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Comparison of polarizabilities for HF/6-31+G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.309    
CH3CHClCH2CH3 Butane, 2-chloro- 8.290 12.499 -4.210
TiCl4 Titanium tetrachloride 11.451 15.001 -3.550
CH2ClCH2CH3 Propane, 1-chloro- 6.596 10.000 -3.404
CH2ClCH2CH3 Propane, 1-chloro- 6.657 10.000 -3.343
C2F6 hexafluoroethane 3.808 6.819 -3.011
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.298 11.301 -3.002
C16H10 Pyrene 26.866 29.720 -2.854
GeCl4 Germanium Tetrachloride 9.663 12.490 -2.827
PBr3 Phosphorus tribromide 11.591 14.380 -2.789
PCl3 Phosphorus trichloride 7.864 10.634 -2.769
CH2ClCHCl2 1,1,2-trichloroethane 7.512 10.260 -2.748
SiCl4 Silane, tetrachloro- 8.522 11.269 -2.747
C5H12O 1-Pentanol 8.841 11.581 -2.740
(CH3)3CC(CH3)3 tetramethylbutane 12.985 15.610 -2.625
C6H5Br bromobenzene 12.099 14.700 -2.601
BCl3 Borane, trichloro- 6.140 8.700 -2.560
C10H22 Decane 16.553 19.100 -2.546
AsCl3 Arsenous trichloride 8.895 11.370 -2.475
C9H20 Nonane 14.912 17.370 -2.459
C24H12 Coronene 40.150 42.499 -2.349
C14H10 Anthracene 24.352 26.700 -2.348
C6H15N triethylamine 11.171 13.380 -2.209
CHBr3 bromoform 9.648 11.840 -2.192
BeH2 beryllium dihydride 2.201 4.340 -2.139
CCl3CHO trichloroacetaldehyde 8.411 10.500 -2.090
C5H11Cl Pentane, 1-chloro- 9.946 12.000 -2.054
Si2H6 disilane 7.376 9.410 -2.034
C8H18 Octane 13.273 15.239 -1.966
CSe2 Carbon diselenide 9.330 11.269 -1.939
CCl4 Carbon tetrachloride 8.090 10.002 -1.912
CS2 Carbon disulfide 6.859 8.749 -1.890
CH3CCl3 Ethane, 1,1,1-trichloro- 8.231 10.120 -1.889
HCCCl Chloroacetylene 4.187 6.070 -1.883
CH2Cl2 Methylene chloride 4.788 6.659 -1.872
C5H12 Propane, 2,2-dimethyl- 8.426 10.240 -1.814
C2H6O2S Dimethyl sulfone 6.599 8.401 -1.801
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.631 8.401 -1.770
C5H12O Propane, 1-ethoxy- 8.917 10.680 -1.762
C6H12 Cyclohexane 9.247 11.000 -1.753
C3H7OC3H7 di-n-propyl ether 10.484 12.219 -1.735
CH3CHBrCH3 i-propyl bromide 7.866 9.600 -1.734
C7H16 heptane 11.637 13.371 -1.733
CH2CHCHCH2 1,3-Butadiene 7.152 8.881 -1.729
CH2Br2 dibromomethane 6.952 8.680 -1.728
CFCl3 Trichloromonofluoromethane 6.537 8.249 -1.712
CHCl3 Chloroform 6.432 8.129 -1.697
C3H7OC3H7 di-n-propyl ether 10.523 12.219 -1.697
CHFCl2 fluorodichloromethane 4.922 6.611 -1.689
CCl2O Phosgene 5.101 6.790 -1.688
C6H12 Cyclohexane 9.328 11.000 -1.672
CHClCCl2 Trichloroethylene 8.100 9.751 -1.650
C6H14 Hexane 10.008 11.630 -1.622
C6H10O cyclohexanone 9.446 11.061 -1.614
C3H8O2 Methane, dimethoxy- 6.087 7.700 -1.613
CH3CH2Cl Ethyl chloride 4.999 6.590 -1.591
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.454 8.030 -1.576
CH3CHCl2 Ethane, 1,1-dichloro- 6.585 8.161 -1.575
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.432 8.000 -1.568
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.606 8.150 -1.544
C3H8O2 Methane, dimethoxy- 6.174 7.700 -1.526
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.977 6.499 -1.523
Cl2 Chlorine diatomic 3.095 4.610 -1.515
C6H5OCH3 Anisole 11.598 13.100 -1.502
C5H11N Piperidine 8.825 10.320 -1.495
CH3CH2CH2CN Butanenitrile 6.907 8.400 -1.493
C5H12 Pentane 8.386 9.879 -1.493
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.012 6.499 -1.488
C2H3Br vinyl bromide 6.110 7.590 -1.480
CH3CH(NH2)CH3 2-Propanamine 6.302 7.769 -1.467
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.422 9.879 -1.458
C5H11N Piperidine 8.869 10.320 -1.450
C6H10 1-Hexyne 9.461 10.900 -1.439
C3H7NO dimethylformamide 6.374 7.809 -1.435
NH2CH2CH2CH3 1-Propanamine 6.274 7.700 -1.425
BrCN Cyanogen bromide 4.402 5.824 -1.422
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.579 8.000 -1.421
C5H10 Cyclopentane 7.750 9.170 -1.419
C4H10O Ethoxy ethane 7.316 8.730 -1.413
C2H8N2 Ethylenediamine 5.788 7.200 -1.412
C5H8O Cyclopentanone 7.841 9.250 -1.409
H2Se Hydrogen selenide 3.363 4.770 -1.407
CH2ClCH2OH 2-Chloroethanol 5.482 6.880 -1.398
SiH4 Silane 3.381 4.777 -1.397
CH3SOCH3 Dimethyl sulfoxide 6.579 7.969 -1.390
CH2CHCl Ethene, chloro- 5.030 6.410 -1.380
CH3COCH2CH3 2-Butanone 6.810 8.190 -1.380
CH3COCH2CH3 2-Butanone 6.811 8.190 -1.380
CF2Cl2 difluorodichloromethane 4.999 6.370 -1.371
C6H12 hex-1-ene 10.284 11.650 -1.366
CH3CH2SH ethanethiol 6.025 7.380 -1.354
C5H10 2-Pentene, (E)- 8.487 9.839 -1.352
C4H8O2 Ethyl acetate 7.270 8.620 -1.350
P Phosphorus atom 2.284 3.630 -1.346
C4H10O 1-Butanol 7.229 8.570 -1.341
CH2CCl2 Ethene, 1,1-dichloro- 6.495 7.830 -1.335
CHOCH2CH2CH3 Butanal 6.852 8.180 -1.328
SeF6 Selenium hexafluoride 3.994 5.320 -1.326
C2H4S Thiirane 5.590 6.910 -1.320
CH3CH2COOH Propanoic Acid 5.644 6.960 -1.316
C4H10O 2-Butanol, (.+/-.)- 7.257 8.570 -1.313
C3H8O3 1,2,3-Propanetriol 6.547 7.860 -1.312
CH3CH2SH ethanethiol 6.070 7.380 -1.310
C4H8O2 1,4-Dioxane 7.132 8.430 -1.298
PF3 Phosphorus trifluoride 3.119 4.414 -1.295
CH3CH2CH2CH3 Butane 6.736 8.020 -1.284
CH3Br methyl bromide 4.327 5.610 -1.283
CH3CCCH3 2-Butyne 6.203 7.480 -1.277
C3H7ONO Propyl nitrite 7.247 8.500 -1.253
CHCCH2CH3 1-Butyne 6.160 7.410 -1.250
CH3CH2CH2CH3 Butane 6.770 8.020 -1.249
CH3CH2CH2Br n-propyl bromide 7.824 9.070 -1.246
C3H7ONO Propyl nitrite 7.272 8.500 -1.228
C10H8 naphthalene 16.177 17.400 -1.223
CH3CH(CH3)CH3 Isobutane 6.793 8.009 -1.216
C2H6O2 1,2-Ethanediol 4.501 5.710 -1.209
Cl Chlorine atom 0.990 2.180 -1.190
CH3CH2NH2 Ethylamine 4.681 5.870 -1.189
HBr hydrogen bromide 2.437 3.616 -1.178
CH3COOCH3 methyl acetate 5.645 6.811 -1.166
Br2 Bromine diatomic 5.267 6.431 -1.164
CH3Cl Methyl chloride 3.254 4.416 -1.162
CH2CHCHCH2 1,3-Butadiene 7.726 8.881 -1.155
H2S Hydrogen sulfide 2.481 3.631 -1.150
C2H5Br Ethyl bromide 6.133 7.280 -1.147
CF3Br Bromotrifluoromethane 4.503 5.650 -1.147
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.907 8.049 -1.143
CH2FCl fluorochloromethane 3.367 4.509 -1.142
CF3Cl Methane, chlorotrifluoro- 3.527 4.650 -1.123
CH2CHCH2CH2CH3 1-pentene 8.528 9.650 -1.122
CH3OCH3 Dimethyl ether 4.043 5.160 -1.116
CH3CCH propyne 4.443 5.550 -1.107
C6H4Cl2 1,3-dichlorobenzene 12.622 13.729 -1.107
OCS Carbonyl sulfide 3.997 5.090 -1.093
GeF4 Germanium tetrafluoride 2.959 4.050 -1.091
CH3CH2CHO Propanal 5.259 6.350 -1.090
CHOCHCHCH3 2-Butenal 7.424 8.500 -1.076
C2H5SC2H5 Diethyl sulfide 9.486 10.549 -1.064
CH3CH2OH Ethanol 4.050 5.112 -1.062
C3H6O3 1,3,5-Trioxane 5.964 7.020 -1.055
C5H9N Propanenitrile, 2,2-dimethyl- 8.538 9.591 -1.052
HCl Hydrogen chloride 1.470 2.515 -1.045
CH3COOH Acetic acid 4.108 5.149 -1.042
C3H7OH 1-Propanol 5.628 6.670 -1.042
C6H5OH phenol 9.870 10.909 -1.039
CH2CHCH2CH2CH3 1-pentene 8.643 9.650 -1.007
C4H4O2 2-Oxetanone, 4-methylene- 7.005 8.000 -0.996
CH3COCH3 Acetone 5.279 6.270 -0.991
CH3CHOHCH3 Isopropyl alcohol 5.685 6.670 -0.985
C6H5CHCH2 Styrene 13.426 14.409 -0.983
C5H5N Pyridine 8.517 9.493 -0.976
C2N2 Cyanogen 4.041 5.015 -0.973
CHF2Cl difluorochloromethane 3.467 4.440 -0.972
SF6 Sulfur Hexafluoride 3.521 4.490 -0.969
CH3OCHO methyl formate 4.085 5.050 -0.965
C6H5F Fluorobenzene 9.235 10.200 -0.965
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.919 7.880 -0.962
CH3CONH2 Acetamide 4.708 5.670 -0.962
Ar Argon atom 0.722 1.664 -0.942
C3H6 Cyclopropane 4.705 5.640 -0.935
C6H4O2 parabenzoquinone 10.301 11.229 -0.929
PH3 Phosphine 3.315 4.237 -0.921
C6H5Cl chlorobenzene 10.943 11.861 -0.918
CH3CHCHCH3 2-Butene, (E)- 6.964 7.880 -0.916
C6H5NH2 aniline 10.664 11.581 -0.916
C4H2 Diacetylene 5.898 6.811 -0.913
N2H4 Hydrazine 2.550 3.460 -0.910
C2H4O Ethylene oxide 3.534 4.431 -0.897
CHONH2 formamide 3.184 4.080 -0.895
CHONH2 formamide 3.184 4.080 -0.895
C3H4N2 1H-Pyrazole 6.357 7.230 -0.873
SiF4 Silicon tetrafluoride 2.463 3.319 -0.857
C4H5N (E)-2-Butenenitrile 7.344 8.201 -0.856
C4H4O Furan 6.379 7.230 -0.851
CH2CO Ketene 3.551 4.400 -0.849
CH2CHCH2CH3 1-Butene 6.990 7.830 -0.841
SO2 Sulfur dioxide 3.070 3.882 -0.813
CH3NHCH3 Dimethylamine 4.653 5.447 -0.795
C6H5CH3 toluene 11.070 11.861 -0.791
CH3CF3 Ethane, 1,1,1-trifluoro- 3.610 4.400 -0.789
C6H5NO2 Nitrobenzene 11.473 12.259 -0.786
C3H4N2 1H-Imidazole 6.305 7.090 -0.785
CH3NO2 Methane, nitro- 4.016 4.800 -0.784
CH3OH Methyl alcohol 2.439 3.210 -0.771
C2H2 Acetylene 2.726 3.487 -0.761
C3H8 Propane 5.164 5.921 -0.757
HCOOH Formic acid 2.567 3.319 -0.752
N(CH3)3 Trimethylamine 6.326 7.076 -0.750
C4H5N Pyrrole 7.190 7.940 -0.750
CH2F2 Methane, difluoro- 2.024 2.761 -0.737
CH3NH2 methyl amine 3.020 3.754 -0.733
CH2CHCHO Acrolein 5.649 6.379 -0.731
C2H6 Ethane 3.496 4.226 -0.731
PF5 Phosphorus pentafluoride 2.937 3.650 -0.713
BF3 Borane, trifluoro- 1.716 2.420 -0.704
CHF3 Methane, trifluoro- 2.107 2.801 -0.694
H2CO Formaldehyde 2.082 2.770 -0.687
CH2CHCH3 Propene 5.304 5.990 -0.686
NH3 Ammonia 1.422 2.103 -0.681
C2H6 Ethane 3.549 4.226 -0.678
NF3 Nitrogen trifluoride 2.134 2.810 -0.676
N2O Nitrous oxide 2.328 2.998 -0.670
CH3CN Acetonitrile 3.628 4.280 -0.652
CF4 Carbon tetrafluoride 2.178 2.824 -0.647
H Hydrogen atom 0.038 0.667 -0.629
NO2 Nitrogen dioxide 2.291 2.910 -0.619
H2O Water 0.887 1.501 -0.614
C6H6 Benzene 9.355 9.959 -0.604
C2H4 Ethylene 3.593 4.188 -0.594
HCN Hydrogen cyanide 2.005 2.593 -0.588
O3 Ozone 2.505 3.079 -0.574
CH3F Methyl fluoride 1.970 2.540 -0.570
C4H4S Thiophene 8.454 9.010 -0.555
CH3CHO Acetaldehyde 3.729 4.278 -0.549
CO2 Carbon dioxide 1.962 2.507 -0.545
C6F6 hexafluorobenzene 9.041 9.580 -0.539
CH4 Methane 1.930 2.448 -0.518
C3H5Cl 1-Propene, 3-chloro- 6.907 7.400 -0.493
N Nitrogen atom 0.652 1.100 -0.448
C6H5CN phenyl cyanide 11.546 11.981 -0.435
HD Deuterium hydride 0.368 0.791 -0.423
H2 Hydrogen diatomic 0.368 0.787 -0.420
D2 Deuterium diatomic 0.368 0.783 -0.415
FCN Cyanogen fluoride 2.136 2.550 -0.414
C5H12 Butane, 2-methyl- 8.361 8.770 -0.409
C Carbon atom 1.365 1.760 -0.395
C3H2N2 Malononitrile 5.397 5.790 -0.393
O2 Oxygen diatomic 1.176 1.562 -0.386
NO Nitric oxide 1.316 1.698 -0.382
B3N3H6 borazine 7.632 8.000 -0.368
O Oxygen atom 0.440 0.802 -0.362
CO Carbon monoxide 1.597 1.953 -0.356
Li Lithium atom 23.977 24.330 -0.353
C5H8 Spiropentane 7.702 8.049 -0.347
CH2CCH2 allene 5.355 5.690 -0.335
CO Carbon monoxide 1.625 1.953 -0.328
HF Hydrogen fluoride 0.494 0.800 -0.306
N2 Nitrogen diatomic 1.437 1.710 -0.273
F Fluorine atom 0.308 0.557 -0.249
O2 Oxygen diatomic 1.320 1.562 -0.242
B Boron atom 2.806 3.030 -0.224
F2 Fluorine diatomic 0.967 1.160 -0.193
H2+ Hydrogen cation 0.303 0.469 -0.166
C12H10 biphenyl 19.481 19.640 -0.160
He Helium atom 0.057 0.208 -0.151
Ne Neon atom 0.239 0.381 -0.142
Be Beryllium atom 6.792 5.600 1.192
C10H8 Azulene 18.292 15.520 2.772
Na Sodium atom 27.816 24.110 3.706
MgO magnesium oxide 10.015 1.750 8.265
CaO Calcium monoxide 17.567 2.841 14.726