National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.11.

Comparison of polarizabilities for HF/3-21G

species name calculated experimental difference
HI Hydrogen iodide 1.922 5.453 -3.531
CH3I methyl iodide 3.995 7.325 -3.329
CCl4 Carbon tetrachloride 6.769 10.002 -3.234
C6H5F Fluorobenzene 7.023 10.200 -3.177
CS2 Carbon disulfide 5.662 8.749 -3.086
C5H5N Pyridine 6.500 9.493 -2.993
BrCN Cyanogen bromide 2.832 5.824 -2.992
C8H18 Octane 11.936 14.922 -2.986
Br2 Bromine diatomic 3.589 6.431 -2.843
C7H16 heptane 10.446 13.288 -2.842
NaLi lithium sodium 37.312 39.999 -2.687
CFCl3 Trichloromonofluoromethane 5.360 7.931 -2.570
CH3Br methyl bromide 3.078 5.610 -2.532
CF2Cl2 difluorodichloromethane 3.877 6.370 -2.494
C6H14 Hexane 8.964 11.447 -2.483
HBr hydrogen bromide 1.166 3.616 -2.450
PCl3 Phosphorus trichloride 8.212 10.634 -2.422
CF3Cl Methane, chlorotrifluoro- 2.439 4.740 -2.301
PF3 Phosphorus trifluoride 2.186 4.414 -2.229
CH3SCH3 Dimethyl sulfide 5.375 7.550 -2.175
C5H12 Pentane 7.489 9.579 -2.089
PF5 Phosphorus pentafluoride 1.940 3.948 -2.008
C2N2 Cyanogen 3.182 5.015 -1.833
C2N2 Cyanogen 3.182 5.015 -1.833
Cl2 Chlorine diatomic 2.876 4.610 -1.734
Cl2 Chlorine diatomic 2.876 4.610 -1.734
CH2F2 Methane, difluoro- 1.468 3.200 -1.732
N(CH3)3 Trimethylamine 5.359 7.076 -1.717
H2S Hydrogen sulfide 1.924 3.631 -1.706
H2S Hydrogen sulfide 1.924 3.631 -1.706
CH3CH2CH2CH3 Butane 5.987 7.688 -1.700
CH3OCH3 Dimethyl ether 3.472 5.160 -1.688
CH3COCH3 Acetone 4.430 6.096 -1.666
CH3CH2CH2CH3 Butane 6.033 7.688 -1.655
CH3Cl Methyl chloride 2.765 4.416 -1.651
C2H2 Acetylene 1.847 3.487 -1.640
CH3CH2OH Ethanol 3.480 5.112 -1.632
SiH4 Silane 3.161 4.777 -1.617
HCl Hydrogen chloride 0.932 2.515 -1.582
CF4 Carbon tetrafluoride 1.243 2.824 -1.581
C3H6 Cyclopropane 4.063 5.640 -1.577
CH3NHCH3 Dimethylamine 3.916 5.447 -1.531
CH2CCH2 allene 4.170 5.690 -1.520
HCOOH Formic acid 1.847 3.319 -1.473
C2H4 Ethylene 2.718 4.188 -1.470
Ar Argon atom 0.210 1.664 -1.454
N2O Nitrous oxide 1.657 2.998 -1.340
N2O Nitrous oxide 1.657 2.998 -1.340
C3H8 Propane 4.588 5.921 -1.334
CH3NH2 methyl amine 2.426 3.754 -1.327
CH3NH2 methyl amine 2.426 3.754 -1.327
PH3 Phosphine 2.946 4.237 -1.291
PH3 Phosphine 2.946 4.237 -1.291
NO2 Nitrogen dioxide 1.620 2.910 -1.290
CH3CHO Acetaldehyde 3.051 4.278 -1.227
NH3 Ammonia 0.903 2.103 -1.200
NH3 Ammonia 0.903 2.103 -1.200
SO2 Sulfur dioxide 2.684 3.882 -1.199
SiF4 Silicon tetrafluoride 1.523 2.697 -1.173
H2CO Formaldehyde 1.608 2.770 -1.161
H2CO Formaldehyde 1.608 2.770 -1.161
HCN Hydrogen cyanide 1.472 2.593 -1.121
HCN Hydrogen cyanide 1.472 2.593 -1.121
C2H6 Ethane 3.111 4.226 -1.115
CO2 Carbon dioxide 1.405 2.507 -1.103
CH3OH Methyl alcohol 2.013 3.081 -1.068
CH3OH Methyl alcohol 2.013 3.081 -1.068
C2H6 Ethane 3.161 4.226 -1.065
CO Carbon monoxide 1.002 1.953 -0.951
H2O Water 0.554 1.501 -0.947
CH3F Methyl fluoride 1.600 2.540 -0.940
O2 Oxygen diatomic 0.757 1.562 -0.805
NO Nitric oxide 0.924 1.698 -0.774
NO Nitric oxide 0.924 1.698 -0.774
CO Carbon monoxide 1.194 1.953 -0.759
CO Carbon monoxide 1.194 1.953 -0.759
CH4 Methane 1.697 2.448 -0.751
CH4 Methane 1.697 2.448 -0.751
N2 Nitrogen diatomic 0.998 1.710 -0.712
N2 Nitrogen diatomic 0.998 1.710 -0.712
C Carbon atom 1.056 1.760 -0.704
B Boron atom 2.351 3.030 -0.679
O2 Oxygen diatomic 0.931 1.562 -0.630
O2 Oxygen diatomic 0.931 1.562 -0.630
O Oxygen atom 0.192 0.802 -0.610
N Nitrogen atom 0.540 1.100 -0.560
F Fluorine atom 0.067 0.557 -0.490
Ne Neon atom 0.018 0.381 -0.363
Be Beryllium atom 6.088 5.600 0.488
Be Beryllium atom 6.088 5.600 0.488
Li Lithium atom 26.868 24.330 2.538
Na Sodium atom 28.979 24.110 4.869