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 BLYP/6-311G**

species name calculated experimental difference
HCCCl Chloroacetylene 4.069    
NaLi lithium sodium 31.348 39.999 -8.651
Na Sodium atom 20.162 24.110 -3.947
Li Lithium atom 20.436 24.330 -3.894
CH3CHClCH2CH3 Butane, 2-chloro- 8.979 12.499 -3.521
TiCl4 Titanium tetrachloride 12.162 15.001 -2.838
CHBr3 bromoform 9.235 11.840 -2.604
PBr3 Phosphorus tribromide 11.908 14.380 -2.472
CSe2 Carbon diselenide 8.855 11.269 -2.415
CS2 Carbon disulfide 6.390 8.749 -2.359
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.965 11.301 -2.336
HI Hydrogen iodide 3.284 5.453 -2.169
PCl3 Phosphorus trichloride 8.590 10.634 -2.044
BCl3 Borane, trichloro- 6.730 8.700 -1.970
CH2CHCHCH2 1,3-Butadiene 6.914 8.881 -1.967
CH2Cl2 Methylene chloride 4.759 6.659 -1.901
C16H10 Pyrene 27.846 29.720 -1.874
Cl2 Chlorine diatomic 2.740 4.610 -1.870
Cl2 Chlorine diatomic 2.742 4.610 -1.868
AsCl3 Arsenous trichloride 9.518 11.370 -1.853
CH2ClCHCl2 1,1,2-trichloroethane 8.421 10.260 -1.839
CCl4 Carbon tetrachloride 8.219 10.002 -1.783
C5H12O 1-Pentanol 9.846 11.581 -1.735
SiCl4 Silane, tetrachloro- 9.539 11.269 -1.731
CFCl3 Trichloromonofluoromethane 6.532 8.249 -1.718
CHFCl2 fluorodichloromethane 4.894 6.611 -1.716
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.328 8.030 -1.702
BrCN Cyanogen bromide 4.156 5.824 -1.668
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.738 8.401 -1.663
CHCl3 Chloroform 6.468 8.129 -1.661
CCl3CHO trichloroacetaldehyde 8.848 10.500 -1.652
CH3Br methyl bromide 4.001 5.610 -1.609
CCl2O Phosgene 5.197 6.790 -1.593
CHClCCl2 Trichloroethylene 8.189 9.751 -1.562
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.607 8.150 -1.543
CH3CCl3 Ethane, 1,1,1-trichloro- 8.577 10.120 -1.542
CH2CHCHCH2 1,3-Butadiene 7.387 8.881 -1.494
CF2Cl2 difluorodichloromethane 4.898 6.370 -1.473
H2Se Hydrogen selenide 3.309 4.770 -1.462
Cl Chlorine atom 0.726 2.180 -1.454
Cl Chlorine atom 0.726 2.180 -1.454
CF3Br Bromotrifluoromethane 4.199 5.650 -1.451
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.569 8.000 -1.432
GeCl4 Germanium Tetrachloride 11.062 12.490 -1.428
CH2CCl2 Ethene, 1,1-dichloro- 6.458 7.830 -1.372
C2H4S Thiirane 5.542 6.910 -1.368
OCS Carbonyl sulfide 3.726 5.090 -1.364
CH3CH2Cl Ethyl chloride 5.237 6.590 -1.353
PF3 Phosphorus trifluoride 3.072 4.414 -1.342
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.181 6.499 -1.318
CH3CHCl2 Ethane, 1,1-dichloro- 6.843 8.161 -1.317
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.206 6.499 -1.293
CF3Cl Methane, chlorotrifluoro- 3.377 4.650 -1.273
(CH3)3CC(CH3)3 tetramethylbutane 14.351 15.610 -1.258
CH3SCH3 Dimethyl sulfide 6.296 7.550 -1.254
C6H5CHO benzaldehyde 11.587 12.800 -1.213
H2S Hydrogen sulfide 2.427 3.631 -1.203
H2S Hydrogen sulfide 2.427 3.631 -1.203
C6H5OCH3 Anisole 11.905 13.100 -1.195
CH3Cl Methyl chloride 3.232 4.416 -1.184
C5H5N Pyridine 8.317 9.493 -1.176
CH2FCl fluorochloromethane 3.348 4.509 -1.161
O3 Ozone 1.921 3.079 -1.158
C5H11Cl Pentane, 1-chloro- 10.846 12.000 -1.154
C6H5F Fluorobenzene 9.054 10.200 -1.146
HCl Hydrogen chloride 1.374 2.515 -1.141
HCl Hydrogen chloride 1.374 2.515 -1.141
Ar Argon atom 0.525 1.664 -1.139
CH2ClCH2OH 2-Chloroethanol 5.754 6.880 -1.127
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.877 8.000 -1.123
C4H5N Pyrrole 6.836 7.940 -1.104
C6H5OH phenol 9.816 10.909 -1.094
CH3CH2SH ethanethiol 6.292 7.380 -1.088
C4H4O Furan 6.149 7.230 -1.081
CH3CCH propyne 4.495 5.550 -1.055
CH2CO Ketene 3.365 4.400 -1.034
CHF2Cl difluorochloromethane 3.408 4.440 -1.032
C6H5Cl chlorobenzene 10.850 11.861 -1.010
C6H4O2 parabenzoquinone 10.227 11.229 -1.002
C2H2 Acetylene 2.498 3.487 -0.989
C2H6O2S Dimethyl sulfone 7.426 8.401 -0.975
CH3CH2SH ethanethiol 6.411 7.380 -0.968
C5H12 Propane, 2,2-dimethyl- 9.279 10.240 -0.960
C6H5CHCH2 Styrene 13.457 14.409 -0.953
C6H6 Benzene 9.019 9.959 -0.941
C3H8O2 Methane, dimethoxy- 6.763 7.700 -0.937
C6H4Cl2 1,3-dichlorobenzene 12.805 13.729 -0.924
C2H8N2 Ethylenediamine 6.282 7.200 -0.919
NO2 Nitrogen dioxide 1.993 2.910 -0.918
NO2 Nitrogen dioxide 1.993 2.910 -0.918
SO2 Sulfur dioxide 2.975 3.882 -0.907
C6H5NH2 aniline 10.677 11.581 -0.904
C2N2 Cyanogen 4.136 5.015 -0.879
C2N2 Cyanogen 4.136 5.015 -0.879
N2H4 Hydrazine 2.608 3.460 -0.852
CH3CH(NH2)CH3 2-Propanamine 6.934 7.769 -0.835
C4H4S Thiophene 8.174 9.010 -0.835
CH3CCCH3 2-Butyne 6.648 7.480 -0.833
C4H2 Diacetylene 5.980 6.811 -0.830
C4H2 Diacetylene 5.980 6.811 -0.830
C2H4 Ethylene 3.366 4.188 -0.822
C2H4 Ethylene 3.366 4.188 -0.822
N2O Nitrous oxide 2.180 2.998 -0.818
N2O Nitrous oxide 2.180 2.998 -0.818
CH2CHCHO Acrolein 5.563 6.379 -0.816
NH2CH2CH2CH3 1-Propanamine 6.888 7.700 -0.812
C4H4O2 2-Oxetanone, 4-methylene- 7.190 8.000 -0.810
CH3CH2COOH Propanoic Acid 6.158 6.960 -0.802
C5H10 2-Pentene, (E)- 9.046 9.839 -0.794
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.095 9.879 -0.784
C5H8O Cyclopentanone 8.466 9.250 -0.783
C6H5CH3 toluene 11.078 11.861 -0.782
C6H10 1-Hexyne 10.118 10.900 -0.782
C2H6O2 1,2-Ethanediol 4.932 5.710 -0.778
CF4 Carbon tetrafluoride 2.048 2.824 -0.776
CH3NO2 Methane, nitro- 4.027 4.800 -0.772
NF3 Nitrogen trifluoride 2.041 2.810 -0.769
C6H12 hex-1-ene 10.882 11.650 -0.768
C3H7NO dimethylformamide 7.050 7.809 -0.759
C3H7NO dimethylformamide 7.050 7.809 -0.759
B Boron atom 2.274 3.030 -0.756
Si2H6 disilane 8.656 9.410 -0.754
C4H6O2 2,3-Butanedione 7.451 8.201 -0.749
CHOCHCHCH3 2-Butenal 7.758 8.500 -0.742
CHF3 Methane, trifluoro- 2.061 2.801 -0.739
C5H10O 3-Pentanone 9.192 9.930 -0.738
SiF4 Silicon tetrafluoride 2.583 3.319 -0.736
CH2CHCH2CH2CH3 1-pentene 8.914 9.650 -0.735
CH3COCH2CH3 2-Butanone 7.457 8.190 -0.733
CH3COOH Acetic acid 4.416 5.149 -0.733
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.152 7.880 -0.728
C6H15N triethylamine 12.655 13.380 -0.725
CH3CH2NH2 Ethylamine 5.145 5.870 -0.725
C4H10O Methyl propyl ether 8.138 8.860 -0.722
SF6 Sulfur Hexafluoride 3.772 4.490 -0.718
SiH4 Silane 4.065 4.777 -0.712
SiH4 Silane 4.065 4.777 -0.712
C5H10 Cyclopentane 8.457 9.170 -0.712
CH2F2 Methane, difluoro- 2.054 2.761 -0.706
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.350 8.049 -0.699
CH2CHCH3 Propene 5.293 5.990 -0.696
C Carbon atom 1.069 1.760 -0.691
CHONH2 formamide 3.390 4.080 -0.690
CHONH2 formamide 3.390 4.080 -0.689
CHONH2 formamide 3.390 4.080 -0.689
C2H4O Ethylene oxide 3.742 4.431 -0.689
C3H6 Cyclopropane 4.958 5.640 -0.682
CHOCH2CH2CH3 Butanal 7.500 8.180 -0.680
CH3CF3 Ethane, 1,1,1-trifluoro- 3.722 4.400 -0.678
C6H5NO2 Nitrobenzene 11.582 12.259 -0.678
C9H20 Nonane 16.697 17.370 -0.673
CH3SOCH3 Dimethyl sulfoxide 7.301 7.969 -0.668
CH3OCH3 Dimethyl ether 4.494 5.160 -0.666
HCN Hydrogen cyanide 1.931 2.593 -0.663
HCN Hydrogen cyanide 1.931 2.593 -0.663
CH3CH2OH Ethanol 4.452 5.112 -0.661
CH2CHCH2CH3 1-Butene 7.174 7.830 -0.656
C5H10O 2-Pentanone 9.278 9.930 -0.652
CH3CH2CHO Propanal 5.701 6.350 -0.649
CH3OCHO methyl formate 4.405 5.050 -0.645
C3H8O3 1,2,3-Propanetriol 7.216 7.860 -0.644
C4H8O Furan, tetrahydro- 7.249 7.880 -0.632
H2CO Formaldehyde 2.141 2.770 -0.629
CH2CHCH2CH2CH3 1-pentene 9.023 9.650 -0.627
NH3 Ammonia 1.479 2.103 -0.623
NH3 Ammonia 1.479 2.103 -0.623
HCOOH Formic acid 2.702 3.319 -0.617
GeF4 Germanium tetrafluoride 3.436 4.050 -0.614
CH2CCH2 allene 5.083 5.690 -0.607
C5H12O Propane, 1-ethoxy- 10.077 10.680 -0.603
CH3COOCH3 methyl acetate 6.208 6.811 -0.602
CH3CH2CH2CH3 Butane 7.418 8.020 -0.602
HCOOC2H5 Ethyl formate 6.282 6.880 -0.598
CH3CONH2 Acetamide 5.074 5.670 -0.596
PF5 Phosphorus pentafluoride 3.056 3.650 -0.594
C5H11N Piperidine 9.727 10.320 -0.593
CH3OH Methyl alcohol 2.621 3.210 -0.588
CH3OH Methyl alcohol 2.621 3.210 -0.588
BF3 Borane, trifluoro- 1.832 2.420 -0.588
C5H12 Pentane 9.296 9.879 -0.584
H2O Water 0.918 1.501 -0.583
O2 Oxygen diatomic 0.979 1.562 -0.583
O2 Oxygen diatomic 0.979 1.562 -0.583
C4H5N (E)-2-Butenenitrile 7.621 8.201 -0.580
CO2 Carbon dioxide 1.935 2.507 -0.572
CO2 Carbon dioxide 1.935 2.507 -0.572
NO Nitric oxide 1.126 1.698 -0.572
NO Nitric oxide 1.126 1.698 -0.572
CH3CHCHCH3 2-Butene, (E)- 7.310 7.880 -0.571
PH3 Phosphine 3.683 4.237 -0.554
PH3 Phosphine 3.683 4.237 -0.554
C4H10O 1-Butanol 8.026 8.570 -0.544
SeF6 Selenium hexafluoride 4.782 5.320 -0.538
CH3CH2CH2CH3 Butane 7.484 8.020 -0.535
CH3COCH3 Acetone 5.741 6.270 -0.528
N Nitrogen atom 0.573 1.100 -0.527
CH3NH2 methyl amine 3.227 3.754 -0.526
CH3NH2 methyl amine 3.227 3.754 -0.526
CH3CN Acetonitrile 3.753 4.280 -0.526
C4H10O 2-Butanol, (.+/-.)- 8.046 8.570 -0.524
C4H8O2 Ethyl acetate 8.098 8.620 -0.522
C3H6O3 1,3,5-Trioxane 6.499 7.020 -0.521
CH3CH(CH3)CH3 Isobutane 7.493 8.009 -0.516
CH3CH(CH3)CH3 Isobutane 7.493 8.009 -0.516
O Oxygen atom 0.286 0.802 -0.516
C5H11N Piperidine 9.806 10.320 -0.513
C3H5Cl 1-Propene, 3-chloro- 6.900 7.400 -0.500
C6H14 Hexane 11.130 11.630 -0.500
F2 Fluorine diatomic 0.671 1.160 -0.489
F2 Fluorine diatomic 0.671 1.160 -0.489
CH3F Methyl fluoride 2.062 2.540 -0.478
CH3F Methyl fluoride 2.062 2.540 -0.478
C4H10O Ethoxy ethane 8.260 8.730 -0.469
C5H9N Propanenitrile, 2,2-dimethyl- 9.135 9.591 -0.455
C3H7OH 1-Propanol 6.220 6.670 -0.450
C3H7OC3H7 di-n-propyl ether 11.771 12.219 -0.448
C4H8O2 1,4-Dioxane 7.984 8.430 -0.446
CO Carbon monoxide 1.536 1.953 -0.417
CO Carbon monoxide 1.536 1.953 -0.417
C2H6 Ethane 3.810 4.226 -0.416
N2 Nitrogen diatomic 1.299 1.710 -0.411
N2 Nitrogen diatomic 1.299 1.710 -0.411
N2 Nitrogen diatomic 1.299 1.710 -0.411
C8H18 Octane 14.831 15.239 -0.409
F Fluorine atom 0.152 0.557 -0.405
F Fluorine atom 0.152 0.557 -0.405
C3H7ONO Propyl nitrite 8.096 8.500 -0.404
C6H5CN phenyl cyanide 11.577 11.981 -0.403
CH3CHOHCH3 Isopropyl alcohol 6.293 6.670 -0.377
HF Hydrogen fluoride 0.427 0.800 -0.374
HF Hydrogen fluoride 0.427 0.800 -0.374
CH4 Methane 2.100 2.448 -0.348
CH4 Methane 2.100 2.448 -0.348
C2H6 Ethane 3.883 4.226 -0.343
CH3NHCH3 Dimethylamine 5.111 5.447 -0.336
HD Deuterium hydride 0.457 0.791 -0.334
H2 Hydrogen diatomic 0.457 0.787 -0.331
H2 Hydrogen diatomic 0.457 0.787 -0.331
D2 Deuterium diatomic 0.457 0.783 -0.326
C3H2N2 Malononitrile 5.469 5.790 -0.320
C3H7ONO Propyl nitrite 8.184 8.500 -0.316
C3H7OC3H7 di-n-propyl ether 11.905 12.219 -0.314
C2H5SC2H5 Diethyl sulfide 10.251 10.549 -0.298
CH3CHO Acetaldehyde 4.022 4.278 -0.256
C3H8 Propane 5.686 5.921 -0.235
H2+ Hydrogen cation 0.343 0.469 -0.127
H2+ Hydrogen cation 0.343 0.469 -0.127
CO Carbon monoxide 1.837 1.953 -0.116
He Helium atom 0.095 0.208 -0.113
N(CH3)3 Trimethylamine 7.031 7.076 -0.045
C5H8 Spiropentane 8.189 8.049 0.140
C12H10 biphenyl 19.831 19.640 0.191
C5H12 Butane, 2-methyl- 9.235 8.770 0.465
Be Beryllium atom 6.127 5.600 0.527
Be Beryllium atom 6.127 5.600 0.527
C10H8 Azulene 17.656 15.520 2.136
MgO magnesium oxide 6.865 1.750 5.115
CaO Calcium monoxide 7.956 2.841 5.115