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Comparison of polarizabilities for HF/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.768    
TiCl4 Titanium tetrachloride 9.625 15.001 -5.376
C16H10 Pyrene 24.780 29.720 -4.940
CH3CHClCH2CH3 Butane, 2-chloro- 8.053 12.499 -4.447
PBr3 Phosphorus tribromide 10.212 14.380 -4.168
CHBr3 bromoform 8.190 11.840 -3.650
PCl3 Phosphorus trichloride 7.192 10.634 -3.442
GeCl4 Germanium Tetrachloride 9.103 12.490 -3.388
SiCl4 Silane, tetrachloro- 7.947 11.269 -3.323
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.055 11.301 -3.245
AsCl3 Arsenous trichloride 8.244 11.370 -3.126
CCl3CHO trichloroacetaldehyde 7.463 10.500 -3.037
BCl3 Borane, trichloro- 5.739 8.700 -2.961
CCl4 Carbon tetrachloride 7.053 10.002 -2.949
CH2ClCHCl2 1,1,2-trichloroethane 7.371 10.260 -2.889
C5H12O 1-Pentanol 8.748 11.581 -2.833
(CH3)3CC(CH3)3 tetramethylbutane 12.885 15.610 -2.725
CFCl3 Trichloromonofluoromethane 5.591 8.249 -2.658
C10H8 naphthalene 14.752 17.400 -2.647
CH3CCl3 Ethane, 1,1,1-trichloro- 7.496 10.120 -2.623
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.812 8.401 -2.588
CS2 Carbon disulfide 6.220 8.749 -2.529
CHCl3 Chloroform 5.624 8.129 -2.506
C6H5OCH3 Anisole 10.636 13.100 -2.463
C6H5CHO benzaldehyde 10.339 12.800 -2.461
CHClCCl2 Trichloroethylene 7.307 9.751 -2.443
CH2CHCHCH2 1,3-Butadiene 6.444 8.881 -2.436
C9H20 Nonane 14.944 17.370 -2.426
CSe2 Carbon diselenide 8.852 11.269 -2.417
CH2Cl2 Methylene chloride 4.259 6.659 -2.400
CHFCl2 fluorodichloromethane 4.229 6.611 -2.381
CCl2O Phosgene 4.424 6.790 -2.366
C6H15N triethylamine 11.017 13.380 -2.362
C5H11Cl Pentane, 1-chloro- 9.699 12.000 -2.301
HI Hydrogen iodide 3.175 5.453 -2.278
C2H6O2S Dimethyl sulfone 6.149 8.401 -2.252
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.789 8.030 -2.241
C6H4Cl2 1,3-dichlorobenzene 11.489 13.729 -2.240
C6H5CHCH2 Styrene 12.180 14.409 -2.230
CF2Cl2 difluorodichloromethane 4.166 6.370 -2.204
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.972 8.150 -2.178
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.918 8.000 -2.082
CH3CHCl2 Ethane, 1,1-dichloro- 6.079 8.161 -2.081
CF3Br Bromotrifluoromethane 3.602 5.650 -2.048
BrCN Cyanogen bromide 3.777 5.824 -2.047
C6H5OH phenol 8.901 10.909 -2.008
C6H4O2 parabenzoquinone 9.254 11.229 -1.975
Cl2 Chlorine diatomic 2.642 4.610 -1.968
CH2CCl2 Ethene, 1,1-dichloro- 5.867 7.830 -1.963
C6H5NH2 aniline 9.618 11.581 -1.962
C6H5Cl chlorobenzene 9.916 11.861 -1.945
C6H5NO2 Nitrobenzene 10.316 12.259 -1.943
C8H18 Octane 13.299 15.239 -1.941
C3H8O2 Methane, dimethoxy- 5.770 7.700 -1.930
CH2CHCHCH2 1,3-Butadiene 6.963 8.881 -1.917
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.093 8.000 -1.908
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.595 6.499 -1.904
C12H10 biphenyl 17.737 19.640 -1.903
C6H5F Fluorobenzene 8.315 10.200 -1.885
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.617 6.499 -1.883
C5H12 Propane, 2,2-dimethyl- 8.358 10.240 -1.882
SeF6 Selenium hexafluoride 3.446 5.320 -1.873
PF3 Phosphorus trifluoride 2.563 4.414 -1.851
C5H12O Propane, 1-ethoxy- 8.846 10.680 -1.833
C3H7OC3H7 di-n-propyl ether 10.386 12.219 -1.833
CH3CH2Cl Ethyl chloride 4.759 6.590 -1.831
CH3Br methyl bromide 3.790 5.610 -1.820
CF3Cl Methane, chlorotrifluoro- 2.834 4.650 -1.816
C5H5N Pyridine 7.689 9.493 -1.805
Si2H6 disilane 7.614 9.410 -1.796
CH3SCH3 Dimethyl sulfide 5.759 7.550 -1.791
C6H10 1-Hexyne 9.119 10.900 -1.782
C5H10O 3-Pentanone 8.150 9.930 -1.780
CH3SOCH3 Dimethyl sulfoxide 6.193 7.969 -1.776
C3H8O2 Methane, dimethoxy- 5.926 7.700 -1.773
C3H7NO dimethylformamide 6.044 7.809 -1.765
CH2ClCH2OH 2-Chloroethanol 5.116 6.880 -1.764
C3H7OC3H7 di-n-propyl ether 10.470 12.219 -1.749
C2H8N2 Ethylenediamine 5.457 7.200 -1.743
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.138 9.879 -1.742
SF6 Sulfur Hexafluoride 2.748 4.490 -1.742
C6H12 hex-1-ene 9.909 11.650 -1.741
C5H10O 2-Pentanone 8.198 9.930 -1.731
C7H16 heptane 11.659 13.371 -1.711
C4H10O Methyl propyl ether 7.157 8.860 -1.703
C3H8O3 1,2,3-Propanetriol 6.159 7.860 -1.701
C2H4S Thiirane 5.210 6.910 -1.700
C4H6O2 2,3-Butanedione 6.511 8.201 -1.690
C6H5CH3 toluene 10.181 11.861 -1.680
C5H11N Piperidine 8.642 10.320 -1.678
C5H8O Cyclopentanone 7.575 9.250 -1.675
C3H7ONO Propyl nitrite 6.848 8.500 -1.652
C4H8O2 Ethyl acetate 6.979 8.620 -1.641
CH3CH2SH ethanethiol 5.747 7.380 -1.633
CH3CH2COOH Propanoic Acid 5.329 6.960 -1.631
C5H11N Piperidine 8.695 10.320 -1.624
C4H5N Pyrrole 6.316 7.940 -1.623
CH3CH(NH2)CH3 2-Propanamine 6.147 7.769 -1.622
OCS Carbonyl sulfide 3.471 5.090 -1.619
H2Se Hydrogen selenide 3.155 4.770 -1.615
C3H7ONO Propyl nitrite 6.887 8.500 -1.613
CHOCHCHCH3 2-Butenal 6.891 8.500 -1.609
C6H14 Hexane 10.026 11.630 -1.603
C4H8O2 1,4-Dioxane 6.830 8.430 -1.600
CH3COCH2CH3 2-Butanone 6.592 8.190 -1.599
C4H4O2 2-Oxetanone, 4-methylene- 6.407 8.000 -1.593
C5H10 2-Pentene, (E)- 8.255 9.839 -1.584
C4H4O Furan 5.649 7.230 -1.581
NH2CH2CH2CH3 1-Propanamine 6.123 7.700 -1.576
CH3CH2SH ethanethiol 5.805 7.380 -1.575
GeF4 Germanium tetrafluoride 2.480 4.050 -1.570
CH2FCl fluorochloromethane 2.956 4.509 -1.553
C6H6 Benzene 8.415 9.959 -1.544
CH3CCCH3 2-Butyne 5.941 7.480 -1.539
CHF2Cl difluorochloromethane 2.903 4.440 -1.536
CHOCH2CH2CH3 Butanal 6.647 8.180 -1.533
C3H6O3 1,3,5-Trioxane 5.500 7.020 -1.519
C4H10O Ethoxy ethane 7.230 8.730 -1.499
C6H5CN phenyl cyanide 10.499 11.981 -1.482
CH3COOCH3 methyl acetate 5.329 6.811 -1.482
HCOOC2H5 Ethyl formate 5.403 6.880 -1.478
C5H12 Pentane 8.404 9.879 -1.476
Cl Chlorine atom 0.712 2.180 -1.468
C4H10O 2-Butanol, (.+/-.)- 7.107 8.570 -1.463
C4H4S Thiophene 7.547 9.010 -1.462
CH2CHCH2CH2CH3 1-pentene 8.192 9.650 -1.458
C5H10 Cyclopentane 7.714 9.170 -1.455
C4H10O 1-Butanol 7.135 8.570 -1.435
C2H6O2 1,2-Ethanediol 4.279 5.710 -1.431
C4H8O Furan, tetrahydro- 6.454 7.880 -1.426
C4H2 Diacetylene 5.400 6.811 -1.411
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.640 8.049 -1.410
CH3CCH propyne 4.142 5.550 -1.408
CH3Cl Methyl chloride 3.009 4.416 -1.407
SiF4 Silicon tetrafluoride 1.931 3.319 -1.388
H2S Hydrogen sulfide 2.251 3.631 -1.379
CH2CHCH2CH2CH3 1-pentene 8.271 9.650 -1.379
PF5 Phosphorus pentafluoride 2.276 3.650 -1.374
CH3COOH Acetic acid 3.777 5.149 -1.372
C5H9N Propanenitrile, 2,2-dimethyl- 8.224 9.591 -1.367
CH3CONH2 Acetamide 4.335 5.670 -1.335
C4H5N (E)-2-Butenenitrile 6.869 8.201 -1.332
CH3CH2NH2 Ethylamine 4.539 5.870 -1.331
C2H5SC2H5 Diethyl sulfide 9.241 10.549 -1.308
CH2CHCHO Acrolein 5.073 6.379 -1.306
CH3CH2CHO Propanal 5.051 6.350 -1.299
CH3OCHO methyl formate 3.756 5.050 -1.294
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.596 7.880 -1.285
C2N2 Cyanogen 3.732 5.015 -1.282
CH3CH2CH2CH3 Butane 6.749 8.020 -1.271
CHONH2 formamide 2.818 4.080 -1.262
CHONH2 formamide 2.818 4.080 -1.262
SO2 Sulfur dioxide 2.622 3.882 -1.260
CH2CO Ketene 3.149 4.400 -1.251
CH3OCH3 Dimethyl ether 3.913 5.160 -1.246
HCl Hydrogen chloride 1.282 2.515 -1.232
CH3CH(CH3)CH3 Isobutane 6.785 8.009 -1.225
CH3CH2CH2CH3 Butane 6.796 8.020 -1.224
CH3COCH3 Acetone 5.047 6.270 -1.223
CH3NO2 Methane, nitro- 3.588 4.800 -1.212
CH3CF3 Ethane, 1,1,1-trifluoro- 3.193 4.400 -1.206
CH2CHCH2CH3 1-Butene 6.628 7.830 -1.202
NF3 Nitrogen trifluoride 1.611 2.810 -1.199
SiH4 Silane 3.599 4.777 -1.178
CH3CHCHCH3 2-Butene, (E)- 6.707 7.880 -1.173
CH3CH2OH Ethanol 3.947 5.112 -1.166
CF4 Carbon tetrafluoride 1.664 2.824 -1.160
N2H4 Hydrazine 2.305 3.460 -1.155
Ar Argon atom 0.513 1.664 -1.151
C3H7OH 1-Propanol 5.532 6.670 -1.138
CH3CHOHCH3 Isopropyl alcohol 5.549 6.670 -1.120
C3H5Cl 1-Propene, 3-chloro- 6.285 7.400 -1.115
CHF3 Methane, trifluoro- 1.700 2.801 -1.101
HCOOH Formic acid 2.249 3.319 -1.071
C2H2 Acetylene 2.420 3.487 -1.066
C2H4O Ethylene oxide 3.374 4.431 -1.057
O3 Ozone 2.025 3.079 -1.054
CH2CHCH3 Propene 4.958 5.990 -1.031
C3H6 Cyclopropane 4.615 5.640 -1.025
NO2 Nitrogen dioxide 1.893 2.910 -1.018
CH2F2 Methane, difluoro- 1.751 2.761 -1.010
N2O Nitrous oxide 2.000 2.998 -0.998
BF3 Borane, trifluoro- 1.447 2.420 -0.973
N(CH3)3 Trimethylamine 6.131 7.076 -0.945
CH3NHCH3 Dimethylamine 4.511 5.447 -0.936
C2H4 Ethylene 3.266 4.188 -0.922
CH3OH Methyl alcohol 2.322 3.210 -0.888
H2CO Formaldehyde 1.901 2.770 -0.869
CH3NH2 methyl amine 2.895 3.754 -0.859
PH3 Phosphine 3.378 4.237 -0.858
CH3CN Acetonitrile 3.430 4.280 -0.850
C3H2N2 Malononitrile 4.967 5.790 -0.822
CO2 Carbon dioxide 1.699 2.507 -0.808
NH3 Ammonia 1.318 2.103 -0.785
CH2CCH2 allene 4.919 5.690 -0.771
HCN Hydrogen cyanide 1.825 2.593 -0.768
CH3CHO Acetaldehyde 3.517 4.278 -0.761
C3H8 Propane 5.192 5.921 -0.730
H2O Water 0.797 1.501 -0.704
CH3F Methyl fluoride 1.838 2.540 -0.702
C2H6 Ethane 3.527 4.226 -0.699
O2 Oxygen diatomic 0.907 1.562 -0.655
C2H6 Ethane 3.584 4.226 -0.643
NO Nitric oxide 1.085 1.698 -0.613
H Hydrogen atom 0.087 0.667 -0.580
CO Carbon monoxide 1.385 1.953 -0.568
C5H8 Spiropentane 7.514 8.049 -0.536
CO Carbon monoxide 1.429 1.953 -0.525
O2 Oxygen diatomic 1.052 1.562 -0.510
CH4 Methane 1.955 2.448 -0.493
F2 Fluorine diatomic 0.678 1.160 -0.482
N2 Nitrogen diatomic 1.242 1.710 -0.468
HF Hydrogen fluoride 0.374 0.800 -0.427
C5H12 Butane, 2-methyl- 8.343 8.770 -0.426
F Fluorine atom 0.150 0.557 -0.407
HD Deuterium hydride 0.432 0.791 -0.359
H2 Hydrogen diatomic 0.432 0.787 -0.356
D2 Deuterium diatomic 0.432 0.783 -0.352
H2+ Hydrogen cation 0.323 0.469 -0.147
He Helium atom 0.094 0.208 -0.114
Be Beryllium atom 6.570 5.600 0.970
C10H8 Azulene 16.562 15.520 1.042
CaO Calcium monoxide 4.427 2.841 1.587
MgO magnesium oxide 10.222 1.750 8.471