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Comparison of polarizabilities for mPW1PW91/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.010    
ClF3 Chlorine trifluoride 3.231 7.483 -4.252
ClF3 Chlorine trifluoride 3.792 7.483 -3.691
SiH3Cl chlorosilane 5.643 9.113 -3.470
CH3CHClCH2CH3 Butane, 2-chloro- 9.037 12.499 -3.462
C60 Buckminsterfullerene 75.903 79.000 -3.097
CH2ClCH2CH3 Propane, 1-chloro- 7.205 10.000 -2.794
CH2ClCH2CH3 Propane, 1-chloro- 7.284 10.000 -2.716
C6H5Br bromobenzene 12.179 14.700 -2.521
Li Lithium atom 21.911 24.330 -2.419
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.083 11.301 -2.218
PBr3 Phosphorus tribromide 12.201 14.380 -2.179
C16H10 Pyrene 27.582 29.720 -2.138
CHBr3 bromoform 9.891 11.840 -1.949
CSe2 Carbon diselenide 9.341 11.269 -1.928
PCl3 Phosphorus trichloride 8.726 10.634 -1.908
CH2CHCHCH2 1,3-Butadiene 7.059 8.881 -1.822
AsCl3 Arsenous trichloride 9.561 11.370 -1.809
CS2 Carbon disulfide 6.962 8.749 -1.787
C5H12O 1-Pentanol 9.808 11.581 -1.772
GeCl4 Germanium Tetrachloride 10.844 12.490 -1.647
BCl3 Borane, trichloro- 7.064 8.700 -1.636
Cl2CS Thiophosgene 7.969 9.573 -1.604
CH2Br2 dibromomethane 7.124 8.680 -1.556
BeH2 beryllium dihydride 2.786 4.340 -1.554
CH2ClCHCl2 1,1,2-trichloroethane 8.730 10.260 -1.531
CCl3CHO trichloroacetaldehyde 8.977 10.500 -1.524
(CH3)3CC(CH3)3 tetramethylbutane 14.151 15.610 -1.459
C2H3Br vinyl bromide 6.133 7.590 -1.457
CH2Cl2 Methylene chloride 5.208 6.659 -1.451
HCCCl Chloroacetylene 4.650 6.070 -1.420
N2O4 Dinitrogen tetroxide 5.115 6.495 -1.380
CCl4 Carbon tetrachloride 8.640 10.002 -1.363
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.052 8.401 -1.349
SiCl4 Silane, tetrachloro- 9.927 11.269 -1.342
CH2CHCHCH2 1,3-Butadiene 7.554 8.881 -1.327
CH3CCl3 Ethane, 1,1,1-trichloro- 8.799 10.120 -1.321
CH3CHBrCH3 i-propyl bromide 8.289 9.600 -1.311
CHFCl2 fluorodichloromethane 5.303 6.611 -1.307
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.600 17.886 -1.286
CFCl3 Trichloromonofluoromethane 6.979 8.249 -1.270
CCl2O Phosgene 5.523 6.790 -1.267
Cl2 Chlorine diatomic 3.366 4.610 -1.244
CHCl3 Chloroform 6.909 8.129 -1.220
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.817 8.030 -1.213
BrCN Cyanogen bromide 4.616 5.824 -1.207
C2H3Cl Ethene, chloro- 5.204 6.410 -1.206
Br2 Bromine diatomic 5.229 6.431 -1.202
C2H6O2S Dimethyl sulfone 7.225 8.401 -1.176
PF3 Phosphorus trifluoride 3.245 4.414 -1.169
BBr3 Boron tribromide 10.185 11.351 -1.166
H2Se Hydrogen selenide 3.608 4.770 -1.162
C2H4S Thiirane 5.756 6.910 -1.153
C6H5CHO benzaldehyde 11.658 12.800 -1.142
CH3CH2Cl Ethyl chloride 5.468 6.590 -1.121
C6H5OCH3 Anisole 11.981 13.100 -1.118
CH3Br methyl bromide 4.493 5.610 -1.117
C5H11Cl Pentane, 1-chloro- 10.906 12.000 -1.094
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.409 6.499 -1.091
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.065 8.150 -1.085
C10H8 naphthalene 16.316 17.400 -1.084
CH3CHCl2 Ethane, 1,1-dichloro- 7.100 8.161 -1.061
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.440 6.499 -1.059
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.946 8.000 -1.054
CHClCCl2 Trichloroethylene 8.705 9.751 -1.046
CH3SCH3 Dimethyl sulfide 6.507 7.550 -1.043
HBr hydrogen bromide 2.576 3.616 -1.040
P4 Phosphorus tetramer 12.551 13.589 -1.037
CF2Cl2 difluorodichloromethane 5.340 6.370 -1.031
C5H12 Propane, 2,2-dimethyl- 9.214 10.240 -1.026
As4 Arsenic tetramer 16.282 17.293 -1.011
CF3Br Bromotrifluoromethane 4.648 5.650 -1.002
O3 Ozone 2.092 3.079 -0.987
C6H15N triethylamine 12.399 13.380 -0.980
C5H5N Pyridine 8.522 9.493 -0.971
C6H12 Cyclohexane 10.034 11.000 -0.966
P Phosphorus atom 2.672 3.630 -0.958
SeF6 Selenium hexafluoride 4.367 5.320 -0.952
C6H5F Fluorobenzene 9.253 10.200 -0.947
CH2CCl2 Ethene, 1,1-dichloro- 6.893 7.830 -0.937
C6H5OH phenol 9.973 10.909 -0.936
CH3CH2SH ethanethiol 6.446 7.380 -0.933
CH3CH2CH2CN Butanenitrile 7.480 8.400 -0.920
OCS Carbonyl sulfide 4.175 5.090 -0.916
C2H8N2 Ethylenediamine 6.285 7.200 -0.915
C6H10O cyclohexanone 10.154 11.061 -0.906
C6H5CHCH2 Styrene 13.511 14.409 -0.899
CF3Cl Methane, chlorotrifluoro- 3.753 4.650 -0.897
CH2ClCH2OH 2-Chloroethanol 5.988 6.880 -0.892
C6H4O2 parabenzoquinone 10.340 11.229 -0.889
CH3CH2SH ethanethiol 6.501 7.380 -0.878
C3H4N2 1H-Pyrazole 6.354 7.230 -0.876
C6H12 Cyclohexane 10.131 11.000 -0.869
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.136 8.000 -0.865
H2S Hydrogen sulfide 2.766 3.631 -0.864
Cl Chlorine atom 1.316 2.180 -0.864
C2H5Br Ethyl bromide 6.419 7.280 -0.862
C4H5N Pyrrole 7.078 7.940 -0.861
C9H20 Nonane 16.511 17.370 -0.859
C4H4O Furan 6.378 7.230 -0.852
CH3CH(NH2)CH3 2-Propanamine 6.918 7.769 -0.851
C5H8O Cyclopentanone 8.411 9.250 -0.839
CH2CHCHO Acrolein 5.548 6.379 -0.832
CH2FCl fluorochloromethane 3.678 4.509 -0.832
CH3SOCH3 Dimethyl sulfoxide 7.155 7.969 -0.814
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.066 9.879 -0.814
CH3Cl Methyl chloride 3.607 4.416 -0.809
NH2CH2CH2CH3 1-Propanamine 6.893 7.700 -0.806
CHCCH2CH3 1-Butyne 6.615 7.410 -0.795
CH3CH2CH2Br n-propyl bromide 8.276 9.070 -0.794
CH2CO Ketene 3.606 4.400 -0.794
AsH3 Arsine 4.675 5.468 -0.793
C3F8 perfluoropropane 5.748 6.525 -0.776
C6H5NH2 aniline 10.812 11.581 -0.769
C6H12 hex-1-ene 10.892 11.650 -0.759
C5H10 Cyclopentane 8.411 9.170 -0.758
SF6 Sulfur Hexafluoride 3.733 4.490 -0.757
C10H22 Decane 18.343 19.100 -0.756
CH3CCH propyne 4.795 5.550 -0.755
CH3CH2COOH Propanoic Acid 6.207 6.960 -0.753
C5H10O 3-Pentanone 9.177 9.930 -0.753
SO2 Sulfur dioxide 3.134 3.882 -0.749
HCl Hydrogen chloride 1.766 2.515 -0.748
C5H10 2-Pentene, (E)- 9.096 9.839 -0.744
C6H6 Benzene 9.225 9.959 -0.734
C5H11N Piperidine 9.587 10.320 -0.732
C3H4N2 1H-Imidazole 6.370 7.090 -0.720
NO2 Nitrogen dioxide 2.191 2.910 -0.719
CH3COCH2CH3 2-Butanone 7.474 8.190 -0.717
C4H6O2 2,3-Butanedione 7.485 8.201 -0.716
C4H4O2 2-Oxetanone, 4-methylene- 7.287 8.000 -0.714
C3H7NO dimethylformamide 7.098 7.809 -0.711
CH3CH2NH2 Ethylamine 5.163 5.870 -0.707
C4H10O Methyl propyl ether 8.154 8.860 -0.706
N2H4 Hydrazine 2.755 3.460 -0.705
C6H5Cl chlorobenzene 11.156 11.861 -0.704
NF3 Nitrogen trifluoride 2.108 2.810 -0.701
CHF2Cl difluorochloromethane 3.740 4.440 -0.699
C2H6O2 1,2-Ethanediol 5.012 5.710 -0.698
CHOCHCHCH3 2-Butenal 7.811 8.500 -0.689
SO3 Sulfur trioxide 3.609 4.297 -0.688
CH2CHCH2CH2CH3 1-pentene 8.968 9.650 -0.682
C5H12O Propane, 1-ethoxy- 10.000 10.680 -0.680
Ar Argon atom 0.987 1.664 -0.678
CH2CHCHO Acrolein 5.703 6.379 -0.676
C5H10O 2-Pentanone 9.256 9.930 -0.674
CHOCH2CH2CH3 Butanal 7.508 8.180 -0.672
CF3CHF2 pentafluoroethane 3.953 4.623 -0.671
F2SO Thionyl Fluoride 3.257 3.927 -0.670
GeF4 Germanium tetrafluoride 3.380 4.050 -0.670
CH3NO2 Methane, nitro- 4.133 4.800 -0.666
C3H8O3 1,2,3-Propanetriol 7.198 7.860 -0.661
C2F6 hexafluoroethane 4.010 4.668 -0.658
CH3COOH Acetic acid 4.495 5.149 -0.655
C2N2 Cyanogen 4.360 5.015 -0.655
CF3CH2F 1,1,1,2-tetrafluoroethane 3.904 4.549 -0.646
C6H10 1-Hexyne 10.259 10.900 -0.641
C6H5CH3 toluene 11.222 11.861 -0.639
N2O Nitrous oxide 2.364 2.998 -0.634
CH3CCCH3 2-Butyne 6.848 7.480 -0.633
C2H2 Acetylene 2.856 3.487 -0.631
C3H7ONO Propyl nitrite 7.871 8.500 -0.629
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.420 8.049 -0.629
C2H4 Ethylene 3.560 4.188 -0.628
C10H16 adamantane 15.306 15.930 -0.624
CHONH2 formamide 3.462 4.080 -0.618
CHONH2 formamide 3.462 4.080 -0.618
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.265 7.880 -0.615
C3H6 Cyclopropane 5.028 5.640 -0.612
C2H4O Ethylene oxide 3.819 4.431 -0.611
C4H4S Thiophene 8.400 9.010 -0.610
C5H12 Pentane 9.272 9.879 -0.608
C6H5NO2 Nitrobenzene 11.653 12.259 -0.607
CH3CH2CHO Propanal 5.746 6.350 -0.604
CH3CH2OH Ethanol 4.522 5.112 -0.591
CH3OCH3 Dimethyl ether 4.583 5.160 -0.577
C4H8O2 1,4-Dioxane 7.856 8.430 -0.575
CH2CHCH2CH2CH3 1-pentene 9.076 9.650 -0.574
C4H10O 2-Butanol, (.+/-.)- 7.998 8.570 -0.571
CH3SH Methanethiol 4.615 5.186 -0.571
CH2CHCH2CH3 1-Butene 7.265 7.830 -0.565
Si2H6 disilane 8.845 9.410 -0.565
C6H14 Hexane 11.066 11.630 -0.563
C2H5CN ethyl cyanide 5.678 6.240 -0.562
C3H7OC3H7 di-n-propyl ether 11.665 12.219 -0.554
HCOOC2H5 Ethyl formate 6.327 6.880 -0.554
C6H4Cl2 1,3-dichlorobenzene 13.178 13.729 -0.551
C8H18 Octane 14.689 15.239 -0.550
CHF3 Methane, trifluoro- 2.252 2.801 -0.549
CH2CHCH3 Propene 5.441 5.990 -0.548
CH2F2 Methane, difluoro- 2.214 2.761 -0.547
CH3COOCH3 methyl acetate 6.265 6.811 -0.546
CF4 Carbon tetrafluoride 2.279 2.824 -0.545
C4H10O 1-Butanol 8.025 8.570 -0.545
CH3CONH2 Acetamide 5.130 5.670 -0.539
CH3OCHO methyl formate 4.515 5.050 -0.535
C3H7ONO Propyl nitrite 7.966 8.500 -0.534
C4H8O2 Ethyl acetate 8.088 8.620 -0.532
CH3CH2CH2CH3 Butane 7.499 8.020 -0.520
CH3CH(CH3)CH3 Isobutane 7.490 8.009 -0.519
CH3COCH3 Acetone 5.752 6.270 -0.517
CH3CF3 Ethane, 1,1,1-trifluoro- 3.889 4.400 -0.510
O2 Oxygen diatomic 1.052 1.562 -0.510
HCOOH Formic acid 2.810 3.319 -0.509
H2CO Formaldehyde 2.263 2.770 -0.507
C4H10O Ethoxy ethane 8.224 8.730 -0.505
C7H16 heptane 12.873 13.371 -0.497
SiF4 Silicon tetrafluoride 2.833 3.319 -0.486
C3H6O3 1,3,5-Trioxane 6.535 7.020 -0.484
NH3 Ammonia 1.619 2.103 -0.484
CH3CHCHCH3 2-Butene, (E)- 7.397 7.880 -0.484
C4H5N (E)-2-Butenenitrile 7.734 8.201 -0.467
CH3OH Methyl alcohol 2.748 3.210 -0.461
H2O Water 1.041 1.501 -0.460
HCOOH Formic acid 2.860 3.319 -0.460
HCN Hydrogen cyanide 2.136 2.593 -0.457
C5H9N Propanenitrile, 2,2-dimethyl- 9.139 9.591 -0.452
C3H7OC3H7 di-n-propyl ether 11.784 12.219 -0.436
O2 Oxygen diatomic 1.128 1.562 -0.434
C3H7OH 1-Propanol 6.244 6.670 -0.426
PF5 Phosphorus pentafluoride 3.225 3.650 -0.425
BF3 Borane, trifluoro- 2.001 2.420 -0.419
NO Nitric oxide 1.280 1.698 -0.418
B Boron atom 2.616 3.030 -0.414
C3H7OH 1-Propanol 6.259 6.670 -0.411
CH3NH2 methyl amine 3.346 3.754 -0.407
CO2 Carbon dioxide 2.117 2.507 -0.390
CH3CHOHCH3 Isopropyl alcohol 6.280 6.670 -0.390
SiH4 Silane 4.407 4.777 -0.371
F2 Fluorine diatomic 0.795 1.160 -0.366
CH2CCH2 allene 5.327 5.690 -0.363
CH3CN Acetonitrile 3.932 4.280 -0.348
C4H2 Diacetylene 6.466 6.811 -0.345
CH3F Methyl fluoride 2.202 2.540 -0.338
B2H6 Diborane 4.785 5.115 -0.331
PH3 Phosphine 3.927 4.237 -0.310
C3H5Cl 1-Propene, 3-chloro- 7.090 7.400 -0.310
C3F6 hexafluoropropene 5.533 5.838 -0.306
C2H6 Ethane 3.943 4.226 -0.283
N2 Nitrogen diatomic 1.432 1.710 -0.278
CO Carbon monoxide 1.675 1.953 -0.278
HF Hydrogen fluoride 0.533 0.800 -0.268
FCN Cyanogen fluoride 2.284 2.550 -0.266
C6H5CN phenyl cyanide 11.715 11.981 -0.266
C2H5SC2H5 Diethyl sulfide 10.289 10.549 -0.260
CH3NHCH3 Dimethylamine 5.188 5.447 -0.260
C2H6 Ethane 3.982 4.226 -0.244
Ne Neon atom 0.155 0.381 -0.226
C2H5F fluoroethane 3.941 4.164 -0.223
CH3CHO Acetaldehyde 4.064 4.278 -0.214
CH4 Methane 2.236 2.448 -0.212
HD Deuterium hydride 0.597 0.791 -0.194
H2 Hydrogen diatomic 0.597 0.787 -0.191
D2 Deuterium diatomic 0.597 0.783 -0.186
C3H8 Propane 5.739 5.921 -0.183
C3H2N2 Malononitrile 5.694 5.790 -0.096
CO Carbon monoxide 1.861 1.953 -0.092
H2+ Hydrogen cation 0.402 0.469 -0.068
C24H12 Coronene 42.433 42.499 -0.066
N(CH3)3 Trimethylamine 7.050 7.076 -0.026
GeH4 Germane 4.812 4.770 0.042
C6F6 hexafluorobenzene 9.624 9.580 0.044
Na Sodium atom 24.205 24.110 0.095
C5H8 Spiropentane 8.154 8.049 0.105
C12H10 biphenyl 19.770 19.640 0.130
C5H12 Butane, 2-methyl- 9.201 8.770 0.431
B3N3H6 borazine 8.616 8.000 0.615
Be Beryllium atom 6.367 5.600 0.767
N2 Nitrogen diatomic 2.488 1.710 0.778
C10H8 Azulene 17.839 15.520 2.319
CaO Calcium monoxide 6.396 2.841 3.555
MgO magnesium oxide 7.733 1.750 5.983