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

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.064    
CH3CHClCH2CH3 Butane, 2-chloro- 8.902 12.499 -3.597
TiCl4 Titanium tetrachloride 11.875 15.001 -3.126
PBr3 Phosphorus tribromide 11.517 14.380 -2.863
CHBr3 bromoform 9.011 11.840 -2.829
CSe2 Carbon diselenide 8.824 11.269 -2.445
CS2 Carbon disulfide 6.313 8.749 -2.436
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.873 11.301 -2.427
PCl3 Phosphorus trichloride 8.308 10.634 -2.326
HI Hydrogen iodide 3.281 5.453 -2.172
AsCl3 Arsenous trichloride 9.231 11.370 -2.139
BCl3 Borane, trichloro- 6.642 8.700 -2.058
C16H10 Pyrene 27.666 29.720 -2.054
CH2ClCHCl2 1,1,2-trichloroethane 8.236 10.260 -2.024
CCl4 Carbon tetrachloride 7.998 10.002 -2.004
CH2Cl2 Methylene chloride 4.656 6.659 -2.003
CH2CHCHCH2 1,3-Butadiene 6.882 8.881 -1.999
Cl2 Chlorine diatomic 2.639 4.610 -1.971
SiCl4 Silane, tetrachloro- 9.356 11.269 -1.913
CFCl3 Trichloromonofluoromethane 6.372 8.249 -1.877
CCl3CHO trichloroacetaldehyde 8.664 10.500 -1.836
CHCl3 Chloroform 6.311 8.129 -1.819
CHFCl2 fluorodichloromethane 4.793 6.611 -1.818
GeCl4 Germanium Tetrachloride 10.693 12.490 -1.798
C5H12O 1-Pentanol 9.803 11.581 -1.777
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.624 8.401 -1.776
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.261 8.030 -1.769
CH3CCl3 Ethane, 1,1,1-trichloro- 8.406 10.120 -1.713
CCl2O Phosgene 5.084 6.790 -1.706
CHClCCl2 Trichloroethylene 8.070 9.751 -1.681
BrCN Cyanogen bromide 4.149 5.824 -1.674
CH3Br methyl bromide 3.940 5.610 -1.670
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.519 8.150 -1.631
CF2Cl2 difluorodichloromethane 4.794 6.370 -1.577
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.469 8.000 -1.531
CH2CHCHCH2 1,3-Butadiene 7.361 8.881 -1.520
CF3Br Bromotrifluoromethane 4.139 5.650 -1.511
H2Se Hydrogen selenide 3.295 4.770 -1.475
CH2CCl2 Ethene, 1,1-dichloro- 6.378 7.830 -1.452
C2H4S Thiirane 5.460 6.910 -1.450
CH3CHCl2 Ethane, 1,1-dichloro- 6.729 8.161 -1.431
CH3CH2Cl Ethyl chloride 5.174 6.590 -1.415
OCS Carbonyl sulfide 3.700 5.090 -1.390
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.116 6.499 -1.383
PF3 Phosphorus trifluoride 3.063 4.414 -1.351
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.150 6.499 -1.349
CH3SCH3 Dimethyl sulfide 6.210 7.550 -1.340
CF3Cl Methane, chlorotrifluoro- 3.324 4.650 -1.326
(CH3)3CC(CH3)3 tetramethylbutane 14.315 15.610 -1.295
C6H5CHO benzaldehyde 11.525 12.800 -1.275
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.727 8.000 -1.274
C6H5OCH3 Anisole 11.839 13.100 -1.261
C5H11Cl Pentane, 1-chloro- 10.741 12.000 -1.259
H2S Hydrogen sulfide 2.393 3.631 -1.238
C10H8 naphthalene 16.164 17.400 -1.236
CH3Cl Methyl chloride 3.182 4.416 -1.234
C5H5N Pyridine 8.281 9.493 -1.213
CH2FCl fluorochloromethane 3.297 4.509 -1.212
CH2ClCH2OH 2-Chloroethanol 5.681 6.880 -1.199
O3 Ozone 1.891 3.079 -1.188
C6H5F Fluorobenzene 9.015 10.200 -1.185
CH3CH2SH ethanethiol 6.216 7.380 -1.163
HCl Hydrogen chloride 1.353 2.515 -1.162
Ar Argon atom 0.524 1.664 -1.140
C6H5OH phenol 9.770 10.909 -1.139
C4H5N Pyrrole 6.805 7.940 -1.135
C4H4O Furan 6.123 7.230 -1.107
C2H6O2S Dimethyl sulfone 7.296 8.401 -1.105
C6H5Cl chlorobenzene 10.773 11.861 -1.087
CHF2Cl difluorochloromethane 3.357 4.440 -1.083
CH3CCH propyne 4.501 5.550 -1.049
C6H4O2 parabenzoquinone 10.181 11.229 -1.048
CH3CH2SH ethanethiol 6.335 7.380 -1.045
C6H4Cl2 1,3-dichlorobenzene 12.687 13.729 -1.043
CH2CO Ketene 3.359 4.400 -1.040
C6H5CHCH2 Styrene 13.386 14.409 -1.023
C3H8O2 Methane, dimethoxy- 6.707 7.700 -0.993
C2H2 Acetylene 2.501 3.487 -0.986
C6H6 Benzene 8.978 9.959 -0.982
C5H12 Propane, 2,2-dimethyl- 9.258 10.240 -0.981
C2H8N2 Ethylenediamine 6.244 7.200 -0.956
C6H5NH2 aniline 10.631 11.581 -0.950
NO2 Nitrogen dioxide 1.979 2.910 -0.931
SO2 Sulfur dioxide 2.959 3.882 -0.923
C4H4S Thiophene 8.102 9.010 -0.908
N2H4 Hydrazine 2.576 3.460 -0.884
C2N2 Cyanogen 4.143 5.015 -0.872
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.009 9.879 -0.870
CH3CH(NH2)CH3 2-Propanamine 6.908 7.769 -0.861
C4H4O2 2-Oxetanone, 4-methylene- 7.151 8.000 -0.850
NH2CH2CH2CH3 1-Propanamine 6.857 7.700 -0.843
CH3CH2COOH Propanoic Acid 6.121 6.960 -0.840
CH2CHCHO Acrolein 5.542 6.379 -0.837
SF6 Sulfur Hexafluoride 3.653 4.490 -0.837
C2H4 Ethylene 3.357 4.188 -0.831
NF3 Nitrogen trifluoride 1.982 2.810 -0.827
C6H5CH3 toluene 11.036 11.861 -0.825
N2O Nitrous oxide 2.175 2.998 -0.822
C5H8O Cyclopentanone 8.429 9.250 -0.821
CH3CCCH3 2-Butyne 6.661 7.480 -0.819
C4H2 Diacetylene 5.992 6.811 -0.818
CH3NO2 Methane, nitro- 3.990 4.800 -0.810
C2H6O2 1,2-Ethanediol 4.901 5.710 -0.809
C5H10 2-Pentene, (E)- 9.031 9.839 -0.809
C6H12 hex-1-ene 10.848 11.650 -0.802
CH3SOCH3 Dimethyl sulfoxide 7.167 7.969 -0.802
C6H15N triethylamine 12.580 13.380 -0.800
C6H10 1-Hexyne 10.101 10.900 -0.800
CF4 Carbon tetrafluoride 2.031 2.824 -0.793
C4H6O2 2,3-Butanedione 7.413 8.201 -0.787
C6H5NO2 Nitrobenzene 11.477 12.259 -0.782
C3H7NO dimethylformamide 7.030 7.809 -0.779
C5H10O 3-Pentanone 9.154 9.930 -0.776
CH2CHCH2CH2CH3 1-pentene 8.882 9.650 -0.767
CH3COCH2CH3 2-Butanone 7.426 8.190 -0.764
C4H10O Methyl propyl ether 8.097 8.860 -0.763
CH3COOH Acetic acid 4.388 5.149 -0.761
CHOCHCHCH3 2-Butenal 7.747 8.500 -0.753
CH3CH2NH2 Ethylamine 5.118 5.870 -0.751
C5H10 Cyclopentane 8.420 9.170 -0.750
CHF3 Methane, trifluoro- 2.051 2.801 -0.750
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.139 7.880 -0.742
SiF4 Silicon tetrafluoride 2.584 3.319 -0.735
C9H20 Nonane 16.637 17.370 -0.734
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.334 8.049 -0.716
CH2F2 Methane, difluoro- 2.048 2.761 -0.713
CHONH2 formamide 3.368 4.080 -0.712
CHONH2 formamide 3.368 4.080 -0.711
C2H4O Ethylene oxide 3.721 4.431 -0.709
C3H6 Cyclopropane 4.933 5.640 -0.707
Si2H6 disilane 8.704 9.410 -0.706
CH2CHCH3 Propene 5.284 5.990 -0.706
CHOCH2CH2CH3 Butanal 7.477 8.180 -0.702
CH3CF3 Ethane, 1,1,1-trifluoro- 3.702 4.400 -0.698
C3H8O3 1,2,3-Propanetriol 7.167 7.860 -0.692
C5H10O 2-Pentanone 9.241 9.930 -0.689
CH3OCH3 Dimethyl ether 4.472 5.160 -0.688
CH3CH2OH Ethanol 4.431 5.112 -0.682
CH2CHCH2CH3 1-Butene 7.150 7.830 -0.680
SeF6 Selenium hexafluoride 4.640 5.320 -0.680
CH3OCHO methyl formate 4.376 5.050 -0.674
SiH4 Silane 4.110 4.777 -0.667
CH3CH2CHO Propanal 5.684 6.350 -0.666
C4H8O Furan, tetrahydro- 7.216 7.880 -0.665
HCN Hydrogen cyanide 1.933 2.593 -0.661
C5H12O Propane, 1-ethoxy- 10.021 10.680 -0.659
CH2CHCH2CH2CH3 1-pentene 8.996 9.650 -0.654
GeF4 Germanium tetrafluoride 3.402 4.050 -0.648
HCOOC2H5 Ethyl formate 6.242 6.880 -0.638
CH3COOCH3 methyl acetate 6.175 6.811 -0.635
NH3 Ammonia 1.468 2.103 -0.635
C5H11N Piperidine 9.687 10.320 -0.633
HCOOH Formic acid 2.687 3.319 -0.633
H2CO Formaldehyde 2.137 2.770 -0.633
CH3CONH2 Acetamide 5.041 5.670 -0.629
CH2CCH2 allene 5.064 5.690 -0.626
CH3CH2CH2CH3 Butane 7.395 8.020 -0.624
PF5 Phosphorus pentafluoride 3.032 3.650 -0.618
C5H12 Pentane 9.265 9.879 -0.614
C3H5Cl 1-Propene, 3-chloro- 6.792 7.400 -0.608
CH3OH Methyl alcohol 2.608 3.210 -0.602
H2O Water 0.908 1.501 -0.593
O2 Oxygen diatomic 0.972 1.562 -0.590
BF3 Borane, trifluoro- 1.833 2.420 -0.586
PH3 Phosphine 3.655 4.237 -0.581
CH3CHCHCH3 2-Butene, (E)- 7.302 7.880 -0.578
H Hydrogen atom 0.088 0.667 -0.578
C4H10O 1-Butanol 7.991 8.570 -0.578
CO2 Carbon dioxide 1.931 2.507 -0.576
C4H5N (E)-2-Butenenitrile 7.626 8.201 -0.575
C4H8O2 Ethyl acetate 8.046 8.620 -0.574
NO Nitric oxide 1.125 1.698 -0.573
C3H6O3 1,3,5-Trioxane 6.456 7.020 -0.563
CH3CH2CH2CH3 Butane 7.461 8.020 -0.559
C4H10O 2-Butanol, (.+/-.)- 8.014 8.570 -0.555
CH3COCH3 Acetone 5.715 6.270 -0.554
C5H11N Piperidine 9.767 10.320 -0.552
CH3NH2 methyl amine 3.208 3.754 -0.545
C6H14 Hexane 11.091 11.630 -0.539
CH3CH(CH3)CH3 Isobutane 7.475 8.009 -0.535
CH3CN Acetonitrile 3.757 4.280 -0.523
C3H7ONO Propyl nitrite 7.981 8.500 -0.519
C4H10O Ethoxy ethane 8.214 8.730 -0.516
F2 Fluorine diatomic 0.655 1.160 -0.505
C3H7OC3H7 di-n-propyl ether 11.715 12.219 -0.504
C4H8O2 1,4-Dioxane 7.937 8.430 -0.493
CH3F Methyl fluoride 2.057 2.540 -0.483
C3H7OH 1-Propanol 6.191 6.670 -0.478
C5H9N Propanenitrile, 2,2-dimethyl- 9.116 9.591 -0.475
C8H18 Octane 14.778 15.239 -0.462
C6H5CN phenyl cyanide 11.538 11.981 -0.443
C3H7ONO Propyl nitrite 8.064 8.500 -0.436
C2H6 Ethane 3.792 4.226 -0.434
C2H5SC2H5 Diethyl sulfide 10.137 10.549 -0.412
CO Carbon monoxide 1.542 1.953 -0.411
N2 Nitrogen diatomic 1.303 1.710 -0.407
F Fluorine atom 0.152 0.557 -0.405
CH3CHOHCH3 Isopropyl alcohol 6.269 6.670 -0.401
C3H7OC3H7 di-n-propyl ether 11.839 12.219 -0.381
HF Hydrogen fluoride 0.423 0.800 -0.377
CH3NHCH3 Dimethylamine 5.088 5.447 -0.359
C2H6 Ethane 3.868 4.226 -0.358
CH4 Methane 2.093 2.448 -0.355
HD Deuterium hydride 0.459 0.791 -0.332
H2 Hydrogen diatomic 0.459 0.787 -0.328
D2 Deuterium diatomic 0.459 0.783 -0.324
C3H2N2 Malononitrile 5.480 5.790 -0.310
CH3CHO Acetaldehyde 4.010 4.278 -0.269
C3H8 Propane 5.669 5.921 -0.253
CO Carbon monoxide 1.742 1.953 -0.211
H2+ Hydrogen cation 0.339 0.469 -0.131
He Helium atom 0.097 0.208 -0.112
N(CH3)3 Trimethylamine 7.002 7.076 -0.073
C5H8 Spiropentane 8.142 8.049 0.093
C12H10 biphenyl 19.744 19.640 0.104
C5H12 Butane, 2-methyl- 9.212 8.770 0.443
Be Beryllium atom 6.165 5.600 0.565
C10H8 Azulene 17.546 15.520 2.026
CaO Calcium monoxide 7.447 2.841 4.606
MgO magnesium oxide 7.017 1.750 5.267