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Comparison of polarizabilities for wB97X-D/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.281    
CH3CHClCH2CH3 Butane, 2-chloro- 8.826 12.499 -3.674
AsCl3 Arsenous trichloride 8.171 11.370 -3.199
CH2ClCH2CH3 Propane, 1-chloro- 6.993 10.000 -3.007
CH2ClCH2CH3 Propane, 1-chloro- 7.052 10.000 -2.948
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.804 11.301 -2.497
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.982 8.401 -2.418
C2F6 hexafluoroethane 4.412 6.819 -2.407
TiCl4 Titanium tetrachloride 12.744 15.001 -2.256
PBr3 Phosphorus tribromide 12.127 14.380 -2.253
C10H8 naphthalene 15.178 17.400 -2.222
PCl3 Phosphorus trichloride 8.423 10.634 -2.211
C6H5Br bromobenzene 12.565 14.700 -2.135
C5H12O 1-Pentanol 9.501 11.581 -2.080
GeCl4 Germanium Tetrachloride 10.502 12.490 -1.989
BCl3 Borane, trichloro- 6.712 8.700 -1.988
C9H20 Nonane 15.436 17.370 -1.934
SiCl4 Silane, tetrachloro- 9.344 11.269 -1.926
CSe2 Carbon diselenide 9.365 11.269 -1.905
H2Se Hydrogen selenide 2.907 4.770 -1.863
BeH2 beryllium dihydride 2.485 4.340 -1.855
CS2 Carbon disulfide 6.902 8.749 -1.847
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.704 6.499 -1.795
CHBr3 bromoform 10.075 11.840 -1.765
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.739 6.499 -1.761
P Phosphorus atom 1.884 3.630 -1.746
(CH3)3CC(CH3)3 tetramethylbutane 13.890 15.610 -1.720
(CH3)3CC(CH3)3 tetramethylbutane 13.893 15.610 -1.717
S Sulfur atom 1.225 2.900 -1.675
CH2ClCH2OH 2-Chloroethanol 5.216 6.880 -1.664
HCCCl Chloroacetylene 4.412 6.070 -1.658
C16H10 Pyrene 28.073 29.720 -1.646
CH2ClCHCl2 1,1,2-trichloroethane 8.644 10.260 -1.617
CH2Cl2 Methylene chloride 5.050 6.659 -1.610
CH2CHCHCH2 1,3-Butadiene 7.324 8.881 -1.557
C3H4N2 1H-Pyrazole 5.692 7.230 -1.537
Si2H6 disilane 7.891 9.410 -1.519
Cl2 Chlorine diatomic 3.100 4.610 -1.510
CH2Br2 dibromomethane 7.208 8.680 -1.472
C5H11Cl Pentane, 1-chloro- 10.580 12.000 -1.420
NH2CH2CH2CH3 1-Propanamine 6.281 7.700 -1.419
H2S Hydrogen sulfide 2.214 3.631 -1.417
C3H4N2 1H-Imidazole 5.688 7.090 -1.402
CCl3CHO trichloroacetaldehyde 9.114 10.500 -1.386
CCl4 Carbon tetrachloride 8.648 10.002 -1.354
CH3CHBrCH3 i-propyl bromide 8.270 9.600 -1.330
CH3CCl3 Ethane, 1,1,1-trichloro- 8.794 10.120 -1.326
CH3CH2Cl Ethyl chloride 5.273 6.590 -1.317
C2H3Br vinyl bromide 6.290 7.590 -1.300
O3 Ozone 1.781 3.079 -1.298
CHFCl2 fluorodichloromethane 5.314 6.611 -1.296
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.760 8.030 -1.270
CHCl3 Chloroform 6.870 8.129 -1.260
C6H15N triethylamine 12.136 13.380 -1.243
C5H12 Propane, 2,2-dimethyl- 9.003 10.240 -1.237
CCl2O Phosgene 5.567 6.790 -1.223
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.936 8.150 -1.214
C6H12 Cyclohexane 9.786 11.000 -1.214
C14H10 Anthracene 25.486 26.700 -1.214
CH2CHCl Ethene, chloro- 5.204 6.410 -1.206
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.801 8.000 -1.200
CFCl3 Trichloromonofluoromethane 7.059 8.249 -1.191
CH3SCH3 Dimethyl sulfide 6.366 7.550 -1.184
CHClCCl2 Trichloroethylene 8.577 9.751 -1.173
N2H4 Hydrazine 2.287 3.460 -1.173
CH3Br methyl bromide 4.438 5.610 -1.172
C2N2 Cyanogen 3.847 5.015 -1.167
Br2 Bromine diatomic 5.270 6.431 -1.162
CH3CHCl2 Ethane, 1,1-dichloro- 7.007 8.161 -1.153
C2H4S Thiirane 5.761 6.910 -1.149
BrCN Cyanogen bromide 4.684 5.824 -1.140
HBr hydrogen bromide 2.519 3.616 -1.096
C8H18 Octane 14.169 15.239 -1.070
C6H12 Cyclohexane 9.932 11.000 -1.068
CH3CH2SH ethanethiol 6.319 7.380 -1.060
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.945 8.000 -1.056
C5H12O Propane, 1-ethoxy- 9.632 10.680 -1.048
NO2 Nitrogen dioxide 1.866 2.910 -1.044
CH2CHCHCH2 1,3-Butadiene 7.838 8.881 -1.042
C2H6O2S Dimethyl sulfone 7.364 8.401 -1.036
CH3Cl Methyl chloride 3.380 4.416 -1.036
CH2CCl2 Ethene, 1,1-dichloro- 6.809 7.830 -1.021
CH3CH2CH2CN Butanenitrile 7.387 8.400 -1.013
C3H8O2 Methane, dimethoxy- 6.688 7.700 -1.012
CH3CH2SH ethanethiol 6.391 7.380 -0.989
HCl Hydrogen chloride 1.538 2.515 -0.976
C7H16 heptane 12.406 13.371 -0.964
C6H14 Hexane 10.671 11.630 -0.959
C5H12 Pentane 8.926 9.879 -0.954
N2O Nitrous oxide 2.045 2.998 -0.952
CH3CH(NH2)CH3 2-Propanamine 6.821 7.769 -0.948
C5H10O 3-Pentanone 8.988 9.930 -0.942
C6H10O cyclohexanone 10.143 11.061 -0.917
CF2Cl2 difluorodichloromethane 5.456 6.370 -0.914
OCS Carbonyl sulfide 4.178 5.090 -0.912
C3H7OC3H7 di-n-propyl ether 11.313 12.219 -0.906
C5H10 2-Pentene, (E)- 8.936 9.839 -0.904
C3H8O2 Methane, dimethoxy- 6.797 7.700 -0.903
PF3 Phosphorus trifluoride 3.519 4.414 -0.895
CHCCH2CH3 1-Butyne 6.517 7.410 -0.893
CH2FCl fluorochloromethane 3.618 4.509 -0.892
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.991 9.879 -0.889
C3H7OC3H7 di-n-propyl ether 11.334 12.219 -0.886
C2H5Br Ethyl bromide 6.396 7.280 -0.884
CH3CH2CH2Br n-propyl bromide 8.200 9.070 -0.870
CH3CCH propyne 4.684 5.550 -0.866
CH3CH2CH2CH3 Butane 7.163 8.020 -0.856
C2H8N2 Ethylenediamine 6.351 7.200 -0.849
CH3CCCH3 2-Butyne 6.631 7.480 -0.849
C6H5OCH3 Anisole 12.254 13.100 -0.845
CH3COCH2CH3 2-Butanone 7.345 8.190 -0.845
C6H12 hex-1-ene 10.816 11.650 -0.834
C6H10 1-Hexyne 10.066 10.900 -0.834
C5H10O 2-Pentanone 9.096 9.930 -0.834
C5H10O 2-Pentanone 9.096 9.930 -0.834
CH3C6H4CH3 paraxylene 13.426 14.260 -0.834
C5H11N Piperidine 9.487 10.320 -0.833
CH3COCH2CH3 2-Butanone 7.359 8.190 -0.831
C5H8O Cyclopentanone 8.426 9.250 -0.824
CH3CH2CH2CH3 Butane 7.197 8.020 -0.822
CH3NH2 methyl amine 2.941 3.754 -0.812
C4H10O Ethoxy ethane 7.923 8.730 -0.807
NH3 Ammonia 1.296 2.103 -0.806
C4H10O 1-Butanol 7.765 8.570 -0.805
CH3CH2NH2 Ethylamine 5.070 5.870 -0.800
SiH4 Silane 3.988 4.777 -0.790
CHOCH2CH2CH3 Butanal 7.392 8.180 -0.788
PH3 Phosphine 3.450 4.237 -0.787
C2H6O2 1,2-Ethanediol 4.923 5.710 -0.787
CH3SOCH3 Dimethyl sulfoxide 7.188 7.969 -0.781
C3H7NO dimethylformamide 7.030 7.809 -0.780
C3H7NO dimethylformamide 7.030 7.809 -0.779
C4H10O 1-Butanol 7.803 8.570 -0.767
C5H11N Piperidine 9.558 10.320 -0.762
CH3OCH3 Dimethyl ether 4.402 5.160 -0.758
CH3CH2COOH Propanoic Acid 6.205 6.960 -0.756
C6H5CHO benzaldehyde 12.045 12.800 -0.755
CH3CH(CH3)CH3 Isobutane 7.255 8.009 -0.755
CH3CH2OH Ethanol 4.378 5.112 -0.734
C4H10O 2-Butanol, (.+/-.)- 7.845 8.570 -0.725
CH2CHCH2CH2CH3 1-pentene 8.927 9.650 -0.723
CF3Br Bromotrifluoromethane 4.930 5.650 -0.720
CF3Cl Methane, chlorotrifluoro- 3.934 4.650 -0.716
C3H6 Cyclopropane 4.949 5.640 -0.691
C2H2 Acetylene 2.806 3.487 -0.680
CH2CO Ketene 3.735 4.400 -0.664
C4H6O2 2,3-Butanedione 7.538 8.201 -0.663
CH3CH2CHO Propanal 5.690 6.350 -0.660
C4H6O2 2,3-Butanedione 7.542 8.201 -0.659
C4H6O2 2,3-Butanedione 7.543 8.201 -0.658
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.393 8.049 -0.656
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.230 7.880 -0.651
C4H8O2 Ethyl acetate 7.974 8.620 -0.646
C2H4O Ethylene oxide 3.787 4.431 -0.644
C5H5N Pyridine 8.850 9.493 -0.643
NO Nitric oxide 1.056 1.698 -0.642
C3H8O3 1,2,3-Propanetriol 7.225 7.860 -0.635
C3H8 Propane 5.294 5.921 -0.628
CH3F Methyl fluoride 1.918 2.540 -0.622
CHF2Cl difluorochloromethane 3.819 4.440 -0.620
C2H5CN ethyl cyanide 5.623 6.240 -0.617
C4H8O2 1,4-Dioxane 7.815 8.430 -0.615
C3H7OH 1-Propanol 6.060 6.670 -0.610
C3H7ONO Propyl nitrite 7.894 8.500 -0.606
CH3COOCH3 methyl acetate 6.216 6.811 -0.595
C2H6 Ethane 3.634 4.226 -0.592
C4H8O2 Ethyl acetate 8.029 8.620 -0.590
CH2CHCH2CH2CH3 1-pentene 9.059 9.650 -0.590
CH3CHCHCH3 2-Butene, (E)- 7.296 7.880 -0.584
C6H5F Fluorobenzene 9.617 10.200 -0.583
CH3COOH Acetic acid 4.567 5.149 -0.583
C2H4 Ethylene 3.617 4.188 -0.571
CHOCHCHCH3 2-Butenal 7.932 8.500 -0.568
C14H10 Phenanthrene 24.212 24.779 -0.567
C4H4O Furan 6.664 7.230 -0.566
CH3OH Methyl alcohol 2.646 3.210 -0.564
C4H2 Diacetylene 6.250 6.811 -0.561
C2H6 Ethane 3.674 4.226 -0.552
CH3COCH3 Acetone 5.717 6.270 -0.552
CH3COCH3 Acetone 5.719 6.270 -0.550
CH2CHCH2CH3 1-Butene 7.280 7.830 -0.550
C6H5OH phenol 10.361 10.909 -0.549
C3H5Cl 1-Propene, 3-chloro- 6.861 7.400 -0.539
C2H5SC2H5 Diethyl sulfide 10.010 10.549 -0.539
H2CO Formaldehyde 2.240 2.770 -0.529
C3H7ONO Propyl nitrite 7.984 8.500 -0.516
CO Carbon monoxide 1.443 1.953 -0.510
CH3CHOHCH3 Isopropyl alcohol 6.162 6.670 -0.508
CH3OCHO methyl formate 4.542 5.050 -0.508
CH2CHCH3 Propene 5.485 5.990 -0.505
H2O Water 1.000 1.501 -0.501
C6H5CHCH2 Styrene 13.909 14.409 -0.500
CH2F2 Methane, difluoro- 2.264 2.761 -0.497
SO2 Sulfur dioxide 3.391 3.882 -0.491
CHONH2 formamide 3.592 4.080 -0.488
CHONH2 formamide 3.592 4.080 -0.487
N2 Nitrogen diatomic 1.228 1.710 -0.482
CH4 Methane 1.967 2.448 -0.481
C4H4O2 2-Oxetanone, 4-methylene- 7.520 8.000 -0.480
HCN Hydrogen cyanide 2.115 2.593 -0.478
C4H4N2O2 Uracil 9.612 10.090 -0.478
CH3NO2 Methane, nitro- 4.337 4.800 -0.463
C6H5Cl chlorobenzene 11.398 11.861 -0.463
C4H5N Pyrrole 7.479 7.940 -0.461
CH2CHCHO Acrolein 5.923 6.379 -0.456
C6H4Cl2 1,3-dichlorobenzene 13.277 13.729 -0.453
C5H9N Propanenitrile, 2,2-dimethyl- 9.154 9.591 -0.437
CH3CONH2 Acetamide 5.236 5.670 -0.433
HD Deuterium hydride 0.379 0.791 -0.412
CH3NHCH3 Dimethylamine 5.036 5.447 -0.411
H2 Hydrogen diatomic 0.379 0.787 -0.409
SeF6 Selenium hexafluoride 4.912 5.320 -0.408
D2 Deuterium diatomic 0.379 0.783 -0.404
C4H5N (E)-2-Butenenitrile 7.797 8.201 -0.403
HCOOH Formic acid 2.918 3.319 -0.402
CH3CN Acetonitrile 3.883 4.280 -0.396
BF3 Borane, trifluoro- 2.037 2.420 -0.383
CHF3 Methane, trifluoro- 2.419 2.801 -0.382
CH3CF3 Ethane, 1,1,1-trifluoro- 4.018 4.400 -0.382
C3H6O3 1,3,5-Trioxane 6.645 7.020 -0.375
GeF4 Germanium tetrafluoride 3.676 4.050 -0.374
C6H4O2 parabenzoquinone 10.863 11.229 -0.367
NF3 Nitrogen trifluoride 2.459 2.810 -0.351
C6H5CH3 toluene 11.511 11.861 -0.350
SiF4 Silicon tetrafluoride 2.975 3.319 -0.345
O2 Oxygen diatomic 1.222 1.562 -0.339
O2 Oxygen diatomic 1.222 1.562 -0.339
C6H6 Benzene 9.629 9.959 -0.331
CO2 Carbon dioxide 2.186 2.507 -0.322
C6H5NH2 aniline 11.262 11.581 -0.319
CH2CCH2 allene 5.390 5.690 -0.300
SF6 Sulfur Hexafluoride 4.195 4.490 -0.295
CF4 Carbon tetrafluoride 2.529 2.824 -0.295
O2 Oxygen diatomic 1.289 1.562 -0.273
C4H4S Thiophene 8.757 9.010 -0.253
HF Hydrogen fluoride 0.554 0.800 -0.246
CH3CHO Acetaldehyde 4.054 4.278 -0.224
FCN Cyanogen fluoride 2.337 2.550 -0.213
F2 Fluorine diatomic 0.984 1.160 -0.176
N(CH3)3 Trimethylamine 6.904 7.076 -0.172
CH3COCH3 Acetone 6.113 6.270 -0.157
H2+ Hydrogen cation 0.337 0.469 -0.132
C6H5NO2 Nitrobenzene 12.149 12.259 -0.110
PF5 Phosphorus pentafluoride 3.543 3.650 -0.106
C3H2N2 Malononitrile 5.786 5.790 -0.004
C24H12 Coronene 42.544 42.499 0.045
CO Carbon monoxide 2.019 1.953 0.066
C5H8 Spiropentane 8.150 8.049 0.100
C6H5CN phenyl cyanide 12.103 11.981 0.122
C5H12 Butane, 2-methyl- 8.932 8.770 0.162
C6F6 hexafluorobenzene 9.971 9.580 0.390
B3N3H6 borazine 8.503 8.000 0.502
C12H10 biphenyl 20.295 19.640 0.655
C10H8 Azulene 18.655 15.520 3.135
C10H8 Azulene 18.661 15.520 3.141
MgO magnesium oxide 8.215 1.750 6.465
CaO Calcium monoxide 13.923 2.841 11.082