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Comparison of polarizabilities for B3LYP/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.891    
CH3CHClCH2CH3 Butane, 2-chloro- 8.320 12.499 -4.179
PBr3 Phosphorus tribromide 10.742 14.380 -3.638
CHBr3 bromoform 8.403 11.840 -3.437
CSe2 Carbon diselenide 7.923 11.269 -3.346
C16H10 Pyrene 26.529 29.720 -3.191
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.336 11.301 -2.965
GeCl4 Germanium Tetrachloride 9.562 12.490 -2.928
PCl3 Phosphorus trichloride 7.722 10.634 -2.912
AsCl3 Arsenous trichloride 8.467 11.370 -2.903
CS2 Carbon disulfide 5.978 8.749 -2.770
CH2ClCHCl2 1,1,2-trichloroethane 7.613 10.260 -2.648
SiCl4 Silane, tetrachloro- 8.638 11.269 -2.632
C14H10 Anthracene 24.076 26.700 -2.624
CCl3CHO trichloroacetaldehyde 7.911 10.500 -2.590
CCl4 Carbon tetrachloride 7.449 10.002 -2.554
CH3CCl3 Ethane, 1,1,1-trichloro- 7.743 10.120 -2.376
C5H12O 1-Pentanol 9.227 11.581 -2.354
CH2CHCHCH2 1,3-Butadiene 6.555 8.881 -2.326
CFCl3 Trichloromonofluoromethane 5.947 8.249 -2.302
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.122 8.401 -2.278
CH2Cl2 Methylene chloride 4.418 6.659 -2.241
Br2 Bromine diatomic 4.204 6.431 -2.227
CHClCCl2 Trichloroethylene 7.550 9.751 -2.200
(CH3)3CC(CH3)3 tetramethylbutane 13.483 15.610 -2.127
CHFCl2 fluorodichloromethane 4.488 6.611 -2.123
BrCN Cyanogen bromide 3.876 5.824 -1.948
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.078 8.000 -1.923
Cl2 Chlorine diatomic 2.692 4.610 -1.918
C5H11Cl Pentane, 1-chloro- 10.086 12.000 -1.914
C10H8 naphthalene 15.503 17.400 -1.897
CF2Cl2 difluorodichloromethane 4.479 6.370 -1.892
H2Se Hydrogen selenide 2.910 4.770 -1.860
C6H5OCH3 Anisole 11.260 13.100 -1.840
CH3Br methyl bromide 3.793 5.610 -1.817
CF3Br Bromotrifluoromethane 3.844 5.650 -1.806
C6H4Cl2 1,3-dichlorobenzene 11.987 13.729 -1.742
C2H4S Thiirane 5.193 6.910 -1.716
CH3CH2Cl Ethyl chloride 4.876 6.590 -1.714
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.792 6.499 -1.707
HBr hydrogen bromide 1.920 3.616 -1.696
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.836 6.499 -1.663
C9H20 Nonane 15.708 17.370 -1.662
CH3SCH3 Dimethyl sulfide 5.894 7.550 -1.656
C6H15N triethylamine 11.732 13.380 -1.648
C6H5CHCH2 Styrene 12.768 14.409 -1.641
C6H4O2 parabenzoquinone 9.623 11.229 -1.607
C6H5Cl chlorobenzene 10.260 11.861 -1.601
C6H5OH phenol 9.310 10.909 -1.599
C6H5F Fluorobenzene 8.610 10.200 -1.590
C5H5N Pyridine 7.913 9.493 -1.580
CH3CH2SH ethanethiol 5.810 7.380 -1.569
C2H6O2S Dimethyl sulfone 6.836 8.401 -1.565
CF3Cl Methane, chlorotrifluoro- 3.091 4.650 -1.559
OCS Carbonyl sulfide 3.532 5.090 -1.558
CH2ClCH2OH 2-Chloroethanol 5.325 6.880 -1.555
PF3 Phosphorus trifluoride 2.869 4.414 -1.545
C5H12 Propane, 2,2-dimethyl- 8.698 10.240 -1.542
CH3CH2SH ethanethiol 5.855 7.380 -1.525
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.359 9.879 -1.520
C6H5NH2 aniline 10.082 11.581 -1.498
C4H5N Pyrrole 6.465 7.940 -1.475
C2H8N2 Ethylenediamine 5.738 7.200 -1.462
C3H8O2 Methane, dimethoxy- 6.286 7.700 -1.414
C4H4O Furan 5.820 7.230 -1.410
H2S Hydrogen sulfide 2.242 3.631 -1.388
C6H5NO2 Nitrobenzene 10.875 12.259 -1.384
CH2FCl fluorochloromethane 3.127 4.509 -1.383
C6H12 hex-1-ene 10.268 11.650 -1.382
C6H10O cyclohexanone 9.694 11.061 -1.367
Cl Chlorine atom 0.834 2.180 -1.346
C6H10 1-Hexyne 9.557 10.900 -1.344
C4H4S Thiophene 7.669 9.010 -1.341
SeF6 Selenium hexafluoride 3.981 5.320 -1.339
C6H6 Benzene 8.624 9.959 -1.335
CH3Cl Methyl chloride 3.081 4.416 -1.334
CH3CH(NH2)CH3 2-Propanamine 6.447 7.769 -1.323
NH2CH2CH2CH3 1-Propanamine 6.396 7.700 -1.304
C6H5CH3 toluene 10.557 11.861 -1.303
CHF2Cl difluorochloromethane 3.137 4.440 -1.303
O3 Ozone 1.784 3.079 -1.296
C4H6O2 2,3-Butanedione 6.906 8.201 -1.294
C5H8O Cyclopentanone 7.963 9.250 -1.287
C8H18 Octane 13.955 15.239 -1.284
C5H10 2-Pentene, (E)- 8.564 9.839 -1.276
C5H12O Propane, 1-ethoxy- 9.412 10.680 -1.268
CH3CH2COOH Propanoic Acid 5.700 6.960 -1.260
C4H4O2 2-Oxetanone, 4-methylene- 6.744 8.000 -1.257
CH3CCH propyne 4.298 5.550 -1.252
C5H10O 2-Pentanone 8.681 9.930 -1.249
CH3COCH2CH3 2-Butanone 6.953 8.190 -1.237
C4H10O Methyl propyl ether 7.623 8.860 -1.237
CH2CO Ketene 3.173 4.400 -1.227
CH2CHCH2CH2CH3 1-pentene 8.430 9.650 -1.220
HCl Hydrogen chloride 1.296 2.515 -1.218
C3H7NO dimethylformamide 6.593 7.809 -1.216
CHOCHCHCH3 2-Butenal 7.286 8.500 -1.214
C3H8O3 1,2,3-Propanetriol 6.654 7.860 -1.205
C3H7OC3H7 di-n-propyl ether 11.020 12.219 -1.200
C5H11N Piperidine 9.129 10.320 -1.191
C7H16 heptane 12.211 13.371 -1.160
CHOCH2CH2CH3 Butanal 7.020 8.180 -1.159
C6H14 Hexane 10.477 11.630 -1.153
SF6 Sulfur Hexafluoride 3.344 4.490 -1.146
SO2 Sulfur dioxide 2.737 3.882 -1.145
CH2CHCHO Acrolein 5.238 6.379 -1.141
C5H10 Cyclopentane 8.029 9.170 -1.141
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.911 8.049 -1.138
CH3CH2NH2 Ethylamine 4.736 5.870 -1.134
C3H7ONO Propyl nitrite 7.371 8.500 -1.128
CH2CHCH2CH2CH3 1-pentene 8.522 9.650 -1.128
C5H12 Pentane 8.754 9.879 -1.126
C5H11N Piperidine 9.211 10.320 -1.109
C4H8O2 Ethyl acetate 7.516 8.620 -1.104
N2H4 Hydrazine 2.357 3.460 -1.103
C2H2 Acetylene 2.391 3.487 -1.096
C3H7OC3H7 di-n-propyl ether 11.128 12.219 -1.091
CH3COOH Acetic acid 4.062 5.149 -1.088
Si2H6 disilane 8.329 9.410 -1.081
Ar Argon atom 0.585 1.664 -1.079
C4H10O 2-Butanol, (.+/-.)- 7.491 8.570 -1.078
CH3COOCH3 methyl acetate 5.737 6.811 -1.074
C4H2 Diacetylene 5.755 6.811 -1.056
C4H10O 1-Butanol 7.515 8.570 -1.054
C3H7ONO Propyl nitrite 7.448 8.500 -1.051
CH2CHCH2CH3 1-Butene 6.782 7.830 -1.048
NO2 Nitrogen dioxide 1.864 2.910 -1.047
CH3CH2CH2CH3 Butane 6.996 8.020 -1.024
C4H10O Ethoxy ethane 7.706 8.730 -1.023
C4H8O Furan, tetrahydro- 6.858 7.880 -1.023
C4H5N (E)-2-Butenenitrile 7.182 8.201 -1.019
CH3CONH2 Acetamide 4.651 5.670 -1.018
C5H9N Propanenitrile, 2,2-dimethyl- 8.574 9.591 -1.017
NF3 Nitrogen trifluoride 1.794 2.810 -1.016
C2H5SC2H5 Diethyl sulfide 9.537 10.549 -1.012
C6H5CN phenyl cyanide 10.972 11.981 -1.009
CHONH2 formamide 3.073 4.080 -1.007
CHONH2 formamide 3.073 4.080 -1.007
GeF4 Germanium tetrafluoride 3.052 4.050 -0.998
C4H8O2 1,4-Dioxane 7.439 8.430 -0.992
C3H5Cl 1-Propene, 3-chloro- 6.410 7.400 -0.990
C3H6O3 1,3,5-Trioxane 6.033 7.020 -0.987
C2H4 Ethylene 3.210 4.188 -0.978
CF4 Carbon tetrafluoride 1.850 2.824 -0.975
CH3CF3 Ethane, 1,1,1-trifluoro- 3.428 4.400 -0.971
N2O Nitrous oxide 2.037 2.998 -0.961
CH2CHCH3 Propene 5.032 5.990 -0.958
CH3CH2OH Ethanol 4.157 5.112 -0.956
C3H6 Cyclopropane 4.685 5.640 -0.955
CH3OCH3 Dimethyl ether 4.205 5.160 -0.954
CH3CHCHCH3 2-Butene, (E)- 6.930 7.880 -0.951
HCOOC2H5 Ethyl formate 5.949 6.880 -0.931
C2H4O Ethylene oxide 3.525 4.431 -0.906
HCOOH Formic acid 2.467 3.319 -0.852
C3H7OH 1-Propanol 5.818 6.670 -0.851
CH2F2 Methane, difluoro- 1.913 2.761 -0.848
CH2CCH2 allene 4.859 5.690 -0.831
CH3CHOHCH3 Isopropyl alcohol 5.856 6.670 -0.814
C12H10 biphenyl 18.841 19.640 -0.799
SiH4 Silane 3.992 4.777 -0.786
PF5 Phosphorus pentafluoride 2.872 3.650 -0.778
B Boron atom 2.258 3.030 -0.772
NH3 Ammonia 1.331 2.103 -0.772
CH3OH Methyl alcohol 2.447 3.210 -0.763
PH3 Phosphine 3.474 4.237 -0.762
H2CO Formaldehyde 2.009 2.770 -0.761
SiF4 Silicon tetrafluoride 2.560 3.319 -0.759
HCN Hydrogen cyanide 1.834 2.593 -0.759
CH3NH2 methyl amine 3.003 3.754 -0.751
CH3CN Acetonitrile 3.547 4.280 -0.732
O2 Oxygen diatomic 0.846 1.562 -0.715
H2O Water 0.800 1.501 -0.701
CO2 Carbon dioxide 1.811 2.507 -0.697
CH3NHCH3 Dimethylamine 4.777 5.447 -0.670
O2 Oxygen diatomic 0.915 1.562 -0.647
NO Nitric oxide 1.051 1.698 -0.647
C2H6 Ethane 3.601 4.226 -0.625
C3H2N2 Malononitrile 5.165 5.790 -0.625
FCN Cyanogen fluoride 1.954 2.550 -0.596
CH3F Methyl fluoride 1.948 2.540 -0.592
H Hydrogen atom 0.095 0.667 -0.572
C2H6 Ethane 3.666 4.226 -0.560
C3H8 Propane 5.368 5.921 -0.554
CH3CHO Acetaldehyde 3.728 4.278 -0.550
F2 Fluorine diatomic 0.625 1.160 -0.535
O Oxygen atom 0.267 0.802 -0.535
N(CH3)3 Trimethylamine 6.550 7.076 -0.526
CO Carbon monoxide 1.432 1.953 -0.521
N2 Nitrogen diatomic 1.218 1.710 -0.492
CH4 Methane 1.987 2.448 -0.461
HF Hydrogen fluoride 0.377 0.800 -0.423
F Fluorine atom 0.137 0.557 -0.420
HD Deuterium hydride 0.450 0.791 -0.341
H2 Hydrogen diatomic 0.450 0.787 -0.338
D2 Deuterium diatomic 0.450 0.783 -0.333
C5H8 Spiropentane 7.732 8.049 -0.317
Ne Neon atom 0.072 0.381 -0.309
CO Carbon monoxide 1.670 1.953 -0.283
He Helium atom 0.046 0.208 -0.163
H2+ Hydrogen cation 0.346 0.469 -0.123
C5H12 Butane, 2-methyl- 8.690 8.770 -0.080
C10H8 Azulene 16.956 15.520 1.436
MgO magnesium oxide 7.005 1.750 5.255