National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for HF/TZVP

species name calculated experimental difference
HCCCl Chloroacetylene 4.049    
Li Lithium atom 7.407 24.330 -16.923
NaLi lithium sodium 27.975 39.999 -12.024
TiCl4 Titanium tetrachloride 10.536 15.001 -4.465
CH3CHClCH2CH3 Butane, 2-chloro- 8.295 12.499 -4.204
PBr3 Phosphorus tribromide 10.536 14.380 -3.844
C16H10 Pyrene 26.158 29.720 -3.562
PCl3 Phosphorus trichloride 7.270 10.634 -3.364
AsCl3 Arsenous trichloride 8.091 11.370 -3.280
SiCl4 Silane, tetrachloro- 8.006 11.269 -3.264
CHBr3 bromoform 8.756 11.840 -3.084
C14H10 Anthracene 23.678 26.700 -3.022
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.312 11.301 -2.988
BCl3 Borane, trichloro- 5.866 8.700 -2.834
CCl3CHO trichloroacetaldehyde 7.908 10.500 -2.592
C5H12O 1-Pentanol 8.993 11.581 -2.588
CCl4 Carbon tetrachloride 7.437 10.002 -2.566
CH2ClCHCl2 1,1,2-trichloroethane 7.723 10.260 -2.538
(CH3)3CC(CH3)3 tetramethylbutane 13.203 15.610 -2.407
(CH3)3CC(CH3)3 tetramethylbutane 13.231 15.610 -2.379
CH3CCl3 Ethane, 1,1,1-trichloro- 7.807 10.120 -2.312
CSe2 Carbon diselenide 9.013 11.269 -2.256
CFCl3 Trichloromonofluoromethane 6.020 8.249 -2.229
CHCl3 Chloroform 5.930 8.129 -2.199
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.219 8.401 -2.182
CH2Cl2 Methylene chloride 4.488 6.659 -2.171
C9H20 Nonane 15.251 17.370 -2.119
CS2 Carbon disulfide 6.644 8.749 -2.105
C6H15N triethylamine 11.323 13.380 -2.056
CHFCl2 fluorodichloromethane 4.563 6.611 -2.047
CHClCCl2 Trichloroethylene 7.735 9.751 -2.015
C5H11Cl Pentane, 1-chloro- 9.986 12.000 -2.014
CCl2O Phosgene 4.780 6.790 -2.010
Br2 Bromine diatomic 4.478 6.431 -1.953
CH2CHCHCH2 1,3-Butadiene 6.928 8.881 -1.953
C2H6O2S Dimethyl sulfone 6.517 8.401 -1.884
Cl2 Chlorine diatomic 2.737 4.610 -1.873
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.163 8.030 -1.868
CH3CHCl2 Ethane, 1,1-dichloro- 6.330 8.161 -1.830
C6H5OCH3 Anisole 11.281 13.100 -1.819
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.340 8.150 -1.810
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.198 8.000 -1.802
SeF6 Selenium hexafluoride 3.518 5.320 -1.801
CF2Cl2 difluorodichloromethane 4.596 6.370 -1.774
H2Se Hydrogen selenide 3.007 4.770 -1.763
C6H5CHO benzaldehyde 11.060 12.800 -1.740
C10H8 naphthalene 15.683 17.400 -1.717
Na Sodium atom 22.403 24.110 -1.706
BrCN Cyanogen bromide 4.128 5.824 -1.696
C4H4N2O2 Uracil 8.402 10.090 -1.687
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.826 6.499 -1.673
CH3CH2Cl Ethyl chloride 4.931 6.590 -1.659
C8H18 Octane 13.583 15.239 -1.656
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.345 8.000 -1.656
Si2H6 disilane 7.756 9.410 -1.654
C5H12 Propane, 2,2-dimethyl- 8.588 10.240 -1.651
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.851 6.499 -1.649
CH3SCH3 Dimethyl sulfide 5.925 7.550 -1.625
Br Bromine atom 1.429 3.050 -1.621
HBr hydrogen bromide 2.007 3.616 -1.609
CH3Br methyl bromide 4.008 5.610 -1.602
CF3Br Bromotrifluoromethane 4.049 5.650 -1.602
C6H10O cyclohexanone 9.460 11.061 -1.601
C5H12O Propane, 1-ethoxy- 9.101 10.680 -1.579
CH2CCl2 Ethene, 1,1-dichloro- 6.256 7.830 -1.574
PF3 Phosphorus trifluoride 2.843 4.414 -1.571
C3H7OC3H7 di-n-propyl ether 10.675 12.219 -1.544
CH3SOCH3 Dimethyl sulfoxide 6.426 7.969 -1.543
CH2ClCH2OH 2-Chloroethanol 5.349 6.880 -1.531
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.355 9.879 -1.525
C2H8N2 Ethylenediamine 5.685 7.200 -1.515
C6H4Cl2 1,3-dichlorobenzene 12.223 13.729 -1.506
C3H8O2 Methane, dimethoxy- 6.197 7.700 -1.502
CH3CH2SH ethanethiol 5.884 7.380 -1.496
C5H10O 3-Pentanone 8.456 9.930 -1.474
C4H10O Methyl propyl ether 7.388 8.860 -1.472
C3H7OC3H7 di-n-propyl ether 10.752 12.219 -1.467
C5H10O 3-Pentanone 8.464 9.930 -1.465
CH3CH2SH ethanethiol 5.919 7.380 -1.460
C7H16 heptane 11.920 13.371 -1.451
CF3Cl Methane, chlorotrifluoro- 3.206 4.650 -1.444
C3H7NO dimethylformamide 6.371 7.809 -1.439
C6H10 1-Hexyne 9.464 10.900 -1.437
C5H11N Piperidine 8.884 10.320 -1.435
C6H5CHCH2 Styrene 12.976 14.409 -1.434
CH2CHCHCH2 1,3-Butadiene 7.449 8.881 -1.432
C5H10O 2-Pentanone 8.503 9.930 -1.427
GeF4 Germanium tetrafluoride 2.627 4.050 -1.423
C5H10O 2-Pentanone 8.507 9.930 -1.423
SF6 Sulfur Hexafluoride 3.069 4.490 -1.421
C2H4S Thiirane 5.491 6.910 -1.419
CH3CH(NH2)CH3 2-Propanamine 6.354 7.769 -1.415
C5H8O Cyclopentanone 7.839 9.250 -1.411
C3H8O3 1,2,3-Propanetriol 6.458 7.860 -1.402
C5H11N Piperidine 8.932 10.320 -1.387
C6H5OH phenol 9.525 10.909 -1.384
H2S Hydrogen sulfide 2.253 3.631 -1.378
NH2CH2CH2CH3 1-Propanamine 6.324 7.700 -1.375
C6H14 Hexane 10.261 11.630 -1.368
Cl Chlorine atom 0.815 2.180 -1.365
C6H12 hex-1-ene 10.287 11.650 -1.363
C6H12 hex-1-ene 10.287 11.650 -1.363
CH3CH2COOH Propanoic Acid 5.610 6.960 -1.350
C4H8O2 1,4-Dioxane 7.096 8.430 -1.334
C4H8O2 Ethyl acetate 7.290 8.620 -1.330
C4H6O2 2,3-Butanedione 6.875 8.201 -1.325
CH2FCl fluorochloromethane 3.184 4.509 -1.325
CH3COCH2CH3 2-Butanone 6.866 8.190 -1.324
CH3COCH2CH3 2-Butanone 6.870 8.190 -1.320
C3H7ONO Propyl nitrite 7.186 8.500 -1.314
C3H7ONO Propyl nitrite 7.186 8.500 -1.314
C6H5NH2 aniline 10.284 11.581 -1.297
C6H5F Fluorobenzene 8.910 10.200 -1.290
C6H5Cl chlorobenzene 10.580 11.861 -1.281
C4H10O Ethoxy ethane 7.455 8.730 -1.274
C6H4O2 parabenzoquinone 9.958 11.229 -1.272
C5H12 Pentane 8.613 9.879 -1.266
CH3Cl Methyl chloride 3.151 4.416 -1.265
C5H10 Cyclopentane 7.909 9.170 -1.261
OCS Carbonyl sulfide 3.830 5.090 -1.261
CHOCH2CH2CH3 Butanal 6.921 8.180 -1.259
C5H10 Cyclopentane 7.912 9.170 -1.257
C5H5N Pyridine 8.236 9.493 -1.257
C6H4O2 parabenzoquinone 9.979 11.229 -1.251
CH3CCCH3 2-Butyne 6.230 7.480 -1.250
C5H10 2-Pentene, (E)- 8.597 9.839 -1.242
C2H6O2 1,2-Ethanediol 4.473 5.710 -1.237
C4H10O 2-Butanol, (.+/-.)- 7.340 8.570 -1.230
CHF2Cl difluorochloromethane 3.211 4.440 -1.229
C4H10O 1-Butanol 7.352 8.570 -1.218
HCl Hydrogen chloride 1.312 2.515 -1.203
C6H5NO2 Nitrobenzene 11.061 12.259 -1.198
C4H8O Furan, tetrahydro- 6.684 7.880 -1.196
CHOCHCHCH3 2-Butenal 7.306 8.500 -1.194
CH3COOCH3 methyl acetate 5.619 6.811 -1.192
HCOOC2H5 Ethyl formate 5.693 6.880 -1.187
CH3CH2NH2 Ethylamine 4.699 5.870 -1.171
CH3CCH propyne 4.389 5.550 -1.161
C4H4O2 2-Oxetanone, 4-methylene- 6.840 8.000 -1.161
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.893 8.049 -1.156
C3H6O3 1,3,5-Trioxane 5.871 7.020 -1.149
CH3COOH Acetic acid 4.021 5.149 -1.128
C4H4O Furan 6.117 7.230 -1.113
C2N2 Cyanogen 3.903 5.015 -1.111
SiH4 Silane 3.669 4.777 -1.108
SiH4 Silane 3.669 4.777 -1.108
C4H5N Pyrrole 6.834 7.940 -1.106
CH3CH2CH2CH3 Butane 6.917 8.020 -1.103
SiF4 Silicon tetrafluoride 2.225 3.319 -1.094
CH3OCH3 Dimethyl ether 4.089 5.160 -1.071
C5H9N Propanenitrile, 2,2-dimethyl- 8.521 9.591 -1.070
CH3CONH2 Acetamide 4.603 5.670 -1.066
CH3CH2CHO Propanal 5.291 6.350 -1.059
SO2 Sulfur dioxide 2.827 3.882 -1.055
C6H5CH3 toluene 10.810 11.861 -1.051
C4H2 Diacetylene 5.760 6.811 -1.051
CH3CH(CH3)CH3 Isobutane 6.969 8.009 -1.040
PF5 Phosphorus pentafluoride 2.611 3.650 -1.039
C2H5SC2H5 Diethyl sulfide 9.516 10.549 -1.033
Ar Argon atom 0.634 1.664 -1.030
CHONH2 formamide 3.050 4.080 -1.030
CHONH2 formamide 3.050 4.080 -1.030
CHONH2 formamide 3.050 4.080 -1.030
CH2CHCH2CH2CH3 1-pentene 8.621 9.650 -1.029
CH3OCHO methyl formate 4.025 5.050 -1.025
CH3CH2OH Ethanol 4.098 5.112 -1.014
N2H4 Hydrazine 2.446 3.460 -1.014
C2H5CN ethyl cyanide 5.247 6.240 -0.993
CH3COCH3 Acetone 5.281 6.270 -0.989
CH3COCH3 Acetone 5.282 6.270 -0.988
CH2CO Ketene 3.423 4.400 -0.977
C4H5N (E)-2-Butenenitrile 7.242 8.201 -0.959
CH3COCH3 Acetone 5.313 6.270 -0.956
C3H7OH 1-Propanol 5.718 6.670 -0.952
C6H6 Benzene 9.013 9.959 -0.947
CH3CF3 Ethane, 1,1,1-trifluoro- 3.454 4.400 -0.946
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.948 7.880 -0.933
NF3 Nitrogen trifluoride 1.881 2.810 -0.929
C4H4S Thiophene 8.083 9.010 -0.926
CH2CHCHO Acrolein 5.456 6.379 -0.923
CH3CHOHCH3 Isopropyl alcohol 5.747 6.670 -0.923
CF4 Carbon tetrafluoride 1.914 2.824 -0.910
CH3NO2 Methane, nitro- 3.896 4.800 -0.904
CHF3 Methane, trifluoro- 1.917 2.801 -0.884
CH2CHCH2CH3 1-Butene 6.947 7.830 -0.883
C2H4O Ethylene oxide 3.553 4.431 -0.878
C2H2 Acetylene 2.614 3.487 -0.872
HCOOH Formic acid 2.457 3.319 -0.863
CH3CHCHCH3 2-Butene, (E)- 7.019 7.880 -0.861
CH2F2 Methane, difluoro- 1.914 2.761 -0.847
BF3 Borane, trifluoro- 1.578 2.420 -0.841
PH3 Phosphine 3.405 4.237 -0.831
N2O Nitrous oxide 2.200 2.998 -0.797
C3H6 Cyclopropane 4.844 5.640 -0.796
C12H10 biphenyl 18.846 19.640 -0.794
C6H5CN phenyl cyanide 11.191 11.981 -0.790
NO2 Nitrogen dioxide 2.133 2.910 -0.777
O3 Ozone 2.309 3.079 -0.770
CH3OH Methyl alcohol 2.440 3.210 -0.769
CH3NHCH3 Dimethylamine 4.694 5.447 -0.753
CH3NH2 methyl amine 3.016 3.754 -0.738
CH2CHCH3 Propene 5.257 5.990 -0.732
H2CO Formaldehyde 2.040 2.770 -0.730
NH3 Ammonia 1.379 2.103 -0.724
N(CH3)3 Trimethylamine 6.377 7.076 -0.699
CH3CN Acetonitrile 3.603 4.280 -0.677
C2H4 Ethylene 3.520 4.188 -0.668
C2H4 Ethylene 3.520 4.188 -0.668
H2O Water 0.850 1.501 -0.651
HCN Hydrogen cyanide 1.944 2.593 -0.649
CO2 Carbon dioxide 1.866 2.507 -0.641
C2H6 Ethane 3.607 4.226 -0.619
CH3F Methyl fluoride 1.948 2.540 -0.592
CH3F Methyl fluoride 1.948 2.540 -0.592
C3H8 Propane 5.330 5.921 -0.592
H Hydrogen atom 0.076 0.667 -0.590
H Hydrogen atom 0.076 0.667 -0.590
CH3CHO Acetaldehyde 3.699 4.278 -0.579
C3H2N2 Malononitrile 5.236 5.790 -0.554
C2H6 Ethane 3.677 4.226 -0.550
FCN Cyanogen fluoride 2.024 2.550 -0.526
O2 Oxygen diatomic 1.049 1.562 -0.513
O2 Oxygen diatomic 1.049 1.562 -0.513
NO Nitric oxide 1.224 1.698 -0.475
O Oxygen atom 0.356 0.802 -0.446
CH4 Methane 2.016 2.448 -0.432
CH2CCH2 allene 5.264 5.690 -0.426
CO Carbon monoxide 1.530 1.953 -0.423
C Carbon atom 1.345 1.760 -0.415
CO Carbon monoxide 1.553 1.953 -0.400
HF Hydrogen fluoride 0.425 0.800 -0.375
HD Deuterium hydride 0.421 0.791 -0.369
H2 Hydrogen diatomic 0.421 0.787 -0.366
D2 Deuterium diatomic 0.421 0.783 -0.362
F2 Fluorine diatomic 0.802 1.160 -0.358
O2 Oxygen diatomic 1.208 1.562 -0.354
N Nitrogen atom 0.747 1.100 -0.353
F Fluorine atom 0.208 0.557 -0.349
N2 Nitrogen diatomic 1.368 1.710 -0.342
N2 Nitrogen diatomic 1.368 1.710 -0.342
B Boron atom 2.761 3.030 -0.269
C5H8 Spiropentane 7.801 8.049 -0.248
C5H12 Butane, 2-methyl- 8.561 8.770 -0.209
H2+ Hydrogen cation 0.317 0.469 -0.153
H2+ Hydrogen cation 0.317 0.469 -0.153
He Helium atom 0.065 0.208 -0.143
Be Beryllium atom 7.363 5.600 1.763
C10H8 Azulene 17.353 15.520 1.833
C10H8 Azulene 17.652 15.520 2.132
MgO magnesium oxide 7.250 1.750 5.500
CaO Calcium monoxide 21.161 2.841 18.321