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

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.069    
CH3CHClCH2CH3 Butane, 2-chloro- 8.979 12.499 -3.521
TiCl4 Titanium tetrachloride 12.162 15.001 -2.838
CHBr3 bromoform 9.235 11.840 -2.604
PBr3 Phosphorus tribromide 11.908 14.380 -2.472
CSe2 Carbon diselenide 8.855 11.269 -2.415
CS2 Carbon disulfide 6.390 8.749 -2.359
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.965 11.301 -2.336
HI Hydrogen iodide 3.284 5.453 -2.169
PCl3 Phosphorus trichloride 8.590 10.634 -2.044
BCl3 Borane, trichloro- 6.730 8.700 -1.970
CH2CHCHCH2 1,3-Butadiene 6.914 8.881 -1.967
CH2Cl2 Methylene chloride 4.759 6.659 -1.901
C16H10 Pyrene 27.846 29.720 -1.874
Cl2 Chlorine diatomic 2.740 4.610 -1.870
AsCl3 Arsenous trichloride 9.518 11.370 -1.853
CH2ClCHCl2 1,1,2-trichloroethane 8.421 10.260 -1.839
CCl4 Carbon tetrachloride 8.219 10.002 -1.783
C5H12O 1-Pentanol 9.846 11.581 -1.735
SiCl4 Silane, tetrachloro- 9.539 11.269 -1.731
CFCl3 Trichloromonofluoromethane 6.532 8.249 -1.718
CHFCl2 fluorodichloromethane 4.894 6.611 -1.716
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.328 8.030 -1.702
BrCN Cyanogen bromide 4.156 5.824 -1.668
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.738 8.401 -1.663
CHCl3 Chloroform 6.468 8.129 -1.661
CCl3CHO trichloroacetaldehyde 8.848 10.500 -1.652
CH3Br methyl bromide 4.001 5.610 -1.609
CCl2O Phosgene 5.197 6.790 -1.593
CHClCCl2 Trichloroethylene 8.189 9.751 -1.562
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.607 8.150 -1.543
CH3CCl3 Ethane, 1,1,1-trichloro- 8.577 10.120 -1.542
CH2CHCHCH2 1,3-Butadiene 7.387 8.881 -1.494
CF2Cl2 difluorodichloromethane 4.898 6.370 -1.473
H2Se Hydrogen selenide 3.309 4.770 -1.462
Cl Chlorine atom 0.726 2.180 -1.454
CF3Br Bromotrifluoromethane 4.199 5.650 -1.451
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.569 8.000 -1.432
GeCl4 Germanium Tetrachloride 11.062 12.490 -1.428
CH2CCl2 Ethene, 1,1-dichloro- 6.458 7.830 -1.372
C2H4S Thiirane 5.542 6.910 -1.368
OCS Carbonyl sulfide 3.726 5.090 -1.364
CH3CH2Cl Ethyl chloride 5.237 6.590 -1.353
PF3 Phosphorus trifluoride 3.072 4.414 -1.342
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.181 6.499 -1.318
CH3CHCl2 Ethane, 1,1-dichloro- 6.843 8.161 -1.317
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.206 6.499 -1.293
CF3Cl Methane, chlorotrifluoro- 3.377 4.650 -1.273
(CH3)3CC(CH3)3 tetramethylbutane 14.351 15.610 -1.258
CH3SCH3 Dimethyl sulfide 6.296 7.550 -1.254
C6H5CHO benzaldehyde 11.587 12.800 -1.213
H2S Hydrogen sulfide 2.427 3.631 -1.203
C6H5OCH3 Anisole 11.905 13.100 -1.195
CH3Cl Methyl chloride 3.232 4.416 -1.184
C5H5N Pyridine 8.317 9.493 -1.176
CH2FCl fluorochloromethane 3.348 4.509 -1.161
O3 Ozone 1.921 3.079 -1.158
C5H11Cl Pentane, 1-chloro- 10.846 12.000 -1.154
C6H5F Fluorobenzene 9.054 10.200 -1.146
HCl Hydrogen chloride 1.374 2.515 -1.141
Ar Argon atom 0.525 1.664 -1.139
CH2ClCH2OH 2-Chloroethanol 5.754 6.880 -1.127
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.877 8.000 -1.123
C4H5N Pyrrole 6.836 7.940 -1.104
C6H5OH phenol 9.816 10.909 -1.094
CH3CH2SH ethanethiol 6.292 7.380 -1.088
C4H4O Furan 6.149 7.230 -1.081
CH3CCH propyne 4.495 5.550 -1.055
CH2CO Ketene 3.365 4.400 -1.034
CHF2Cl difluorochloromethane 3.408 4.440 -1.032
C6H5Cl chlorobenzene 10.850 11.861 -1.010
C6H4O2 parabenzoquinone 10.227 11.229 -1.002
C2H2 Acetylene 2.498 3.487 -0.989
C2H6O2S Dimethyl sulfone 7.426 8.401 -0.975
CH3CH2SH ethanethiol 6.411 7.380 -0.968
C5H12 Propane, 2,2-dimethyl- 9.279 10.240 -0.960
C6H5CHCH2 Styrene 13.457 14.409 -0.953
C6H6 Benzene 9.019 9.959 -0.941
C3H8O2 Methane, dimethoxy- 6.763 7.700 -0.937
C6H4Cl2 1,3-dichlorobenzene 12.805 13.729 -0.924
C2H8N2 Ethylenediamine 6.282 7.200 -0.919
NO2 Nitrogen dioxide 1.993 2.910 -0.918
SO2 Sulfur dioxide 2.975 3.882 -0.907
C6H5NH2 aniline 10.677 11.581 -0.904
C2N2 Cyanogen 4.136 5.015 -0.879
N2H4 Hydrazine 2.608 3.460 -0.852
CH3CH(NH2)CH3 2-Propanamine 6.934 7.769 -0.835
C4H4S Thiophene 8.174 9.010 -0.835
CH3CCCH3 2-Butyne 6.648 7.480 -0.833
C4H2 Diacetylene 5.980 6.811 -0.830
C2H4 Ethylene 3.366 4.188 -0.822
N2O Nitrous oxide 2.180 2.998 -0.818
CH2CHCHO Acrolein 5.563 6.379 -0.816
NH2CH2CH2CH3 1-Propanamine 6.888 7.700 -0.812
C4H4O2 2-Oxetanone, 4-methylene- 7.190 8.000 -0.810
CH3CH2COOH Propanoic Acid 6.158 6.960 -0.802
C5H10 2-Pentene, (E)- 9.046 9.839 -0.794
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.095 9.879 -0.784
C5H8O Cyclopentanone 8.466 9.250 -0.783
C6H5CH3 toluene 11.078 11.861 -0.782
C6H10 1-Hexyne 10.118 10.900 -0.782
C2H6O2 1,2-Ethanediol 4.932 5.710 -0.778
CF4 Carbon tetrafluoride 2.048 2.824 -0.776
CH3NO2 Methane, nitro- 4.027 4.800 -0.772
NF3 Nitrogen trifluoride 2.041 2.810 -0.769
C6H12 hex-1-ene 10.882 11.650 -0.768
C3H7NO dimethylformamide 7.050 7.809 -0.759
Si2H6 disilane 8.656 9.410 -0.754
C4H6O2 2,3-Butanedione 7.451 8.201 -0.749
CHOCHCHCH3 2-Butenal 7.758 8.500 -0.742
CHF3 Methane, trifluoro- 2.061 2.801 -0.739
C5H10O 3-Pentanone 9.192 9.930 -0.738
SiF4 Silicon tetrafluoride 2.583 3.319 -0.736
CH2CHCH2CH2CH3 1-pentene 8.914 9.650 -0.735
CH3COCH2CH3 2-Butanone 7.457 8.190 -0.733
CH3COOH Acetic acid 4.416 5.149 -0.733
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.152 7.880 -0.728
C6H15N triethylamine 12.655 13.380 -0.725
CH3CH2NH2 Ethylamine 5.145 5.870 -0.725
C4H10O Methyl propyl ether 8.138 8.860 -0.722
SF6 Sulfur Hexafluoride 3.772 4.490 -0.718
SiH4 Silane 4.065 4.777 -0.712
C5H10 Cyclopentane 8.457 9.170 -0.712
CH2F2 Methane, difluoro- 2.054 2.761 -0.706
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.350 8.049 -0.699
CH2CHCH3 Propene 5.293 5.990 -0.696
CHONH2 formamide 3.390 4.080 -0.690
CHONH2 formamide 3.390 4.080 -0.689
C2H4O Ethylene oxide 3.742 4.431 -0.689
C3H6 Cyclopropane 4.958 5.640 -0.682
CHOCH2CH2CH3 Butanal 7.500 8.180 -0.680
CH3CF3 Ethane, 1,1,1-trifluoro- 3.722 4.400 -0.678
C6H5NO2 Nitrobenzene 11.582 12.259 -0.678
C9H20 Nonane 16.697 17.370 -0.673
CH3SOCH3 Dimethyl sulfoxide 7.301 7.969 -0.668
CH3OCH3 Dimethyl ether 4.494 5.160 -0.666
HCN Hydrogen cyanide 1.931 2.593 -0.663
CH3CH2OH Ethanol 4.452 5.112 -0.661
CH2CHCH2CH3 1-Butene 7.174 7.830 -0.656
C5H10O 2-Pentanone 9.278 9.930 -0.652
CH3CH2CHO Propanal 5.701 6.350 -0.649
CH3OCHO methyl formate 4.405 5.050 -0.645
C3H8O3 1,2,3-Propanetriol 7.216 7.860 -0.644
C4H8O Furan, tetrahydro- 7.249 7.880 -0.632
H2CO Formaldehyde 2.141 2.770 -0.629
CH2CHCH2CH2CH3 1-pentene 9.023 9.650 -0.627
NH3 Ammonia 1.479 2.103 -0.623
HCOOH Formic acid 2.702 3.319 -0.617
GeF4 Germanium tetrafluoride 3.436 4.050 -0.614
CH2CCH2 allene 5.083 5.690 -0.607
C5H12O Propane, 1-ethoxy- 10.077 10.680 -0.603
CH3COOCH3 methyl acetate 6.208 6.811 -0.602
CH3CH2CH2CH3 Butane 7.418 8.020 -0.602
HCOOC2H5 Ethyl formate 6.282 6.880 -0.598
CH3CONH2 Acetamide 5.074 5.670 -0.596
PF5 Phosphorus pentafluoride 3.056 3.650 -0.594
C5H11N Piperidine 9.727 10.320 -0.593
CH3OH Methyl alcohol 2.621 3.210 -0.588
BF3 Borane, trifluoro- 1.832 2.420 -0.588
C5H12 Pentane 9.296 9.879 -0.584
H2O Water 0.918 1.501 -0.583
O2 Oxygen diatomic 0.979 1.562 -0.583
C4H5N (E)-2-Butenenitrile 7.621 8.201 -0.580
CO2 Carbon dioxide 1.935 2.507 -0.572
NO Nitric oxide 1.126 1.698 -0.572
CH3CHCHCH3 2-Butene, (E)- 7.310 7.880 -0.571
PH3 Phosphine 3.683 4.237 -0.554
C4H10O 1-Butanol 8.026 8.570 -0.544
SeF6 Selenium hexafluoride 4.782 5.320 -0.538
CH3CH2CH2CH3 Butane 7.484 8.020 -0.535
CH3COCH3 Acetone 5.741 6.270 -0.528
N Nitrogen atom 0.573 1.100 -0.527
CH3NH2 methyl amine 3.227 3.754 -0.526
CH3CN Acetonitrile 3.753 4.280 -0.526
C4H10O 2-Butanol, (.+/-.)- 8.046 8.570 -0.524
C4H8O2 Ethyl acetate 8.098 8.620 -0.522
C3H6O3 1,3,5-Trioxane 6.499 7.020 -0.521
CH3CH(CH3)CH3 Isobutane 7.493 8.009 -0.516
C5H11N Piperidine 9.806 10.320 -0.513
C3H5Cl 1-Propene, 3-chloro- 6.900 7.400 -0.500
C6H14 Hexane 11.130 11.630 -0.500
F2 Fluorine diatomic 0.671 1.160 -0.489
CH3F Methyl fluoride 2.062 2.540 -0.478
C4H10O Ethoxy ethane 8.260 8.730 -0.469
C5H9N Propanenitrile, 2,2-dimethyl- 9.135 9.591 -0.455
C3H7OH 1-Propanol 6.220 6.670 -0.450
C3H7OC3H7 di-n-propyl ether 11.771 12.219 -0.448
C4H8O2 1,4-Dioxane 7.984 8.430 -0.446
CO Carbon monoxide 1.536 1.953 -0.417
C2H6 Ethane 3.810 4.226 -0.416
N2 Nitrogen diatomic 1.299 1.710 -0.411
C8H18 Octane 14.831 15.239 -0.409
F Fluorine atom 0.152 0.557 -0.405
C3H7ONO Propyl nitrite 8.096 8.500 -0.404
C6H5CN phenyl cyanide 11.577 11.981 -0.403
CH3CHOHCH3 Isopropyl alcohol 6.293 6.670 -0.377
HF Hydrogen fluoride 0.427 0.800 -0.374
CH4 Methane 2.100 2.448 -0.348
C2H6 Ethane 3.883 4.226 -0.343
CH3NHCH3 Dimethylamine 5.111 5.447 -0.336
HD Deuterium hydride 0.457 0.791 -0.334
H2 Hydrogen diatomic 0.457 0.787 -0.331
D2 Deuterium diatomic 0.457 0.783 -0.326
C3H2N2 Malononitrile 5.469 5.790 -0.320
C3H7ONO Propyl nitrite 8.184 8.500 -0.316
C3H7OC3H7 di-n-propyl ether 11.905 12.219 -0.314
C2H5SC2H5 Diethyl sulfide 10.251 10.549 -0.298
CH3CHO Acetaldehyde 4.022 4.278 -0.256
C3H8 Propane 5.686 5.921 -0.235
H2+ Hydrogen cation 0.343 0.469 -0.127
CO Carbon monoxide 1.837 1.953 -0.116
He Helium atom 0.095 0.208 -0.113
N(CH3)3 Trimethylamine 7.031 7.076 -0.045
C5H8 Spiropentane 8.189 8.049 0.140
C12H10 biphenyl 19.831 19.640 0.191
C5H12 Butane, 2-methyl- 9.235 8.770 0.465
Be Beryllium atom 6.127 5.600 0.527
C10H8 Azulene 17.656 15.520 2.136
MgO magnesium oxide 6.865 1.750 5.115
CaO Calcium monoxide 7.956 2.841 5.115