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Comparison of polarizabilities for wB97X-D/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.641    
CH3CHClCH2CH3 Butane, 2-chloro- 9.016 12.499 -3.483
C16H10 Pyrene 27.118 29.720 -2.602
PBr3 Phosphorus tribromide 12.084 14.380 -2.295
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.062 11.301 -2.239
C14H10 Anthracene 24.612 26.700 -2.088
TiCl4 Titanium tetrachloride 12.949 15.001 -2.052
CHBr3 bromoform 9.830 11.840 -2.010
PCl3 Phosphorus trichloride 8.660 10.634 -1.974
AsCl3 Arsenous trichloride 9.485 11.370 -1.885
CH2CHCHCH2 1,3-Butadiene 7.012 8.881 -1.868
C5H12O 1-Pentanol 9.785 11.581 -1.796
CSe2 Carbon diselenide 9.481 11.269 -1.789
CS2 Carbon disulfide 7.008 8.749 -1.741
GeCl4 Germanium Tetrachloride 10.753 12.490 -1.738
BCl3 Borane, trichloro- 7.030 8.700 -1.670
CCl3CHO trichloroacetaldehyde 8.919 10.500 -1.582
CH2ClCHCl2 1,1,2-trichloroethane 8.688 10.260 -1.573
(CH3)3CC(CH3)3 tetramethylbutane 14.132 15.610 -1.478
(CH3)3CC(CH3)3 tetramethylbutane 14.135 15.610 -1.475
CH2Cl2 Methylene chloride 5.189 6.659 -1.470
CCl4 Carbon tetrachloride 8.563 10.002 -1.439
SiCl4 Silane, tetrachloro- 9.847 11.269 -1.422
C14H10 Phenanthrene 23.379 24.779 -1.400
CH2CHCHCH2 1,3-Butadiene 7.499 8.881 -1.381
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.030 8.401 -1.370
CH3CCl3 Ethane, 1,1,1-trichloro- 8.755 10.120 -1.364
CHFCl2 fluorodichloromethane 5.286 6.611 -1.324
CFCl3 Trichloromonofluoromethane 6.954 8.249 -1.295
CCl2O Phosgene 5.513 6.790 -1.277
CHCl3 Chloroform 6.876 8.129 -1.253
Cl2 Chlorine diatomic 3.366 4.610 -1.244
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.794 8.030 -1.236
C10H8 naphthalene 16.175 17.400 -1.225
C6H5CHO benzaldehyde 11.581 12.800 -1.219
BrCN Cyanogen bromide 4.609 5.824 -1.215
C2H6O2S Dimethyl sulfone 7.195 8.401 -1.205
Br2 Bromine diatomic 5.242 6.431 -1.189
C6H5OCH3 Anisole 11.928 13.100 -1.171
PF3 Phosphorus trifluoride 3.255 4.414 -1.160
H2Se Hydrogen selenide 3.614 4.770 -1.156
C2H4S Thiirane 5.768 6.910 -1.142
CH3CH2Cl Ethyl chloride 5.461 6.590 -1.129
C5H11Cl Pentane, 1-chloro- 10.878 12.000 -1.122
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.029 8.150 -1.121
CH3Br methyl bromide 4.502 5.610 -1.108
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.404 6.499 -1.096
CHClCCl2 Trichloroethylene 8.664 9.751 -1.087
CH3CHCl2 Ethane, 1,1-dichloro- 7.078 8.161 -1.082
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.924 8.000 -1.076
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.424 6.499 -1.075
CH3SCH3 Dimethyl sulfide 6.499 7.550 -1.051
C6H15N triethylamine 12.333 13.380 -1.047
C6H5CHCH2 Styrene 13.363 14.409 -1.047
C5H12 Propane, 2,2-dimethyl- 9.195 10.240 -1.044
CF2Cl2 difluorodichloromethane 5.327 6.370 -1.043
HBr hydrogen bromide 2.574 3.616 -1.042
CF3Br Bromotrifluoromethane 4.651 5.650 -0.999
C5H5N Pyridine 8.519 9.493 -0.974
O3 Ozone 2.114 3.079 -0.965
CH2CCl2 Ethene, 1,1-dichloro- 6.868 7.830 -0.962
C6H5OH phenol 9.948 10.909 -0.961
C6H5F Fluorobenzene 9.240 10.200 -0.960
C6H4O2 parabenzoquinone 10.273 11.229 -0.956
CH3CH2SH ethanethiol 6.431 7.380 -0.949
SeF6 Selenium hexafluoride 4.375 5.320 -0.945
C2H8N2 Ethylenediamine 6.261 7.200 -0.939
C6H10O cyclohexanone 10.127 11.061 -0.934
C3H8O2 Methane, dimethoxy- 6.776 7.700 -0.923
C9H20 Nonane 16.454 17.370 -0.916
C4H4N2O2 Uracil 9.176 10.090 -0.914
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.098 8.000 -0.903
CH3CH2SH ethanethiol 6.477 7.380 -0.902
CH2ClCH2OH 2-Chloroethanol 5.981 6.880 -0.899
OCS Carbonyl sulfide 4.193 5.090 -0.897
CF3Cl Methane, chlorotrifluoro- 3.756 4.650 -0.894
H2S Hydrogen sulfide 2.754 3.631 -0.876
CH3CH(NH2)CH3 2-Propanamine 6.902 7.769 -0.867
C4H5N Pyrrole 7.074 7.940 -0.865
C4H4O Furan 6.372 7.230 -0.857
CH3SOCH3 Dimethyl sulfoxide 7.124 7.969 -0.846
C5H8O Cyclopentanone 8.409 9.250 -0.841
CH2FCl fluorochloromethane 3.674 4.509 -0.835
C3H7NO dimethylformamide 6.982 7.809 -0.828
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.054 9.879 -0.826
C6H5NH2 aniline 10.764 11.581 -0.817
NH2CH2CH2CH3 1-Propanamine 6.884 7.700 -0.816
CH3Cl Methyl chloride 3.610 4.416 -0.806
C6H12 hex-1-ene 10.862 11.650 -0.788
C5H10O 3-Pentanone 9.154 9.930 -0.776
CH2CO Ketene 3.625 4.400 -0.775
C5H10 2-Pentene, (E)- 9.069 9.839 -0.771
C5H11N Piperidine 9.551 10.320 -0.769
CH3CCH propyne 4.783 5.550 -0.767
CH3CH2COOH Propanoic Acid 6.201 6.960 -0.759
HCl Hydrogen chloride 1.759 2.515 -0.756
SO2 Sulfur dioxide 3.129 3.882 -0.754
SF6 Sulfur Hexafluoride 3.737 4.490 -0.753
CH3COCH2CH3 2-Butanone 7.438 8.190 -0.752
C5H10 Cyclopentane 8.418 9.170 -0.752
C6H5Cl chlorobenzene 11.111 11.861 -0.750
C4H10O Methyl propyl ether 8.115 8.860 -0.745
C6H6 Benzene 9.216 9.959 -0.743
C3H7NO dimethylformamide 7.070 7.809 -0.740
C3H7NO dimethylformamide 7.070 7.809 -0.739
CH3COCH2CH3 2-Butanone 7.452 8.190 -0.739
CHOCHCHCH3 2-Butenal 7.764 8.500 -0.736
C4H6O2 2,3-Butanedione 7.467 8.201 -0.734
C4H6O2 2,3-Butanedione 7.471 8.201 -0.730
C4H6O2 2,3-Butanedione 7.473 8.201 -0.728
CH3CH2NH2 Ethylamine 5.148 5.870 -0.722
C4H4O2 2-Oxetanone, 4-methylene- 7.281 8.000 -0.719
C2H6O2 1,2-Ethanediol 4.998 5.710 -0.712
C5H12O Propane, 1-ethoxy- 9.974 10.680 -0.706
N2H4 Hydrazine 2.755 3.460 -0.705
C5H10O 2-Pentanone 9.226 9.930 -0.704
C5H10O 2-Pentanone 9.226 9.930 -0.704
CHF2Cl difluorochloromethane 3.736 4.440 -0.703
C3H8O2 Methane, dimethoxy- 6.999 7.700 -0.701
CH2CHCH2CH2CH3 1-pentene 8.951 9.650 -0.699
C5H11N Piperidine 9.622 10.320 -0.697
NO2 Nitrogen dioxide 2.214 2.910 -0.696
C6H5NO2 Nitrobenzene 11.564 12.259 -0.696
CH3CCCH3 2-Butyne 6.789 7.480 -0.691
NF3 Nitrogen trifluoride 2.119 2.810 -0.690
CH2CHCHO Acrolein 5.690 6.379 -0.689
C6H10 1-Hexyne 10.214 10.900 -0.687
CHOCH2CH2CH3 Butanal 7.498 8.180 -0.682
C3H7ONO Propyl nitrite 7.822 8.500 -0.678
C6H5CH3 toluene 11.185 11.861 -0.675
C2N2 Cyanogen 4.342 5.015 -0.673
C3H8O3 1,2,3-Propanetriol 7.191 7.860 -0.669
C4H8O Furan, tetrahydro- 7.218 7.880 -0.663
CH3NO2 Methane, nitro- 4.138 4.800 -0.662
GeF4 Germanium tetrafluoride 3.389 4.050 -0.661
CH3COOH Acetic acid 4.492 5.149 -0.657
C6H4Cl2 1,3-dichlorobenzene 13.089 13.729 -0.641
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.413 8.049 -0.636
CHONH2 formamide 3.446 4.080 -0.634
CHONH2 formamide 3.446 4.080 -0.633
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.252 7.880 -0.628
Si2H6 disilane 8.791 9.410 -0.619
C4H4S Thiophene 8.391 9.010 -0.619
C2H4 Ethylene 3.570 4.188 -0.618
C5H12 Pentane 9.263 9.879 -0.616
N2O Nitrous oxide 2.382 2.998 -0.616
C2H2 Acetylene 2.872 3.487 -0.615
C4H8O2 1,4-Dioxane 7.818 8.430 -0.612
C2H4O Ethylene oxide 3.823 4.431 -0.608
CH3CH2CHO Propanal 5.747 6.350 -0.603
C3H6 Cyclopropane 5.040 5.640 -0.600
CH3CH2OH Ethanol 4.519 5.112 -0.593
CH2CHCH2CH2CH3 1-pentene 9.061 9.650 -0.589
C8H18 Octane 14.653 15.239 -0.586
CH3CH2CH2CH3 Butane 7.435 8.020 -0.585
CH3OCH3 Dimethyl ether 4.575 5.160 -0.585
C4H10O 2-Butanol, (.+/-.)- 7.989 8.570 -0.581
C3H7OC3H7 di-n-propyl ether 11.640 12.219 -0.580
CH2CHCH2CH3 1-Butene 7.251 7.830 -0.579
C6H14 Hexane 11.050 11.630 -0.579
C2H5CN ethyl cyanide 5.673 6.240 -0.567
C4H10O 1-Butanol 8.004 8.570 -0.566
C4H10O 1-Butanol 8.005 8.570 -0.565
CH3CONH2 Acetamide 5.105 5.670 -0.564
HCOOC2H5 Ethyl formate 6.318 6.880 -0.563
CH3COOCH3 methyl acetate 6.251 6.811 -0.560
C3H7ONO Propyl nitrite 7.943 8.500 -0.557
C4H8O2 Ethyl acetate 8.066 8.620 -0.554
C4H8O2 Ethyl acetate 8.073 8.620 -0.547
CHF3 Methane, trifluoro- 2.255 2.801 -0.546
CH2CHCH3 Propene 5.444 5.990 -0.545
CH2F2 Methane, difluoro- 2.215 2.761 -0.545
CH3OCHO methyl formate 4.509 5.050 -0.541
C3H5Cl 1-Propene, 3-chloro- 6.861 7.400 -0.539
CH3COCH3 Acetone 5.734 6.270 -0.536
CF4 Carbon tetrafluoride 2.289 2.824 -0.535
CH3COCH3 Acetone 5.736 6.270 -0.533
C7H16 heptane 12.838 13.371 -0.533
C4H10O Ethoxy ethane 8.204 8.730 -0.525
C4H5N (E)-2-Butenenitrile 7.676 8.201 -0.525
CH3CH2CH2CH3 Butane 7.496 8.020 -0.524
CH3CH(CH3)CH3 Isobutane 7.494 8.009 -0.515
HCOOH Formic acid 2.808 3.319 -0.511
CH3CHCHCH3 2-Butene, (E)- 7.370 7.880 -0.511
H2CO Formaldehyde 2.262 2.770 -0.508
O2 Oxygen diatomic 1.057 1.562 -0.504
O2 Oxygen diatomic 1.058 1.562 -0.504
CH3CF3 Ethane, 1,1,1-trifluoro- 3.897 4.400 -0.502
C3H6O3 1,3,5-Trioxane 6.517 7.020 -0.502
NH3 Ammonia 1.621 2.103 -0.482
SiF4 Silicon tetrafluoride 2.838 3.319 -0.481
C3H7OC3H7 di-n-propyl ether 11.744 12.219 -0.475
CH3OH Methyl alcohol 2.747 3.210 -0.463
C5H9N Propanenitrile, 2,2-dimethyl- 9.132 9.591 -0.459
H2O Water 1.045 1.501 -0.456
HCN Hydrogen cyanide 2.147 2.593 -0.446
O2 Oxygen diatomic 1.132 1.562 -0.429
C4H2 Diacetylene 6.388 6.811 -0.423
C3H7OH 1-Propanol 6.254 6.670 -0.416
PF5 Phosphorus pentafluoride 3.238 3.650 -0.412
CH3NH2 methyl amine 3.342 3.754 -0.412
NO Nitric oxide 1.287 1.698 -0.411
BF3 Borane, trifluoro- 2.013 2.420 -0.407
CH3CHOHCH3 Isopropyl alcohol 6.272 6.670 -0.398
SiH4 Silane 4.394 4.777 -0.384
CO2 Carbon dioxide 2.131 2.507 -0.376
F2 Fluorine diatomic 0.796 1.160 -0.364
CH2CCH2 allene 5.329 5.690 -0.361
CH3CN Acetonitrile 3.932 4.280 -0.348
C6H5CN phenyl cyanide 11.635 11.981 -0.346
CH3F Methyl fluoride 2.204 2.540 -0.336
PH3 Phosphine 3.919 4.237 -0.318
C2H5SC2H5 Diethyl sulfide 10.245 10.549 -0.305
CH3NHCH3 Dimethylamine 5.169 5.447 -0.278
C2H6 Ethane 3.955 4.226 -0.271
N2 Nitrogen diatomic 1.441 1.710 -0.270
CO Carbon monoxide 1.688 1.953 -0.265
HF Hydrogen fluoride 0.536 0.800 -0.264
FCN Cyanogen fluoride 2.291 2.550 -0.259
C2H6 Ethane 3.992 4.226 -0.234
CH3CHO Acetaldehyde 4.058 4.278 -0.220
CH3COCH3 Acetone 6.051 6.270 -0.219
CH4 Methane 2.239 2.448 -0.209
HD Deuterium hydride 0.600 0.791 -0.191
H2 Hydrogen diatomic 0.600 0.787 -0.188
D2 Deuterium diatomic 0.600 0.783 -0.184
C3H8 Propane 5.743 5.921 -0.179
C12H10 biphenyl 19.500 19.640 -0.140
C3H2N2 Malononitrile 5.682 5.790 -0.107
H2+ Hydrogen cation 0.401 0.469 -0.068
CO Carbon monoxide 1.897 1.953 -0.056
N(CH3)3 Trimethylamine 7.032 7.076 -0.044
C5H8 Spiropentane 8.143 8.049 0.093
C5H12 Butane, 2-methyl- 9.200 8.770 0.431
C10H8 Azulene 17.813 15.520 2.293
C10H8 Azulene 17.816 15.520 2.296
CaO Calcium monoxide 6.027 2.841 3.187
MgO magnesium oxide 7.836 1.750 6.086