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Comparison of polarizabilities for mPW1PW91/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.249    
CH3CHClCH2CH3 Butane, 2-chloro- 8.286 12.499 -4.214
C16H10 Pyrene 25.864 29.720 -3.856
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.365 11.301 -2.936
TiCl4 Titanium tetrachloride 12.138 15.001 -2.862
(CH3)3CC(CH3)3 tetramethylbutane 12.854 15.610 -2.756
C5H12O 1-Pentanol 8.931 11.581 -2.650
CH2CHCHCH2 1,3-Butadiene 6.386 8.881 -2.495
C9H20 Nonane 15.015 17.370 -2.355
C10H8 naphthalene 15.143 17.400 -2.257
C6H15N triethylamine 11.146 13.380 -2.233
PCl3 Phosphorus trichloride 8.566 10.634 -2.068
C6H5OCH3 Anisole 11.040 13.100 -2.060
CH2CHCHCH2 1,3-Butadiene 6.851 8.881 -2.030
C5H12 Propane, 2,2-dimethyl- 8.251 10.240 -1.989
C6H5CHO benzaldehyde 10.826 12.800 -1.974
C5H11Cl Pentane, 1-chloro- 10.039 12.000 -1.961
BCl3 Borane, trichloro- 6.749 8.700 -1.951
CS2 Carbon disulfide 6.801 8.749 -1.947
PBr3 Phosphorus tribromide 12.437 14.380 -1.942
AsCl3 Arsenous trichloride 9.429 11.370 -1.942
C6H5CHCH2 Styrene 12.475 14.409 -1.935
C8H18 Octane 13.340 15.239 -1.899
CH2ClCHCl2 1,1,2-trichloroethane 8.371 10.260 -1.890
CSe2 Carbon diselenide 9.386 11.269 -1.883
CCl3CHO trichloroacetaldehyde 8.691 10.500 -1.810
GeCl4 Germanium Tetrachloride 10.696 12.490 -1.795
C6H12 hex-1-ene 9.875 11.650 -1.775
C2H6O2S Dimethyl sulfone 6.643 8.401 -1.758
SiCl4 Silane, tetrachloro- 9.538 11.269 -1.731
C6H5OH phenol 9.189 10.909 -1.720
CH3CCl3 Ethane, 1,1,1-trichloro- 8.399 10.120 -1.720
C7H16 heptane 11.670 13.371 -1.700
C6H5NH2 aniline 9.901 11.581 -1.680
C5H5N Pyridine 7.820 9.493 -1.673
CHBr3 bromoform 10.197 11.840 -1.643
C6H10 1-Hexyne 9.259 10.900 -1.641
C3H7OC3H7 di-n-propyl ether 10.594 12.219 -1.626
CH2Cl2 Methylene chloride 5.035 6.659 -1.624
C5H12O Propane, 1-ethoxy- 9.061 10.680 -1.619
C6H14 Hexane 10.011 11.630 -1.618
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.278 9.879 -1.601
C4H5N Pyrrole 6.355 7.940 -1.584
C5H10 2-Pentene, (E)- 8.255 9.839 -1.584
CH3CH(NH2)CH3 2-Propanamine 6.185 7.769 -1.584
C2H8N2 Ethylenediamine 5.618 7.200 -1.583
C5H11N Piperidine 8.755 10.320 -1.565
C6H5CH3 toluene 10.298 11.861 -1.563
CH3SCH3 Dimethyl sulfide 5.990 7.550 -1.560
C6H4O2 parabenzoquinone 9.675 11.229 -1.554
C5H10O 3-Pentanone 8.384 9.930 -1.546
CH2CHCH2CH2CH3 1-pentene 8.107 9.650 -1.543
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.869 8.401 -1.532
CH3CH2Cl Ethyl chloride 5.061 6.590 -1.529
NH2CH2CH2CH3 1-Propanamine 6.178 7.700 -1.522
C3H7OC3H7 di-n-propyl ether 10.698 12.219 -1.521
C5H10 Cyclopentane 7.655 9.170 -1.515
C6H6 Benzene 8.445 9.959 -1.515
C5H12 Pentane 8.365 9.879 -1.514
C5H11N Piperidine 8.808 10.320 -1.512
CCl4 Carbon tetrachloride 8.492 10.002 -1.510
Si2H6 disilane 7.902 9.410 -1.508
C2H4S Thiirane 5.404 6.910 -1.506
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.527 8.030 -1.503
C4H10O Methyl propyl ether 7.363 8.860 -1.497
C5H8O Cyclopentanone 7.773 9.250 -1.477
C6H5Cl chlorobenzene 10.391 11.861 -1.469
C3H8O2 Methane, dimethoxy- 6.231 7.700 -1.469
CH3CHCl2 Ethane, 1,1-dichloro- 6.703 8.161 -1.457
CH3SOCH3 Dimethyl sulfoxide 6.512 7.969 -1.457
CH3CH2SH ethanethiol 5.926 7.380 -1.453
C4H4O Furan 5.779 7.230 -1.451
CH2CHCH2CH2CH3 1-pentene 8.205 9.650 -1.444
CH3CH2SH ethanethiol 5.952 7.380 -1.428
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.578 8.000 -1.423
CH3COCH2CH3 2-Butanone 6.796 8.190 -1.394
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.759 8.150 -1.392
CHCl3 Chloroform 6.752 8.129 -1.378
CHFCl2 fluorodichloromethane 5.235 6.611 -1.376
CCl2O Phosgene 5.431 6.790 -1.358
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.142 6.499 -1.358
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.544 7.880 -1.337
CH3CH2CH2CH3 Butane 6.688 8.020 -1.332
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.171 6.499 -1.329
C4H10O 2-Butanol, (.+/-.)- 7.244 8.570 -1.326
CHOCH2CH2CH3 Butanal 6.855 8.180 -1.325
CFCl3 Trichloromonofluoromethane 6.933 8.249 -1.316
CHClCCl2 Trichloroethylene 8.439 9.751 -1.311
CH3CH(CH3)CH3 Isobutane 6.700 8.009 -1.310
C6H4Cl2 1,3-dichlorobenzene 12.424 13.729 -1.306
CHOCHCHCH3 2-Butenal 7.199 8.500 -1.301
C4H10O Ethoxy ethane 7.436 8.730 -1.293
C6H5NO2 Nitrobenzene 10.967 12.259 -1.293
CH3CCH propyne 4.258 5.550 -1.292
CH2CHCH2CH3 1-Butene 6.542 7.830 -1.288
C4H6O2 2,3-Butanedione 6.915 8.201 -1.286
C3H7NO dimethylformamide 6.526 7.809 -1.284
CH3CH2CH2CH3 Butane 6.736 8.020 -1.283
CH3CH2NH2 Ethylamine 4.591 5.870 -1.279
CH2CCl2 Ethene, 1,1-dichloro- 6.552 7.830 -1.278
CH2ClCH2OH 2-Chloroethanol 5.605 6.880 -1.275
C4H10O 1-Butanol 7.294 8.570 -1.275
CH3CH2COOH Propanoic Acid 5.701 6.960 -1.259
C12H10 biphenyl 18.386 19.640 -1.255
CH3CCCH3 2-Butyne 6.241 7.480 -1.239
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.765 8.000 -1.235
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.816 8.049 -1.233
C4H8O Furan, tetrahydro- 6.658 7.880 -1.223
C4H4O2 2-Oxetanone, 4-methylene- 6.790 8.000 -1.211
C5H9N Propanenitrile, 2,2-dimethyl- 8.385 9.591 -1.206
Cl2 Chlorine diatomic 3.405 4.610 -1.205
C4H4S Thiophene 7.810 9.010 -1.200
C4H8O2 Ethyl acetate 7.434 8.620 -1.186
CH3CHCHCH3 2-Butene, (E)- 6.700 7.880 -1.180
C3H7ONO Propyl nitrite 7.321 8.500 -1.179
C3H8O3 1,2,3-Propanetriol 6.682 7.860 -1.178
C4H8O2 1,4-Dioxane 7.268 8.430 -1.162
CH2CHCHO Acrolein 5.233 6.379 -1.146
PF3 Phosphorus trifluoride 3.274 4.414 -1.141
C2H5SC2H5 Diethyl sulfide 9.411 10.549 -1.138
CH2CO Ketene 3.278 4.400 -1.121
BrCN Cyanogen bromide 4.713 5.824 -1.111
CH3CH2CHO Propanal 5.239 6.350 -1.110
C4H2 Diacetylene 5.705 6.811 -1.106
CH2CHCH3 Propene 4.884 5.990 -1.105
C2H6O2 1,2-Ethanediol 4.614 5.710 -1.096
C3H7ONO Propyl nitrite 7.405 8.500 -1.095
C3H6 Cyclopropane 4.547 5.640 -1.093
C6H5CN phenyl cyanide 10.911 11.981 -1.069
C2H2 Acetylene 2.422 3.487 -1.064
HCOOC2H5 Ethyl formate 5.833 6.880 -1.047
H2S Hydrogen sulfide 2.591 3.631 -1.040
CH3COOCH3 methyl acetate 5.771 6.811 -1.040
CH3COCH3 Acetone 5.230 6.270 -1.039
C4H5N (E)-2-Butenenitrile 7.165 8.201 -1.036
CH3Br methyl bromide 4.581 5.610 -1.029
CH3OCH3 Dimethyl ether 4.132 5.160 -1.027
C2H4 Ethylene 3.163 4.188 -1.025
N2H4 Hydrazine 2.437 3.460 -1.023
CF2Cl2 difluorodichloromethane 5.349 6.370 -1.021
OCS Carbonyl sulfide 4.072 5.090 -1.018
CH3Cl Methyl chloride 3.400 4.416 -1.016
SiH4 Silane 3.763 4.777 -1.014
CH3CH2OH Ethanol 4.099 5.112 -1.013
CH3COOH Acetic acid 4.144 5.149 -1.005
CH3CONH2 Acetamide 4.670 5.670 -1.000
CH3CHOHCH3 Isopropyl alcohol 5.671 6.670 -0.999
C3H7OH 1-Propanol 5.676 6.670 -0.994
H2Se Hydrogen selenide 3.787 4.770 -0.983
SeF6 Selenium hexafluoride 4.341 5.320 -0.979
O3 Ozone 2.128 3.079 -0.951
C3H6O3 1,3,5-Trioxane 6.094 7.020 -0.925
CH2FCl fluorochloromethane 3.587 4.509 -0.923
CHONH2 formamide 3.161 4.080 -0.919
CHONH2 formamide 3.161 4.080 -0.918
C2N2 Cyanogen 4.106 5.015 -0.908
C2H4O Ethylene oxide 3.535 4.431 -0.895
CH3NO2 Methane, nitro- 3.913 4.800 -0.887
CH2CCH2 allene 4.808 5.690 -0.882
CH3OCHO methyl formate 4.176 5.050 -0.874
CF3Cl Methane, chlorotrifluoro- 3.796 4.650 -0.854
SO2 Sulfur dioxide 3.047 3.882 -0.835
CH3NHCH3 Dimethylamine 4.630 5.447 -0.817
C3H5Cl 1-Propene, 3-chloro- 6.584 7.400 -0.816
N(CH3)3 Trimethylamine 6.270 7.076 -0.805
HCl Hydrogen chloride 1.712 2.515 -0.802
C3H8 Propane 5.125 5.921 -0.797
PH3 Phosphine 3.444 4.237 -0.792
CH3NH2 methyl amine 2.980 3.754 -0.774
CF3Br Bromotrifluoromethane 4.886 5.650 -0.764
C2H6 Ethane 3.488 4.226 -0.738
NO2 Nitrogen dioxide 2.180 2.910 -0.730
NH3 Ammonia 1.386 2.103 -0.717
CHF2Cl difluorochloromethane 3.724 4.440 -0.716
CH3OH Methyl alcohol 2.496 3.210 -0.714
HCOOH Formic acid 2.608 3.319 -0.712
C2H6 Ethane 3.536 4.226 -0.690
H2CO Formaldehyde 2.094 2.770 -0.676
Br2 Bromine diatomic 5.760 6.431 -0.671
N2O Nitrous oxide 2.331 2.998 -0.666
HBr hydrogen bromide 2.953 3.616 -0.663
CH3CN Acetonitrile 3.618 4.280 -0.661
CH3CF3 Ethane, 1,1,1-trifluoro- 3.739 4.400 -0.661
HCN Hydrogen cyanide 1.933 2.593 -0.660
SF6 Sulfur Hexafluoride 3.838 4.490 -0.652
NF3 Nitrogen trifluoride 2.211 2.810 -0.598
C5H8 Spiropentane 7.453 8.049 -0.597
CH2F2 Methane, difluoro- 2.172 2.761 -0.589
CH3CHO Acetaldehyde 3.700 4.278 -0.578
H2O Water 0.926 1.501 -0.575
GeF4 Germanium tetrafluoride 3.501 4.050 -0.549
CHF3 Methane, trifluoro- 2.262 2.801 -0.539
CH4 Methane 1.955 2.448 -0.493
C5H12 Butane, 2-methyl- 8.286 8.770 -0.483
CF4 Carbon tetrafluoride 2.342 2.824 -0.482
CH3F Methyl fluoride 2.071 2.540 -0.469
BF3 Borane, trifluoro- 1.960 2.420 -0.460
CO2 Carbon dioxide 2.056 2.507 -0.451
C3H2N2 Malononitrile 5.346 5.790 -0.443
SiF4 Silicon tetrafluoride 2.877 3.319 -0.442
O2 Oxygen diatomic 1.131 1.562 -0.431
HD Deuterium hydride 0.374 0.791 -0.416
NO Nitric oxide 1.283 1.698 -0.415
H2 Hydrogen diatomic 0.374 0.787 -0.413
D2 Deuterium diatomic 0.374 0.783 -0.409
CO Carbon monoxide 1.546 1.953 -0.407
FCN Cyanogen fluoride 2.176 2.550 -0.374
O2 Oxygen diatomic 1.192 1.562 -0.370
PF5 Phosphorus pentafluoride 3.297 3.650 -0.353
N2 Nitrogen diatomic 1.403 1.710 -0.307
CO Carbon monoxide 1.705 1.953 -0.248
HF Hydrogen fluoride 0.562 0.800 -0.238
F2 Fluorine diatomic 0.958 1.160 -0.203
H2+ Hydrogen cation 0.307 0.469 -0.163
C10H8 Azulene 16.558 15.520 1.038
MgO magnesium oxide 7.816 1.750 6.066
CaO Calcium monoxide 11.243 2.841 8.402