -1.882
Cl2 Chlorine diatomic 2.751 4.610 -1.859
Br Bromine atom 1.437 3.050 -1.613
HBr hydrogen bromide 2.066 3.616 -1.550
CH3Br methyl bromide 4.172 5.610 -1.438
BrCN Cyanogen bromide 4.438 5.824 -1.385
Cl Chlorine atom 0.824 2.180 -1.356
CFCl3 Trichloromonofluoromethane 6.606 7.931 -1.325
H2S Hydrogen sulfide 2.346 3.631 -1.284
CF2Cl2 difluorodichloromethane 5.095 6.370 -1.275
CH3SCH3 Dimethyl sulfide 6.307 7.550 -1.243
PF3 Phosphorus trifluoride 3.229 4.414 -1.185
HCl Hydrogen chloride 1.362 2.515 -1.153
CF3Cl Methane, chlorotrifluoro- 3.631 4.740 -1.110
CH3Cl Methyl chloride 3.318 4.416 -1.098
CH2F2 Methane, difluoro- 2.171 3.200 -1.029
Ar Argon atom 0.641 1.664 -1.023
C5H5N Pyridine 8.673 9.493 -0.820
C2H2 Acetylene 2.692 3.487 -0.795
SiH4 Silane 3.988 4.777 -0.790
C6H5F Fluorobenzene 9.421 10.200 -0.779
SO2 Sulfur dioxide 3.122 3.882 -0.761
C2N2 Cyanogen 4.267 5.015 -0.748
PF5 Phosphorus pentafluoride 3.226 3.948 -0.722
PH3 Phosphine 3.578 4.237 -0.658
NO2 Nitrogen dioxide 2.263 2.910 -0.647
CH3OCH3 Dimethyl ether 4.524 5.160 -0.636
CH3CH2OH Ethanol 4.501 5.112 -0.612
C2H4 Ethylene 3.579 4.188 -0.609
NH3 Ammonia 1.502 2.103 -0.601
N2O Nitrous oxide 2.397 2.998 -0.600
H Hydrogen atom 0.077 0.667 -0.590
CF4 Carbon tetrafluoride 2.266 2.824 -0.558
H2O Water 0.955 1.501 -0.546
HCN Hydrogen cyanide 2.052 2.593 -0.541
H2CO Formaldehyde 2.231 2.770 -0.539
C Carbon atom 1.222 1.760 -0.538
B Boron atom 2.523 3.030 -0.507
O2 Oxygen diatomic 1.065 1.562 -0.496
O2 Oxygen diatomic 1.065 1.562 -0.496
C3H6 Cyclopropane 5.148 5.640 -0.492
HCOOH Formic acid 2.830 3.319 -0.490
CH3NH2 methyl amine 3.276 3.754 -0.477
O Oxygen atom 0.363 0.802 -0.439
N Nitrogen atom 0.678 1.100 -0.422
CO2 Carbon dioxide 2.086 2.507 -0.421
O2 Oxygen diatomic 1.150 1.562 -0.412
CH3F Methyl fluoride 2.131 2.540 -0.409
NO Nitric oxide 1.290 1.698 -0.408
CH3OH Methyl alcohol 2.681 3.081 -0.400
C2H6 Ethane 3.843 4.226 -0.383
C7H16 heptane 12.911 13.288 -0.377
HD Deuterium hydride 0.439 0.791 -0.352
H2 Hydrogen diatomic 0.439 0.787 -0.349
D2 Deuterium diatomic 0.439 0.783 -0.344
C6H14 Hexane 11.104 11.447 -0.343
F Fluorine atom 0.219 0.557 -0.338
CH2CCH2 allene 5.370 5.690 -0.320
CH4 Methane 2.143 2.448 -0.305
C2H6 Ethane 3.931 4.226 -0.295
CH3COCH3 Acetone 5.802 6.096 -0.294
CH3COCH3 Acetone 5.803 6.096 -0.294
CH3NHCH3 Dimethylamine 5.156 5.447 -0.292
C5H12 Pentane 9.307 9.579 -0.272
CO Carbon monoxide 1.689 1.953 -0.264
N2 Nitrogen diatomic 1.449 1.710 -0.261
CH3CH2CH2CH3 Butane 7.451 7.688 -0.237
CH3CHO Acetaldehyde 4.083 4.278 -0.196
C8H18 Octane 14.730 14.922 -0.192
C3H8 Propane 5.735 5.921 -0.187
He Helium atom 0.065 0.208 -0.143
H2+ Hydrogen cation 0.331 0.469 -0.139
N(CH3)3 Trimethylamine 7.051 7.076 -0.024
CO Carbon monoxide 1.965 1.953 0.012
SiF4 Silicon tetrafluoride 2.747 2.697 0.050
CH3COCH3 Acetone 6.200 6.096 0.104
Be Beryllium atom 6.952 5.600 1.352