National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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/cc-pV(T+d)Z

species name calculated experimental difference
NaLi lithium sodium 36.092 39.999 -3.907
PCl3 Phosphorus trichloride 8.277 10.634 -2.356
BCl3 Borane, trichloro- 6.638 8.700 -2.062
SiCl4 Silane, tetrachloro- 9.269 11.269 -2.000
CH2ClCHCl2 1,1,2-trichloroethane 8.353 10.260 -1.908
C10H8 naphthalene 15.576 17.400 -1.824
CS2 Carbon disulfide 6.970 8.749 -1.779
C6H5OCH3 Anisole 11.341 13.100 -1.758
CCl4 Carbon tetrachloride 8.269 10.002 -1.733
CH3CCl3 Ethane, 1,1,1-trichloro- 8.404 10.120 -1.716
CH2Cl2 Methylene chloride 5.043 6.659 -1.617
CFCl3 Trichloromonofluoromethane 6.637 8.249 -1.613
CCl2O Phosgene 5.195 6.790 -1.595
CHFCl2 fluorodichloromethane 5.040 6.611 -1.571
C5H12 Propane, 2,2-dimethyl- 8.720 10.240 -1.520
C6H10O cyclohexanone 9.552 11.061 -1.508
CHCl3 Chloroform 6.635 8.129 -1.494
CH2CHCHCH2 1,3-Butadiene 7.386 8.881 -1.494
C6H5CHCH2 Styrene 12.918 14.409 -1.491
PF3 Phosphorus trifluoride 2.927 4.414 -1.487
C3H8O2 Methane, dimethoxy- 6.278 7.700 -1.422
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.625 8.030 -1.405
C6H5OH phenol 9.516 10.909 -1.393
C2H8N2 Ethylenediamine 5.833 7.200 -1.368
CHClCCl2 Trichloroethylene 8.385 9.751 -1.365
CF2Cl2 difluorodichloromethane 5.025 6.370 -1.346
C5H12O Propane, 1-ethoxy- 9.341 10.680 -1.339
SF6 Sulfur Hexafluoride 3.167 4.490 -1.323
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.829 8.150 -1.321
C5H10O 3-Pentanone 8.610 9.930 -1.320
C5H11N Piperidine 9.012 10.320 -1.308
C6H5F Fluorobenzene 8.898 10.200 -1.302
CH3SCH3 Dimethyl sulfide 6.261 7.550 -1.289
C2H4S Thiirane 5.625 6.910 -1.285
CH3CH(NH2)CH3 2-Propanamine 6.487 7.769 -1.282
C5H5N Pyridine 8.231 9.493 -1.262
C4H10O Methyl propyl ether 7.598 8.860 -1.261
C3H8O2 Methane, dimethoxy- 6.442 7.700 -1.258
C3H8O3 1,2,3-Propanetriol 6.631 7.860 -1.228
Cl2 Chlorine diatomic 3.384 4.610 -1.226
Cl2 Chlorine diatomic 3.384 4.610 -1.226
CH3COCH2CH3 2-Butanone 6.985 8.190 -1.205
C7H16 heptane 12.171 13.371 -1.200
CH3CH2SH ethanethiol 6.190 7.380 -1.190
CF3Cl Methane, chlorotrifluoro- 3.464 4.650 -1.186
C4H8O2 1,4-Dioxane 7.245 8.430 -1.185
Si2H6 disilane 8.229 9.410 -1.181
CHOCHCHCH3 2-Butenal 7.332 8.500 -1.168
C5H10 2-Pentene, (E)- 8.683 9.839 -1.157
C6H14 Hexane 10.477 11.630 -1.153
C5H10 Cyclopentane 8.021 9.170 -1.149
CH2CCl2 Ethene, 1,1-dichloro- 6.682 7.830 -1.148
C4H4O2 2-Oxetanone, 4-methylene- 6.855 8.000 -1.146
CHOCH2CH2CH3 Butanal 7.038 8.180 -1.142
C4H5N Pyrrole 6.813 7.940 -1.127
C4H4O Furan 6.115 7.230 -1.115
C5H12 Pentane 8.795 9.879 -1.085
C4H8O Furan, tetrahydro- 6.798 7.880 -1.082
C4H10O 2-Butanol, (.+/-.)- 7.495 8.570 -1.074
C2H6O2 1,2-Ethanediol 4.637 5.710 -1.073
C6H5CH3 toluene 10.793 11.861 -1.068
C4H10O Ethoxy ethane 7.669 8.730 -1.060
CH3COOCH3 methyl acetate 5.751 6.811 -1.060
CH3CCCH3 2-Butyne 6.423 7.480 -1.057
S Sulfur atom 1.846 2.900 -1.054
OCS Carbonyl sulfide 4.039 5.090 -1.051
C3H6O3 1,3,5-Trioxane 5.972 7.020 -1.047
CH3CH2NH2 Ethylamine 4.832 5.870 -1.038
CH3COOH Acetic acid 4.119 5.149 -1.031
SO2 Sulfur dioxide 2.852 3.882 -1.030
CH2FCl fluorochloromethane 3.497 4.509 -1.012
C6H6 Benzene 8.963 9.959 -0.997
CH3CONH2 Acetamide 4.699 5.670 -0.971
CH3CH2CHO Propanal 5.382 6.350 -0.968
CH3CCH propyne 4.587 5.550 -0.963
HCOOC2H5 Ethyl formate 5.925 6.880 -0.955
CHF2Cl difluorochloromethane 3.487 4.440 -0.953
C5H9N Propanenitrile, 2,2-dimethyl- 8.643 9.591 -0.948
CH2CHCH2CH2CH3 1-pentene 8.703 9.650 -0.947
H2S Hydrogen sulfide 2.686 3.631 -0.944
H2S Hydrogen sulfide 2.686 3.631 -0.944
CH2CO Ketene 3.469 4.400 -0.930
SiF4 Silicon tetrafluoride 2.394 3.319 -0.926
CH2CHCHO Acrolein 5.454 6.379 -0.925
C12H10 biphenyl 18.715 19.640 -0.925
C2N2 Cyanogen 4.090 5.015 -0.924
CH3OCHO methyl formate 4.131 5.050 -0.920
NF3 Nitrogen trifluoride 1.893 2.810 -0.917
PF5 Phosphorus pentafluoride 2.744 3.650 -0.906
CH3CH(CH3)CH3 Isobutane 7.107 8.009 -0.902
CH3OCH3 Dimethyl ether 4.259 5.160 -0.901
CH3NO2 Methane, nitro- 3.900 4.800 -0.900
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.982 7.880 -0.898
CH3COCH3 Acetone 5.373 6.270 -0.896
C4H5N (E)-2-Butenenitrile 7.304 8.201 -0.896
CH3Cl Methyl chloride 3.525 4.416 -0.891
CH3CH2CH2CH3 Butane 7.129 8.020 -0.891
N2H4 Hydrazine 2.574 3.460 -0.886
CH3CH2OH Ethanol 4.237 5.112 -0.875
C4H4S Thiophene 8.138 9.010 -0.872
Cl Chlorine atom 1.322 2.180 -0.858
O3 Ozone 2.223 3.079 -0.856
CH3CF3 Ethane, 1,1,1-trifluoro- 3.568 4.400 -0.832
C2H4O Ethylene oxide 3.610 4.431 -0.821
C6H5CN phenyl cyanide 11.160 11.981 -0.820
CH3CHOHCH3 Isopropyl alcohol 5.864 6.670 -0.806
CF4 Carbon tetrafluoride 2.021 2.824 -0.804
CH3CHCHCH3 2-Butene, (E)- 7.084 7.880 -0.797
NO2 Nitrogen dioxide 2.116 2.910 -0.795
C3H6 Cyclopropane 4.847 5.640 -0.793
C3H7OH 1-Propanol 5.878 6.670 -0.792
HCOOH Formic acid 2.530 3.319 -0.790
CHF3 Methane, trifluoro- 2.012 2.801 -0.788
HCl Hydrogen chloride 1.740 2.515 -0.774
HCl Hydrogen chloride 1.741 2.515 -0.774
N2O Nitrous oxide 2.229 2.998 -0.768
CH2F2 Methane, difluoro- 2.017 2.761 -0.744
C4H2 Diacetylene 6.087 6.811 -0.724
CH2CHCH3 Propene 5.281 5.990 -0.709
BF3 Borane, trifluoro- 1.723 2.420 -0.697
SiH4 Silane 4.092 4.777 -0.685
SiH4 Silane 4.092 4.777 -0.685
C2H2 Acetylene 2.817 3.487 -0.669
C2H4 Ethylene 3.531 4.188 -0.656
H2CO Formaldehyde 2.119 2.770 -0.651
CH3OH Methyl alcohol 2.571 3.210 -0.639
CH3NH2 methyl amine 3.155 3.754 -0.599
CH3NHCH3 Dimethylamine 4.852 5.447 -0.595
NH3 Ammonia 1.511 2.103 -0.592
CO2 Carbon dioxide 1.944 2.507 -0.563
CH3CN Acetonitrile 3.731 4.280 -0.549
H2O Water 0.954 1.501 -0.547
N(CH3)3 Trimethylamine 6.553 7.076 -0.523
HCN Hydrogen cyanide 2.070 2.593 -0.523
CH3CHO Acetaldehyde 3.785 4.278 -0.494
CH3F Methyl fluoride 2.063 2.540 -0.477
PH3 Phosphine 3.779 4.237 -0.458
PH3 Phosphine 3.779 4.237 -0.458
NO Nitric oxide 1.245 1.698 -0.453
C3H8 Propane 5.472 5.921 -0.450
FCN Cyanogen fluoride 2.136 2.550 -0.414
C2H6 Ethane 3.821 4.226 -0.405
O Oxygen atom 0.398 0.802 -0.404
C3H2N2 Malononitrile 5.387 5.790 -0.402
CH2CCH2 allene 5.297 5.690 -0.393
H Hydrogen atom 0.279 0.667 -0.387
C Carbon atom 1.379 1.760 -0.381
O2 Oxygen diatomic 1.189 1.562 -0.373
CO Carbon monoxide 1.589 1.953 -0.364
F2 Fluorine diatomic 0.811 1.160 -0.349
N2 Nitrogen diatomic 1.387 1.710 -0.323
F Fluorine atom 0.236 0.557 -0.321
HF Hydrogen fluoride 0.488 0.800 -0.312
CH4 Methane 2.154 2.448 -0.294
C5H8 Spiropentane 7.804 8.049 -0.245
Ne Neon atom 0.152 0.381 -0.229
HD Deuterium hydride 0.577 0.791 -0.213
H2 Hydrogen diatomic 0.577 0.787 -0.210
D2 Deuterium diatomic 0.577 0.783 -0.206
He Helium atom 0.094 0.208 -0.114
H2+ Hydrogen cation 0.390 0.469 -0.079
C5H12 Butane, 2-methyl- 8.721 8.770 -0.049
Li Lithium atom 25.000 24.330 0.670
Be Beryllium atom 6.708 5.600 1.108
Mg Magnesium atom 12.025 10.600 1.425
Na Sodium atom 27.889 24.110 3.780
MgO magnesium oxide 9.714 1.750 7.964