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 B3LYP/cc-pVDZ

species name calculated experimental difference
HCCCl Chloroacetylene 3.891    
NaLi lithium sodium 31.589 39.999 -8.410
CH3CHClCH2CH3 Butane, 2-chloro- 8.320 12.499 -4.179
PBr3 Phosphorus tribromide 10.742 14.380 -3.638
CHBr3 bromoform 8.403 11.840 -3.437
CSe2 Carbon diselenide 7.923 11.269 -3.346
C16H10 Pyrene 26.529 29.720 -3.191
Li Lithium atom 21.317 24.330 -3.013
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.336 11.301 -2.965
GeCl4 Germanium Tetrachloride 9.562 12.490 -2.928
PCl3 Phosphorus trichloride 7.722 10.634 -2.912
AsCl3 Arsenous trichloride 8.467 11.370 -2.903
CS2 Carbon disulfide 5.978 8.749 -2.770
CH2ClCHCl2 1,1,2-trichloroethane 7.613 10.260 -2.648
SiCl4 Silane, tetrachloro- 8.638 11.269 -2.632
C14H10 Anthracene 24.076 26.700 -2.624
Na Sodium atom 21.520 24.110 -2.590
CCl3CHO trichloroacetaldehyde 7.911 10.500 -2.590
CCl4 Carbon tetrachloride 7.449 10.002 -2.554
CH3CCl3 Ethane, 1,1,1-trichloro- 7.743 10.120 -2.376
C5H12O 1-Pentanol 9.227 11.581 -2.354
CH2CHCHCH2 1,3-Butadiene 6.555 8.881 -2.326
CFCl3 Trichloromonofluoromethane 5.947 8.249 -2.302
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.122 8.401 -2.278
CH2Cl2 Methylene chloride 4.418 6.659 -2.241
Br2 Bromine diatomic 4.204 6.431 -2.227
CHClCCl2 Trichloroethylene 7.550 9.751 -2.200
(CH3)3CC(CH3)3 tetramethylbutane 13.483 15.610 -2.127
CHFCl2 fluorodichloromethane 4.488 6.611 -2.123
BrCN Cyanogen bromide 3.876 5.824 -1.948
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.078 8.000 -1.923
Cl2 Chlorine diatomic 2.692 4.610 -1.918
Cl2 Chlorine diatomic 2.692 4.610 -1.918
C5H11Cl Pentane, 1-chloro- 10.086 12.000 -1.914
C10H8 naphthalene 15.503 17.400 -1.897
CF2Cl2 difluorodichloromethane 4.479 6.370 -1.892
H2Se Hydrogen selenide 2.910 4.770 -1.860
C6H5OCH3 Anisole 11.260 13.100 -1.840
CH3Br methyl bromide 3.793 5.610 -1.817
CF3Br Bromotrifluoromethane 3.844 5.650 -1.806
C6H4Cl2 1,3-dichlorobenzene 11.987 13.729 -1.742
C2H4S Thiirane 5.193 6.910 -1.716
CH3CH2Cl Ethyl chloride 4.876 6.590 -1.714
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.792 6.499 -1.707
HBr hydrogen bromide 1.920 3.616 -1.696
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.836 6.499 -1.663
C9H20 Nonane 15.708 17.370 -1.662
CH3SCH3 Dimethyl sulfide 5.894 7.550 -1.656
C6H15N triethylamine 11.732 13.380 -1.648
C6H5CHCH2 Styrene 12.768 14.409 -1.641
C6H4O2 parabenzoquinone 9.623 11.229 -1.607
C6H5Cl chlorobenzene 10.260 11.861 -1.601
C6H5OH phenol 9.310 10.909 -1.599
C6H5F Fluorobenzene 8.610 10.200 -1.590
C5H5N Pyridine 7.913 9.493 -1.580
CH3CH2SH ethanethiol 5.810 7.380 -1.569
C2H6O2S Dimethyl sulfone 6.836 8.401 -1.565
CF3Cl Methane, chlorotrifluoro- 3.091 4.650 -1.559
OCS Carbonyl sulfide 3.532 5.090 -1.558
CH2ClCH2OH 2-Chloroethanol 5.325 6.880 -1.555
PF3 Phosphorus trifluoride 2.869 4.414 -1.545
C5H12 Propane, 2,2-dimethyl- 8.698 10.240 -1.542
CH3CH2SH ethanethiol 5.855 7.380 -1.525
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.359 9.879 -1.520
C6H5NH2 aniline 10.082 11.581 -1.498
C4H5N Pyrrole 6.465 7.940 -1.475
C2H8N2 Ethylenediamine 5.738 7.200 -1.462
C3H8O2 Methane, dimethoxy- 6.286 7.700 -1.414
C4H4O Furan 5.820 7.230 -1.410
H2S Hydrogen sulfide 2.242 3.631 -1.388
H2S Hydrogen sulfide 2.242 3.631 -1.388
C6H5NO2 Nitrobenzene 10.875 12.259 -1.384
CH2FCl fluorochloromethane 3.127 4.509 -1.383
C6H12 hex-1-ene 10.268 11.650 -1.382
C6H10O cyclohexanone 9.694 11.061 -1.367
Cl Chlorine atom 0.834 2.180 -1.346
C6H10 1-Hexyne 9.557 10.900 -1.344
C4H4S Thiophene 7.669 9.010 -1.341
SeF6 Selenium hexafluoride 3.981 5.320 -1.339
C6H6 Benzene 8.624 9.959 -1.335
CH3Cl Methyl chloride 3.081 4.416 -1.334
CH3CH(NH2)CH3 2-Propanamine 6.447 7.769 -1.323
NH2CH2CH2CH3 1-Propanamine 6.396 7.700 -1.304
C6H5CH3 toluene 10.557 11.861 -1.303
CHF2Cl difluorochloromethane 3.137 4.440 -1.303
O3 Ozone 1.784 3.079 -1.296
C4H6O2 2,3-Butanedione 6.906 8.201 -1.294
C5H8O Cyclopentanone 7.963 9.250 -1.287
C8H18 Octane 13.955 15.239 -1.284
C5H10 2-Pentene, (E)- 8.564 9.839 -1.276
C5H12O Propane, 1-ethoxy- 9.412 10.680 -1.268
CH3CH2COOH Propanoic Acid 5.700 6.960 -1.260
C4H4O2 2-Oxetanone, 4-methylene- 6.744 8.000 -1.257
CH3CCH propyne 4.298 5.550 -1.252
C5H10O 2-Pentanone 8.681 9.930 -1.249
CH3COCH2CH3 2-Butanone 6.953 8.190 -1.237
C4H10O Methyl propyl ether 7.623 8.860 -1.237
CH2CO Ketene 3.173 4.400 -1.227
CH2CHCH2CH2CH3 1-pentene 8.430 9.650 -1.220
HCl Hydrogen chloride 1.296 2.515 -1.218
HCl Hydrogen chloride 1.296 2.515 -1.218
C3H7NO dimethylformamide 6.593 7.809 -1.216
C3H7NO dimethylformamide 6.593 7.809 -1.216
CHOCHCHCH3 2-Butenal 7.286 8.500 -1.214
C3H8O3 1,2,3-Propanetriol 6.654 7.860 -1.205
C3H7OC3H7 di-n-propyl ether 11.020 12.219 -1.200
C5H11N Piperidine 9.129 10.320 -1.191
C7H16 heptane 12.211 13.371 -1.160
CHOCH2CH2CH3 Butanal 7.020 8.180 -1.159
C6H14 Hexane 10.477 11.630 -1.153
SF6 Sulfur Hexafluoride 3.344 4.490 -1.146
SO2 Sulfur dioxide 2.737 3.882 -1.145
CH2CHCHO Acrolein 5.238 6.379 -1.141
C5H10 Cyclopentane 8.029 9.170 -1.141
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.911 8.049 -1.138
CH3CH2NH2 Ethylamine 4.736 5.870 -1.134
C3H7ONO Propyl nitrite 7.371 8.500 -1.128
CH2CHCH2CH2CH3 1-pentene 8.522 9.650 -1.128
C5H12 Pentane 8.754 9.879 -1.126
C5H11N Piperidine 9.211 10.320 -1.109
C4H8O2 Ethyl acetate 7.516 8.620 -1.104
N2H4 Hydrazine 2.357 3.460 -1.103
C2H2 Acetylene 2.391 3.487 -1.096
C3H7OC3H7 di-n-propyl ether 11.128 12.219 -1.091
CH3COOH Acetic acid 4.062 5.149 -1.088
Si2H6 disilane 8.329 9.410 -1.081
Ar Argon atom 0.585 1.664 -1.079
C4H10O 2-Butanol, (.+/-.)- 7.491 8.570 -1.078
CH3COOCH3 methyl acetate 5.737 6.811 -1.074
C4H2 Diacetylene 5.755 6.811 -1.056
C4H2 Diacetylene 5.755 6.811 -1.056
C4H10O 1-Butanol 7.515 8.570 -1.054
C3H7ONO Propyl nitrite 7.448 8.500 -1.051
CH2CHCH2CH3 1-Butene 6.782 7.830 -1.048
NO2 Nitrogen dioxide 1.864 2.910 -1.047
NO2 Nitrogen dioxide 1.864 2.910 -1.047
CH3CH2CH2CH3 Butane 6.996 8.020 -1.024
C4H10O Ethoxy ethane 7.706 8.730 -1.023
C4H8O Furan, tetrahydro- 6.858 7.880 -1.023
C4H5N (E)-2-Butenenitrile 7.182 8.201 -1.019
CH3CONH2 Acetamide 4.651 5.670 -1.018
C5H9N Propanenitrile, 2,2-dimethyl- 8.574 9.591 -1.017
NF3 Nitrogen trifluoride 1.794 2.810 -1.016
C2H5SC2H5 Diethyl sulfide 9.537 10.549 -1.012
C6H5CN phenyl cyanide 10.972 11.981 -1.009
CHONH2 formamide 3.073 4.080 -1.007
CHONH2 formamide 3.073 4.080 -1.007
GeF4 Germanium tetrafluoride 3.052 4.050 -0.998
C4H8O2 1,4-Dioxane 7.439 8.430 -0.992
C3H5Cl 1-Propene, 3-chloro- 6.410 7.400 -0.990
C3H6O3 1,3,5-Trioxane 6.033 7.020 -0.987
C2H4 Ethylene 3.210 4.188 -0.978
C2H4 Ethylene 3.210 4.188 -0.978
CF4 Carbon tetrafluoride 1.850 2.824 -0.975
CH3CF3 Ethane, 1,1,1-trifluoro- 3.428 4.400 -0.971
N2O Nitrous oxide 2.037 2.998 -0.961
N2O Nitrous oxide 2.037 2.998 -0.961
CH2CHCH3 Propene 5.032 5.990 -0.958
CH3CH2OH Ethanol 4.157 5.112 -0.956
C3H6 Cyclopropane 4.685 5.640 -0.955
CH3OCH3 Dimethyl ether 4.205 5.160 -0.954
CH3CHCHCH3 2-Butene, (E)- 6.930 7.880 -0.951
HCOOC2H5 Ethyl formate 5.949 6.880 -0.931
C2H4O Ethylene oxide 3.525 4.431 -0.906
HCOOH Formic acid 2.467 3.319 -0.852
C3H7OH 1-Propanol 5.818 6.670 -0.851
CH2F2 Methane, difluoro- 1.913 2.761 -0.848
CH2CCH2 allene 4.859 5.690 -0.831
CH3CHOHCH3 Isopropyl alcohol 5.856 6.670 -0.814
C12H10 biphenyl 18.841 19.640 -0.799
SiH4 Silane 3.992 4.777 -0.786
SiH4 Silane 3.992 4.777 -0.786
PF5 Phosphorus pentafluoride 2.872 3.650 -0.778
B Boron atom 2.258 3.030 -0.772
NH3 Ammonia 1.331 2.103 -0.772
NH3 Ammonia 1.331 2.103 -0.772
CH3OH Methyl alcohol 2.446 3.210 -0.763
CH3OH Methyl alcohol 2.447 3.210 -0.763
PH3 Phosphine 3.474 4.237 -0.762
PH3 Phosphine 3.474 4.237 -0.762
H2CO Formaldehyde 2.008 2.770 -0.761
H2CO Formaldehyde 2.009 2.770 -0.761
SiF4 Silicon tetrafluoride 2.560 3.319 -0.759
HCN Hydrogen cyanide 1.834 2.593 -0.759
HCN Hydrogen cyanide 1.834 2.593 -0.759
CH3NH2 methyl amine 3.003 3.754 -0.751
CH3NH2 methyl amine 3.003 3.754 -0.751
CH3CN Acetonitrile 3.547 4.280 -0.732
C Carbon atom 1.040 1.760 -0.720
O2 Oxygen diatomic 0.846 1.562 -0.715
H2O Water 0.800 1.501 -0.701
CO2 Carbon dioxide 1.811 2.507 -0.697
CO2 Carbon dioxide 1.811 2.507 -0.697
CH3NHCH3 Dimethylamine 4.777 5.447 -0.670
O2 Oxygen diatomic 0.915 1.562 -0.647
O2 Oxygen diatomic 0.915 1.562 -0.647
NO Nitric oxide 1.051 1.698 -0.647
NO Nitric oxide 1.051 1.698 -0.647
C2H6 Ethane 3.601 4.226 -0.625
C3H2N2 Malononitrile 5.165 5.790 -0.625
FCN Cyanogen fluoride 1.954 2.550 -0.596
CH3F Methyl fluoride 1.948 2.540 -0.592
CH3F Methyl fluoride 1.948 2.540 -0.592
H Hydrogen atom 0.095 0.667 -0.572
H Hydrogen atom 0.095 0.667 -0.572
C2H6 Ethane 3.666 4.226 -0.560
C3H8 Propane 5.368 5.921 -0.554
CH3CHO Acetaldehyde 3.728 4.278 -0.550
N Nitrogen atom 0.551 1.100 -0.549
F2 Fluorine diatomic 0.625 1.160 -0.535
F2 Fluorine diatomic 0.625 1.160 -0.535
O Oxygen atom 0.267 0.802 -0.535
N(CH3)3 Trimethylamine 6.550 7.076 -0.526
CO Carbon monoxide 1.432 1.953 -0.521
CO Carbon monoxide 1.432 1.953 -0.521
N2 Nitrogen diatomic 1.218 1.710 -0.492
N2 Nitrogen diatomic 1.218 1.710 -0.492
N2 Nitrogen diatomic 1.218 1.710 -0.492
CH4 Methane 1.987 2.448 -0.461
CH4 Methane 1.987 2.448 -0.461
HF Hydrogen fluoride 0.377 0.800 -0.423
HF Hydrogen fluoride 0.377 0.800 -0.423
F Fluorine atom 0.137 0.557 -0.420
F Fluorine atom 0.137 0.557 -0.420
HD Deuterium hydride 0.450 0.791 -0.341
H2 Hydrogen diatomic 0.450 0.787 -0.338
H2 Hydrogen diatomic 0.450 0.787 -0.338
D2 Deuterium diatomic 0.450 0.783 -0.333
C5H8 Spiropentane 7.732 8.049 -0.317
Ne Neon atom 0.072 0.381 -0.309
Ne Neon atom 0.072 0.381 -0.309
CO Carbon monoxide 1.670 1.953 -0.283
He Helium atom 0.046 0.208 -0.163
H2+ Hydrogen cation 0.346 0.469 -0.123
H2+ Hydrogen cation 0.346 0.469 -0.123
C5H12 Butane, 2-methyl- 8.690 8.770 -0.080
Be Beryllium atom 6.193 5.600 0.593
C10H8 Azulene 16.956 15.520 1.436
MgO magnesium oxide 7.005 1.750 5.255