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Comparison of polarizabilities for HF/daug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.876    
ClF3 Chlorine trifluoride 3.616 7.483 -3.868
CH3CHClCH2CH3 Butane, 2-chloro- 9.207 12.499 -3.292
SiH3Cl chlorosilane 5.889 9.113 -3.224
ClF3 Chlorine trifluoride 4.379 7.483 -3.104
CH2ClCH2CH3 Propane, 1-chloro- 7.520 10.000 -2.480
CH2ClCH2CH3 Propane, 1-chloro- 7.620 10.000 -2.380
TiCl4 Titanium tetrachloride 12.641 15.001 -2.360
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.338 11.301 -1.962
(CH3)3CC(CH3)3 tetramethylbutane 13.697 15.610 -1.913
C6H5Br bromobenzene 13.034 14.700 -1.666
BeH2 beryllium dihydride 2.835 4.340 -1.505
C6H15N triethylamine 11.939 13.380 -1.441
C2H6O2S Dimethyl sulfone 7.093 8.401 -1.307
CH2CHCHCH2 1,3-Butadiene 7.586 8.881 -1.295
N2O4 Dinitrogen tetroxide 5.205 6.495 -1.290
C5H12 Propane, 2,2-dimethyl- 8.987 10.240 -1.252
C6H12 Cyclohexane 9.802 11.000 -1.198
C10H16 adamantane 14.775 15.930 -1.155
C6H12 Cyclohexane 9.856 11.000 -1.144
C6H10O cyclohexanone 9.922 11.061 -1.139
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.765 17.886 -1.121
SeF6 Selenium hexafluoride 4.249 5.320 -1.071
BCl3 Borane, trichloro- 7.652 8.700 -1.048
GeCl4 Germanium Tetrachloride 11.446 12.490 -1.044
C3H8O2 Methane, dimethoxy- 6.691 7.700 -1.009
PBr3 Phosphorus tribromide 13.398 14.380 -0.982
PF3 Phosphorus trifluoride 3.440 4.414 -0.974
C5H11N Piperidine 9.349 10.320 -0.970
C5H8O Cyclopentanone 8.290 9.250 -0.959
C5H10O 3-Pentanone 8.981 9.930 -0.949
C5H10 Cyclopentane 8.242 9.170 -0.928
C5H11N Piperidine 9.402 10.320 -0.917
CH3CH(NH2)CH3 2-Propanamine 6.859 7.769 -0.910
PCl3 Phosphorus trichloride 9.728 10.634 -0.906
CH3CH2CH2CN Butanenitrile 7.497 8.400 -0.903
C3H7NO dimethylformamide 6.923 7.809 -0.886
C5H10O 2-Pentanone 9.045 9.930 -0.885
C5H10O 2-Pentanone 9.045 9.930 -0.885
CH3CHBrCH3 i-propyl bromide 8.721 9.600 -0.879
C3H7NO dimethylformamide 6.951 7.809 -0.858
C3H7NO dimethylformamide 6.952 7.809 -0.857
AsCl3 Arsenous trichloride 10.520 11.370 -0.850
C4H4N2O2 Uracil 9.240 10.090 -0.849
CH3COCH2CH3 2-Butanone 7.344 8.190 -0.846
CH3COCH2CH3 2-Butanone 7.345 8.190 -0.845
C3H8O2 Methane, dimethoxy- 6.865 7.700 -0.835
NH2CH2CH2CH3 1-Propanamine 6.866 7.700 -0.833
C2H8N2 Ethylenediamine 6.370 7.200 -0.830
C4H8O2 1,4-Dioxane 7.606 8.430 -0.825
CCl3CHO trichloroacetaldehyde 9.681 10.500 -0.820
CH3CH2COOH Propanoic Acid 6.145 6.960 -0.815
HCCCl Chloroacetylene 5.256 6.070 -0.814
C6H5CHO benzaldehyde 11.994 12.800 -0.806
C5H12 Pentane 9.075 9.879 -0.804
C4H8O Furan, tetrahydro- 7.079 7.880 -0.801
GeF4 Germanium tetrafluoride 3.265 4.050 -0.785
CHOCH2CH2CH3 Butanal 7.405 8.180 -0.775
Si2H6 disilane 8.642 9.410 -0.768
C4H6O2 2,3-Butanedione 7.435 8.201 -0.766
C4H6O2 2,3-Butanedione 7.435 8.201 -0.766
CH3SOCH3 Dimethyl sulfoxide 7.210 7.969 -0.759
C4H8O2 Ethyl acetate 7.882 8.620 -0.738
C4H10O 2-Butanol, (.+/-.)- 7.838 8.570 -0.732
C5H10 2-Pentene, (E)- 9.108 9.839 -0.731
C4H10O Ethoxy ethane 8.002 8.730 -0.727
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.686 8.401 -0.715
CH3CH2CH2CH3 Butane 7.309 8.020 -0.711
C3F8 perfluoropropane 5.817 6.525 -0.708
CH2CHCHCH2 1,3-Butadiene 8.176 8.881 -0.705
C3H8O3 1,2,3-Propanetriol 7.159 7.860 -0.700
CH3CH2Cl Ethyl chloride 5.900 6.590 -0.690
SF6 Sulfur Hexafluoride 3.805 4.490 -0.685
C4H10O 1-Butanol 7.886 8.570 -0.684
CH3CH2NH2 Ethylamine 5.197 5.870 -0.672
CHBr3 bromoform 11.169 11.840 -0.671
C4H10O 1-Butanol 7.901 8.570 -0.669
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.833 6.499 -0.666
C3H7ONO Propyl nitrite 7.834 8.500 -0.666
CH3CH(CH3)CH3 Isobutane 7.345 8.009 -0.664
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.219 9.879 -0.660
SiCl4 Silane, tetrachloro- 10.619 11.269 -0.650
C2H6O2 1,2-Ethanediol 5.062 5.710 -0.648
CH3CH2CH2CH3 Butane 7.372 8.020 -0.647
BrCN Cyanogen bromide 5.177 5.824 -0.647
HCOOC2H5 Ethyl formate 6.233 6.880 -0.647
CH3COOCH3 methyl acetate 6.170 6.811 -0.640
SO3 Sulfur trioxide 3.662 4.297 -0.636
CH3CH2CHO Propanal 5.718 6.350 -0.632
CH3COOH Acetic acid 4.521 5.149 -0.628
C2H3Br vinyl bromide 6.967 7.590 -0.623
C3H6O3 1,3,5-Trioxane 6.404 7.020 -0.616
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.437 8.049 -0.613
CH2ClCHCl2 1,1,2-trichloroethane 9.658 10.260 -0.602
CCl2O Phosgene 6.188 6.790 -0.602
CHOCHCHCH3 2-Butenal 7.901 8.500 -0.599
B Boron atom 2.436 3.030 -0.594
CH3OCH3 Dimethyl ether 4.566 5.160 -0.594
CS2 Carbon disulfide 8.156 8.749 -0.593
CH3SCH3 Dimethyl sulfide 6.969 7.550 -0.581
CH2Cl2 Methylene chloride 6.085 6.659 -0.575
CH3CH2OH Ethanol 4.544 5.112 -0.568
CF3CHF2 pentafluoroethane 4.061 4.623 -0.562
CH2CHCH2CH2CH3 1-pentene 9.093 9.650 -0.556
CF3CH2F 1,1,1,2-tetrafluoroethane 3.997 4.549 -0.552
CH3COCH3 Acetone 5.720 6.270 -0.550
CH3COCH3 Acetone 5.720 6.270 -0.550
C3H6 Cyclopropane 5.095 5.640 -0.545
CHCCH2CH3 1-Butyne 6.868 7.410 -0.542
Cl2CS Thiophosgene 9.031 9.573 -0.542
C6H4O2 parabenzoquinone 10.690 11.229 -0.539
C2H4S Thiirane 6.372 6.910 -0.538
C2F6 hexafluoroethane 4.133 4.668 -0.535
C4H4O2 2-Oxetanone, 4-methylene- 7.467 8.000 -0.534
C2H4O Ethylene oxide 3.900 4.431 -0.530
CH3CCl3 Ethane, 1,1,1-trichloro- 9.591 10.120 -0.529
CH3OCHO methyl formate 4.522 5.050 -0.528
CHFCl2 fluorodichloromethane 6.084 6.611 -0.527
C5H9N Propanenitrile, 2,2-dimethyl- 9.068 9.591 -0.523
CH3CCCH3 2-Butyne 6.961 7.480 -0.519
CH2CHCHO Acrolein 5.860 6.379 -0.519
C2H3Cl Ethene, chloro- 5.895 6.410 -0.516
SiF4 Silicon tetrafluoride 2.814 3.319 -0.505
F2SO Thionyl Fluoride 3.442 3.927 -0.485
SO2 Sulfur dioxide 3.405 3.882 -0.478
C5H5N Pyridine 9.020 9.493 -0.474
CH3CHOHCH3 Isopropyl alcohol 6.199 6.670 -0.471
C2H5CN ethyl cyanide 5.776 6.240 -0.464
C2N2 Cyanogen 4.551 5.015 -0.464
C3H7OH 1-Propanol 6.206 6.670 -0.463
CH3CONH2 Acetamide 5.210 5.670 -0.460
CH2ClCH2OH 2-Chloroethanol 6.421 6.880 -0.459
CHONH2 formamide 3.625 4.080 -0.455
CHONH2 formamide 3.625 4.080 -0.454
NF3 Nitrogen trifluoride 2.358 2.810 -0.452
CH3CH2SH ethanethiol 6.929 7.380 -0.450
CH3CH2SH ethanethiol 6.931 7.380 -0.449
CH3COCH3 Acetone 5.821 6.270 -0.449
C6H5OH phenol 10.461 10.909 -0.449
CH3CF3 Ethane, 1,1,1-trifluoro- 3.956 4.400 -0.443
CH2Br2 dibromomethane 8.245 8.680 -0.435
BBr3 Boron tribromide 10.917 11.351 -0.434
CF3Cl Methane, chlorotrifluoro- 4.218 4.650 -0.432
C6H5F Fluorobenzene 9.769 10.200 -0.431
C3H4N2 1H-Pyrazole 6.799 7.230 -0.431
CH2F2 Methane, difluoro- 2.331 2.761 -0.429
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.451 7.880 -0.429
CF3Br Bromotrifluoromethane 5.222 5.650 -0.428
CH2CHCH2CH2CH3 1-pentene 9.225 9.650 -0.424
CH3NO2 Methane, nitro- 4.376 4.800 -0.423
BF3 Borane, trifluoro- 2.000 2.420 -0.420
CSe2 Carbon diselenide 10.856 11.269 -0.414
N2H4 Hydrazine 3.046 3.460 -0.414
CHF3 Methane, trifluoro- 2.388 2.801 -0.413
HCOOH Formic acid 2.910 3.319 -0.409
CH3CCH propyne 5.143 5.550 -0.407
CH3CHCl2 Ethane, 1,1-dichloro- 7.763 8.161 -0.397
PF5 Phosphorus pentafluoride 3.262 3.650 -0.388
C4H4O Furan 6.844 7.230 -0.386
SiH4 Silane 4.394 4.777 -0.384
CF4 Carbon tetrafluoride 2.443 2.824 -0.382
CH3CHCHCH3 2-Butene, (E)- 7.507 7.880 -0.373
N2O Nitrous oxide 2.626 2.998 -0.372
CH2CO Ketene 4.035 4.400 -0.364
NO2 Nitrogen dioxide 2.546 2.910 -0.364
B2H6 Diborane 4.754 5.115 -0.362
HCOOH Formic acid 2.958 3.319 -0.361
H2CO Formaldehyde 2.421 2.770 -0.348
CH3OH Methyl alcohol 2.863 3.210 -0.346
C4H5N (E)-2-Butenenitrile 7.858 8.201 -0.342
O3 Ozone 2.743 3.079 -0.336
CH2CHCHO Acrolein 6.043 6.379 -0.336
CH3Br methyl bromide 5.277 5.610 -0.333
CH2CHCH2CH3 1-Butene 7.499 7.830 -0.331
CFCl3 Trichloromonofluoromethane 7.934 8.249 -0.315
AsH3 Arsine 5.156 5.468 -0.312
CH2FCl fluorochloromethane 4.202 4.509 -0.308
C3H4N2 1H-Imidazole 6.785 7.090 -0.305
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.725 8.030 -0.305
CH3CH2CH2Br n-propyl bromide 8.771 9.070 -0.299
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.702 8.000 -0.298
CF2Cl2 difluorodichloromethane 6.072 6.370 -0.298
H2Se Hydrogen selenide 4.485 4.770 -0.285
C6H5NH2 aniline 11.300 11.581 -0.281
C2H5Br Ethyl bromide 7.014 7.280 -0.266
H2O Water 1.238 1.501 -0.263
CH3NH2 methyl amine 3.512 3.754 -0.242
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.910 8.150 -0.240
C3H8 Propane 5.683 5.921 -0.239
CH3NHCH3 Dimethylamine 5.209 5.447 -0.239
C4H5N Pyrrole 7.708 7.940 -0.231
CH3F Methyl fluoride 2.310 2.540 -0.230
CO2 Carbon dioxide 2.278 2.507 -0.230
C2H6 Ethane 3.997 4.226 -0.229
CCl4 Carbon tetrachloride 9.776 10.002 -0.226
CH2CHCH3 Propene 5.767 5.990 -0.223
CHF2Cl difluorochloromethane 4.221 4.440 -0.219
NH3 Ammonia 1.886 2.103 -0.217
C2H6 Ethane 4.010 4.226 -0.216
CH3Cl Methyl chloride 4.200 4.416 -0.216
OCS Carbonyl sulfide 4.876 5.090 -0.214
HCN Hydrogen cyanide 2.393 2.593 -0.200
C2H5F fluoroethane 3.966 4.164 -0.198
CH3CN Acetonitrile 4.092 4.280 -0.188
Cl2 Chlorine diatomic 4.426 4.610 -0.184
CHCl3 Chloroform 7.948 8.129 -0.181
C6H5CH3 toluene 11.680 11.861 -0.181
HBr hydrogen bromide 3.437 3.616 -0.179
P4 Phosphorus tetramer 13.411 13.589 -0.178
CH3CHO Acetaldehyde 4.105 4.278 -0.173
CO Carbon monoxide 1.795 1.953 -0.158
N(CH3)3 Trimethylamine 6.925 7.076 -0.151
C2H4 Ethylene 4.057 4.188 -0.131
O2 Oxygen diatomic 1.436 1.562 -0.126
O2 Oxygen diatomic 1.436 1.562 -0.126
NO Nitric oxide 1.574 1.698 -0.124
C2H2 Acetylene 3.365 3.487 -0.122
H2S Hydrogen sulfide 3.519 3.631 -0.112
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.898 8.000 -0.102
CH2CCl2 Ethene, 1,1-dichloro- 7.728 7.830 -0.102
CH4 Methane 2.349 2.448 -0.099
HF Hydrogen fluoride 0.716 0.800 -0.084
Cl Chlorine atom 2.098 2.180 -0.082
Ar Argon atom 1.584 1.664 -0.080
S Sulfur atom 2.828 2.900 -0.072
Kr Krypton atom 2.437 2.498 -0.061
FCN Cyanogen fluoride 2.491 2.550 -0.059
N2 Nitrogen diatomic 1.654 1.710 -0.056
H2+ Hydrogen cation 0.424 0.469 -0.046
HCl Hydrogen chloride 2.469 2.515 -0.045
CHClCCl2 Trichloroethylene 9.714 9.751 -0.037
Ne Neon atom 0.352 0.381 -0.029
HD Deuterium hydride 0.765 0.791 -0.025
H2 Hydrogen diatomic 0.765 0.787 -0.022
F2 Fluorine diatomic 1.142 1.160 -0.018
D2 Deuterium diatomic 0.765 0.783 -0.018
O2 Oxygen diatomic 1.546 1.562 -0.016
N Nitrogen atom 1.094 1.100 -0.006
C6H5Cl chlorobenzene 11.881 11.861 0.020
N2 Nitrogen diatomic 1.732 1.710 0.021
C6F6 hexafluorobenzene 9.623 9.580 0.043
CH3SH Methanethiol 5.230 5.186 0.043
C5H8 Spiropentane 8.097 8.049 0.047
C4H2 Diacetylene 6.861 6.811 0.050
Br2 Bromine diatomic 6.518 6.431 0.086
C Carbon atom 1.847 1.760 0.087
C3H5Cl 1-Propene, 3-chloro- 7.506 7.400 0.105
C4H4S Thiophene 9.125 9.010 0.116
C3H2N2 Malononitrile 5.918 5.790 0.128
C6H5CN phenyl cyanide 12.114 11.981 0.134
P Phosphorus atom 3.770 3.630 0.140
CO Carbon monoxide 2.097 1.953 0.144
PH3 Phosphine 4.389 4.237 0.153
GeH4 Germane 4.934 4.770 0.164
As4 Arsenic tetramer 17.489 17.293 0.196
C6H4Cl2 1,3-dichlorobenzene 13.934 13.729 0.205
C5H12 Butane, 2-methyl- 8.987 8.770 0.217
B Boron atom 3.286 3.030 0.256
B3N3H6 borazine 8.275 8.000 0.275
CH2CCH2 allene 5.968 5.690 0.278
Si Silicon atom 5.710 5.380 0.330
Li Lithium atom 25.114 24.330 0.784
Al Aluminum atom 9.127 8.340 0.788
Be Beryllium atom 6.745 5.600 1.145
Si Silicon atom 6.643 5.380 1.263
Mg Magnesium atom 12.046 10.600 1.446
Zn Zinc atom 8.006 5.750 2.256
Na Sodium atom 27.967 24.110 3.857
MgO magnesium oxide 9.830 1.750 8.080