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 mPW1PW91/3-21G*

species name calculated experimental difference
NaLi lithium sodium 35.509 39.999 -4.490
PCl3 Phosphorus trichloride 7.201 10.634 -3.433
CCl4 Carbon tetrachloride 7.148 10.002 -2.854
C6H5F Fluorobenzene 7.379 10.200 -2.821
CS2 Carbon disulfide 5.947 8.749 -2.802
C5H5N Pyridine 6.786 9.493 -2.707
C8H18 Octane 12.254 14.922 -2.668
C7H16 heptane 10.708 13.288 -2.579
Br2 Bromine diatomic 4.123 6.431 -2.308
CH3SCH3 Dimethyl sulfide 5.247 7.550 -2.303
C6H14 Hexane 9.179 11.447 -2.268
CFCl3 Trichloromonofluoromethane 5.695 7.931 -2.236
BrCN Cyanogen bromide 3.649 5.824 -2.174
CF2Cl2 difluorodichloromethane 4.205 6.370 -2.166
CH3I methyl iodide 5.197 7.325 -2.128
CH3Br methyl bromide 3.561 5.610 -2.049
Cl2 Chlorine diatomic 2.571 4.610 -2.039
Cl2 Chlorine diatomic 2.571 4.610 -2.039
PF3 Phosphorus trifluoride 2.394 4.414 -2.021
HI Hydrogen iodide 3.467 5.453 -1.986
CF3Cl Methane, chlorotrifluoro- 2.755 4.740 -1.985
C5H12 Pentane 7.656 9.579 -1.922
PF5 Phosphorus pentafluoride 2.149 3.948 -1.799
HBr hydrogen bromide 1.923 3.616 -1.693
C2N2 Cyanogen 3.362 5.015 -1.652
C2N2 Cyanogen 3.362 5.015 -1.652
C2H2 Acetylene 1.872 3.487 -1.615
H2S Hydrogen sulfide 2.024 3.631 -1.606
H2S Hydrogen sulfide 2.024 3.631 -1.606
CH3Cl Methyl chloride 2.818 4.416 -1.598
CH2F2 Methane, difluoro- 1.612 3.200 -1.588
CH3CH2CH2CH3 Butane 6.107 7.688 -1.581
CH2CCH2 allene 4.138 5.690 -1.552
C3H6 Cyclopropane 4.094 5.640 -1.546
SiH4 Silane 3.235 4.777 -1.543
CH3CH2CH2CH3 Butane 6.153 7.688 -1.535
CH3OCH3 Dimethyl ether 3.654 5.160 -1.506
C2H4 Ethylene 2.697 4.188 -1.491
CH3COCH3 Acetone 4.611 6.096 -1.485
CH3CH2OH Ethanol 3.633 5.112 -1.480
SO2 Sulfur dioxide 2.404 3.882 -1.479
N(CH3)3 Trimethylamine 5.619 7.076 -1.457
CF4 Carbon tetrafluoride 1.439 2.824 -1.386
CH3NHCH3 Dimethylamine 4.102 5.447 -1.345
HCl Hydrogen chloride 1.185 2.515 -1.330
NO2 Nitrogen dioxide 1.614 2.910 -1.297
PH3 Phosphine 2.950 4.237 -1.287
PH3 Phosphine 2.950 4.237 -1.287
HCOOH Formic acid 2.054 3.319 -1.266
C3H8 Propane 4.664 5.921 -1.258
N2O Nitrous oxide 1.745 2.998 -1.253
N2O Nitrous oxide 1.745 2.998 -1.253
CH3NH2 methyl amine 2.533 3.754 -1.220
CH3NH2 methyl amine 2.533 3.754 -1.220
NH3 Ammonia 0.939 2.103 -1.164
NH3 Ammonia 0.939 2.103 -1.164
C2H6 Ethane 3.130 4.226 -1.097
CH3CHO Acetaldehyde 3.194 4.278 -1.084
HCN Hydrogen cyanide 1.513 2.593 -1.080
HCN Hydrogen cyanide 1.513 2.593 -1.080
H2CO Formaldehyde 1.689 2.770 -1.080
C2H6 Ethane 3.195 4.226 -1.032
CO2 Carbon dioxide 1.526 2.507 -0.982
CH3OH Methyl alcohol 2.122 3.081 -0.959
CH3OH Methyl alcohol 2.123 3.081 -0.958
H2O Water 0.607 1.501 -0.894
CH3F Methyl fluoride 1.681 2.540 -0.858
O2 Oxygen diatomic 0.719 1.562 -0.843
NO Nitric oxide 0.879 1.698 -0.819
NO Nitric oxide 0.879 1.698 -0.819
SiF4 Silicon tetrafluoride 1.898 2.697 -0.799
O2 Oxygen diatomic 0.798 1.562 -0.764
O2 Oxygen diatomic 0.798 1.562 -0.764
CH4 Methane 1.707 2.448 -0.741
CH4 Methane 1.707 2.448 -0.741
CO Carbon monoxide 1.247 1.953 -0.706
CO Carbon monoxide 1.247 1.953 -0.706
N2 Nitrogen diatomic 1.023 1.710 -0.687
N2 Nitrogen diatomic 1.023 1.710 -0.687
CO Carbon monoxide 1.488 1.953 -0.465