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/TZVP

species name calculated experimental difference
HCCCl Chloroacetylene 4.301    
Li Lithium atom 7.671 24.330 -16.659
NaLi lithium sodium 25.546 39.999 -14.453
Na Sodium atom 18.093 24.110 -6.016
CH3CHClCH2CH3 Butane, 2-chloro- 8.968 12.499 -3.532
TiCl4 Titanium tetrachloride 12.126 15.001 -2.875
PBr3 Phosphorus tribromide 11.508 14.380 -2.872
PCl3 Phosphorus trichloride 8.009 10.634 -2.624
AsCl3 Arsenous trichloride 8.812 11.370 -2.558
CHBr3 bromoform 9.430 11.840 -2.410
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.967 11.301 -2.334
SiCl4 Silane, tetrachloro- 8.951 11.269 -2.319
CSe2 Carbon diselenide 8.972 11.269 -2.298
BCl3 Borane, trichloro- 6.508 8.700 -2.192
CS2 Carbon disulfide 6.683 8.749 -2.066
Br2 Bromine diatomic 4.472 6.431 -1.959
CH2ClCHCl2 1,1,2-trichloroethane 8.374 10.260 -1.886
CCl4 Carbon tetrachloride 8.121 10.002 -1.882
Cl2 Chlorine diatomic 2.751 4.610 -1.859
CH2Cl2 Methylene chloride 4.810 6.659 -1.849
C5H12O 1-Pentanol 9.826 11.581 -1.754
CCl3CHO trichloroacetaldehyde 8.751 10.500 -1.749
CHCl3 Chloroform 6.440 8.129 -1.689
H2Se Hydrogen selenide 3.115 4.770 -1.655
CH2CHCHCH2 1,3-Butadiene 7.225 8.881 -1.655
CFCl3 Trichloromonofluoromethane 6.606 8.249 -1.643
CH3CCl3 Ethane, 1,1,1-trichloro- 8.483 10.120 -1.636
Br Bromine atom 1.437 3.050 -1.613
CHFCl2 fluorodichloromethane 5.001 6.611 -1.609
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.850 8.401 -1.551
HBr hydrogen bromide 2.066 3.616 -1.550
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.524 8.030 -1.506
CCl2O Phosgene 5.296 6.790 -1.493
CHClCCl2 Trichloroethylene 8.294 9.751 -1.457
CH3Br methyl bromide 4.172 5.610 -1.438
C16H10 Pyrene 28.287 29.720 -1.433
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.748 8.150 -1.402
BrCN Cyanogen bromide 4.438 5.824 -1.385
Cl Chlorine atom 0.824 2.180 -1.356
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.651 8.000 -1.350
(CH3)3CC(CH3)3 tetramethylbutane 14.289 15.610 -1.321
CH3CHCl2 Ethane, 1,1-dichloro- 6.842 8.161 -1.319
(CH3)3CC(CH3)3 tetramethylbutane 14.305 15.610 -1.305
CH3CH2Cl Ethyl chloride 5.286 6.590 -1.303
H2S Hydrogen sulfide 2.346 3.631 -1.284
CF2Cl2 difluorodichloromethane 5.095 6.370 -1.275
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.246 6.499 -1.253
CH3SCH3 Dimethyl sulfide 6.307 7.550 -1.243
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.280 6.499 -1.220
C5H11Cl Pentane, 1-chloro- 10.803 12.000 -1.197
CH2CCl2 Ethene, 1,1-dichloro- 6.640 7.830 -1.190
PF3 Phosphorus trifluoride 3.229 4.414 -1.185
C2H4S Thiirane 5.726 6.910 -1.184
CH2CHCHCH2 1,3-Butadiene 7.711 8.881 -1.170
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.845 8.000 -1.155
HCl Hydrogen chloride 1.362 2.515 -1.153
CF3Br Bromotrifluoromethane 4.519 5.650 -1.132
CH3CH2SH ethanethiol 6.270 7.380 -1.109
CH3Cl Methyl chloride 3.318 4.416 -1.098
OCS Carbonyl sulfide 4.019 5.090 -1.071
CH2ClCH2OH 2-Chloroethanol 5.815 6.880 -1.066
CH3CH2SH ethanethiol 6.338 7.380 -1.042
CH2FCl fluorochloromethane 3.469 4.509 -1.041
C14H10 Anthracene 25.673 26.700 -1.027
Ar Argon atom 0.641 1.664 -1.023
CF3Cl Methane, chlorotrifluoro- 3.631 4.650 -1.020
C2H6O2S Dimethyl sulfone 7.432 8.401 -0.968
Si2H6 disilane 8.444 9.410 -0.966
C5H12 Propane, 2,2-dimethyl- 9.300 10.240 -0.940
C6H5OCH3 Anisole 12.162 13.100 -0.938
C2H8N2 Ethylenediamine 6.296 7.200 -0.904
O3 Ozone 2.205 3.079 -0.874
CH3CCH propyne 4.681 5.550 -0.869
C6H15N triethylamine 12.511 13.380 -0.868
C6H5CHO benzaldehyde 11.937 12.800 -0.864
CHF2Cl difluorochloromethane 3.588 4.440 -0.852
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.034 9.879 -0.845
C5H5N Pyridine 8.673 9.493 -0.820
C9H20 Nonane 16.552 17.370 -0.818
CH3CH(NH2)CH3 2-Propanamine 6.956 7.769 -0.813
CH3SOCH3 Dimethyl sulfoxide 7.169 7.969 -0.800
C2H2 Acetylene 2.692 3.487 -0.795
NH2CH2CH2CH3 1-Propanamine 6.909 7.700 -0.790
SiH4 Silane 3.988 4.777 -0.790
SiH4 Silane 3.988 4.777 -0.790
CH2CO Ketene 3.610 4.400 -0.790
N2H4 Hydrazine 2.675 3.460 -0.785
C6H5F Fluorobenzene 9.421 10.200 -0.779
SeF6 Selenium hexafluoride 4.544 5.320 -0.776
C6H10O cyclohexanone 10.299 11.061 -0.762
SO2 Sulfur dioxide 3.122 3.882 -0.761
C2N2 Cyanogen 4.267 5.015 -0.748
C2H6O2 1,2-Ethanediol 4.970 5.710 -0.740
C6H5OH phenol 10.170 10.909 -0.739
C4H10O Methyl propyl ether 8.125 8.860 -0.735
C4H4O Furan 6.496 7.230 -0.734
C3H8O2 Methane, dimethoxy- 6.969 7.700 -0.731
C5H8O Cyclopentanone 8.520 9.250 -0.730
C4H5N Pyrrole 7.223 7.940 -0.716
CH3CH2NH2 Ethylamine 5.156 5.870 -0.713
CH3CH2COOH Propanoic Acid 6.250 6.960 -0.710
CH3CCCH3 2-Butyne 6.775 7.480 -0.706
C5H10O 3-Pentanone 9.239 9.930 -0.691
GeF4 Germanium tetrafluoride 3.361 4.050 -0.689
C10H8 naphthalene 16.717 17.400 -0.683
C4H4N2O2 Uracil 9.412 10.090 -0.678
C5H10O 3-Pentanone 9.253 9.930 -0.677
CH3COCH2CH3 2-Butanone 7.518 8.190 -0.672
C6H10 1-Hexyne 10.232 10.900 -0.668
CH3COCH2CH3 2-Butanone 7.523 8.190 -0.667
C3H7NO dimethylformamide 7.144 7.809 -0.665
C5H10 Cyclopentane 8.506 9.170 -0.664
C5H10 Cyclopentane 8.506 9.170 -0.664
C6H5Cl chlorobenzene 11.197 11.861 -0.663
C6H12 hex-1-ene 10.988 11.650 -0.662
C6H12 hex-1-ene 10.988 11.650 -0.662
C5H12O Propane, 1-ethoxy- 10.018 10.680 -0.662
PH3 Phosphine 3.578 4.237 -0.658
C5H10 2-Pentene, (E)- 9.184 9.839 -0.656
SF6 Sulfur Hexafluoride 3.835 4.490 -0.655
NO2 Nitrogen dioxide 2.263 2.910 -0.647
C6H4Cl2 1,3-dichlorobenzene 13.084 13.729 -0.645
CH3OCH3 Dimethyl ether 4.524 5.160 -0.636
C3H8O3 1,2,3-Propanetriol 7.231 7.860 -0.629
C4H6O2 2,3-Butanedione 7.572 8.201 -0.629
C5H10O 2-Pentanone 9.302 9.930 -0.628
CH3COOH Acetic acid 4.525 5.149 -0.624
C5H10O 2-Pentanone 9.308 9.930 -0.621
C5H11N Piperidine 9.700 10.320 -0.619
CH3CH2OH Ethanol 4.501 5.112 -0.612
C2H4 Ethylene 3.579 4.188 -0.609
C2H4 Ethylene 3.579 4.188 -0.609
CHOCH2CH2CH3 Butanal 7.573 8.180 -0.607
NH3 Ammonia 1.502 2.103 -0.601
N2O Nitrous oxide 2.397 2.998 -0.600
C6H5CHCH2 Styrene 13.810 14.409 -0.599
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.454 8.049 -0.596
C6H4O2 parabenzoquinone 10.634 11.229 -0.595
C6H4O2 parabenzoquinone 10.638 11.229 -0.592
H Hydrogen atom 0.077 0.667 -0.590
H Hydrogen atom 0.077 0.667 -0.590
CH2F2 Methane, difluoro- 2.171 2.761 -0.590
NF3 Nitrogen trifluoride 2.226 2.810 -0.584
CHONH2 formamide 3.499 4.080 -0.581
CHONH2 formamide 3.499 4.080 -0.580
CHONH2 formamide 3.499 4.080 -0.580
CH2CHCHO Acrolein 5.801 6.379 -0.579
C2H5CN ethyl cyanide 5.664 6.240 -0.576
C5H12 Pentane 9.307 9.879 -0.573
C4H8O Furan, tetrahydro- 7.308 7.880 -0.572
SiF4 Silicon tetrafluoride 2.747 3.319 -0.572
C2H4O Ethylene oxide 3.859 4.431 -0.572
CH3CH2CH2CH3 Butane 7.451 8.020 -0.569
CHOCHCHCH3 2-Butenal 7.935 8.500 -0.565
CH3NO2 Methane, nitro- 4.235 4.800 -0.565
CHF3 Methane, trifluoro- 2.238 2.801 -0.563
CF4 Carbon tetrafluoride 2.266 2.824 -0.558
C4H4O2 2-Oxetanone, 4-methylene- 7.443 8.000 -0.557
CH3CH2CHO Propanal 5.799 6.350 -0.551
C5H11N Piperidine 9.770 10.320 -0.550
H2O Water 0.955 1.501 -0.546
C6H6 Benzene 9.415 9.959 -0.545
HCN Hydrogen cyanide 2.052 2.593 -0.541
C4H2 Diacetylene 6.270 6.811 -0.540
H2CO Formaldehyde 2.231 2.770 -0.539
C Carbon atom 1.222 1.760 -0.538
C6H5NH2 aniline 11.045 11.581 -0.535
C4H10O 1-Butanol 8.037 8.570 -0.533
C4H10O 2-Butanol, (.+/-.)- 8.039 8.570 -0.530
CH3OH Methyl alcohol 2.681 3.210 -0.529
CH3COOCH3 methyl acetate 6.285 6.811 -0.526
C6H14 Hexane 11.104 11.630 -0.525
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.359 7.880 -0.522
CH3OCHO methyl formate 4.540 5.050 -0.510
C8H18 Octane 14.730 15.239 -0.510
BF3 Borane, trifluoro- 1.912 2.420 -0.508
CH3CF3 Ethane, 1,1,1-trifluoro- 3.892 4.400 -0.508
HCOOC2H5 Ethyl formate 6.373 6.880 -0.507
B Boron atom 2.523 3.030 -0.507
C4H8O2 1,4-Dioxane 7.925 8.430 -0.505
C4H4S Thiophene 8.508 9.010 -0.502
C3H7OC3H7 di-n-propyl ether 11.717 12.219 -0.502
C4H10O Ethoxy ethane 8.229 8.730 -0.501
O2 Oxygen diatomic 1.065 1.562 -0.496
O2 Oxygen diatomic 1.065 1.562 -0.496
C3H6 Cyclopropane 5.148 5.640 -0.492
CH2CHCH3 Propene 5.498 5.990 -0.491
C4H8O2 Ethyl acetate 8.129 8.620 -0.491
HCOOH Formic acid 2.830 3.319 -0.490
CH2CHCH2CH3 1-Butene 7.341 7.830 -0.489
CH2CHCH2CH2CH3 1-pentene 9.164 9.650 -0.486
CH3CH(CH3)CH3 Isobutane 7.530 8.009 -0.480
CH3NH2 methyl amine 3.276 3.754 -0.477
CH3COCH3 Acetone 5.802 6.270 -0.467
CH3COCH3 Acetone 5.803 6.270 -0.467
C7H16 heptane 12.911 13.371 -0.460
C3H7ONO Propyl nitrite 8.044 8.500 -0.456
C3H7ONO Propyl nitrite 8.044 8.500 -0.456
O Oxygen atom 0.363 0.802 -0.439
C6H5CH3 toluene 11.429 11.861 -0.432
PF5 Phosphorus pentafluoride 3.226 3.650 -0.424
N Nitrogen atom 0.678 1.100 -0.422
CO2 Carbon dioxide 2.086 2.507 -0.421
CH3CHCHCH3 2-Butene, (E)- 7.461 7.880 -0.420
C3H7OH 1-Propanol 6.255 6.670 -0.415
O2 Oxygen diatomic 1.150 1.562 -0.412
CH3F Methyl fluoride 2.131 2.540 -0.409
CH3F Methyl fluoride 2.131 2.540 -0.409
NO Nitric oxide 1.290 1.698 -0.408
C3H7OC3H7 di-n-propyl ether 11.813 12.219 -0.406
CH3CN Acetonitrile 3.884 4.280 -0.395
C3H6O3 1,3,5-Trioxane 6.626 7.020 -0.393
C4H5N (E)-2-Butenenitrile 7.809 8.201 -0.392
C2H6 Ethane 3.843 4.226 -0.383
C5H9N Propanenitrile, 2,2-dimethyl- 9.219 9.591 -0.371
CH3CHOHCH3 Isopropyl alcohol 6.310 6.670 -0.360
HD Deuterium hydride 0.439 0.791 -0.352
H2 Hydrogen diatomic 0.439 0.787 -0.349
F2 Fluorine diatomic 0.813 1.160 -0.347
D2 Deuterium diatomic 0.439 0.783 -0.344
F Fluorine atom 0.219 0.557 -0.338
HF Hydrogen fluoride 0.479 0.800 -0.322
CH2CCH2 allene 5.370 5.690 -0.320
FCN Cyanogen fluoride 2.230 2.550 -0.320
CH4 Methane 2.143 2.448 -0.305
C2H6 Ethane 3.931 4.226 -0.295
C2H5SC2H5 Diethyl sulfide 10.257 10.549 -0.292
CH3NHCH3 Dimethylamine 5.156 5.447 -0.292
C6H5NO2 Nitrobenzene 11.969 12.259 -0.290
CO Carbon monoxide 1.689 1.953 -0.264
N2 Nitrogen diatomic 1.449 1.710 -0.261
N2 Nitrogen diatomic 1.449 1.710 -0.261
CH3CHO Acetaldehyde 4.083 4.278 -0.196
C3H8 Propane 5.735 5.921 -0.187
He Helium atom 0.065 0.208 -0.143
H2+ Hydrogen cation 0.331 0.469 -0.139
H2+ Hydrogen cation 0.331 0.469 -0.139
C3H2N2 Malononitrile 5.657 5.790 -0.132
CH3COCH3 Acetone 6.200 6.270 -0.070
N(CH3)3 Trimethylamine 7.051 7.076 -0.024
C6H5CN phenyl cyanide 11.959 11.981 -0.022
CO Carbon monoxide 1.965 1.953 0.012
C5H8 Spiropentane 8.354 8.049 0.305
C5H12 Butane, 2-methyl- 9.253 8.770 0.484
C12H10 biphenyl 20.208 19.640 0.568
Be Beryllium atom 6.952 5.600 1.352
C10H8 Azulene 18.326 15.520 2.806
C10H8 Azulene 18.327 15.520 2.807
MgO magnesium oxide 5.119 1.750 3.369
CaO Calcium monoxide 11.597 2.841 8.757