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Comparison of polarizabilities for wB97X-D/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.412    
CH3CHClCH2CH3 Butane, 2-chloro- 8.826 12.499 -3.674
AsCl3 Arsenous trichloride 8.171 11.370 -3.199
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.804 11.301 -2.497
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.982 8.401 -2.418
TiCl4 Titanium tetrachloride 12.744 15.001 -2.256
PBr3 Phosphorus tribromide 12.127 14.380 -2.253
PCl3 Phosphorus trichloride 8.423 10.634 -2.211
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
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
(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
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
Si2H6 disilane 7.891 9.410 -1.519
Cl2 Chlorine diatomic 3.100 4.610 -1.510
C5H11Cl Pentane, 1-chloro- 10.580 12.000 -1.420
H2S Hydrogen sulfide 2.214 3.631 -1.417
CCl3CHO trichloroacetaldehyde 9.114 10.500 -1.386
CCl4 Carbon tetrachloride 8.648 10.002 -1.354
CH3CCl3 Ethane, 1,1,1-trichloro- 8.794 10.120 -1.326
CH3CH2Cl Ethyl chloride 5.273 6.590 -1.317
H2Se Hydrogen selenide 3.471 4.770 -1.299
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
C14H10 Anthracene 25.486 26.700 -1.214
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
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
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
C3H8O2 Methane, dimethoxy- 6.688 7.700 -1.012
C4H10O Methyl propyl ether 7.868 8.860 -0.992
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
CH3CH(NH2)CH3 2-Propanamine 6.821 7.769 -0.948
C5H10O 3-Pentanone 8.988 9.930 -0.942
NH2CH2CH2CH3 1-Propanamine 6.776 7.700 -0.924
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
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
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
C5H11N Piperidine 9.487 10.320 -0.833
CH3COCH2CH3 2-Butanone 7.359 8.190 -0.831
PH3 Phosphine 3.410 4.237 -0.826
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
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
C4H8O Furan, tetrahydro- 7.117 7.880 -0.763
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
N2H4 Hydrazine 2.805 3.460 -0.655
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
CH3F Methyl fluoride 1.918 2.540 -0.622
CHF2Cl difluorochloromethane 3.819 4.440 -0.620
O3 Ozone 2.462 3.079 -0.618
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
HCOOC2H5 Ethyl formate 6.285 6.880 -0.596
CH3COOCH3 methyl acetate 6.216 6.811 -0.595
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
C10H8 naphthalene 16.828 17.400 -0.572
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
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
C2H6 Ethane 3.737 4.226 -0.489
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
N2O Nitrous oxide 2.540 2.998 -0.458
CH2CHCHO Acrolein 5.923 6.379 -0.456
C6H4Cl2 1,3-dichlorobenzene 13.277 13.729 -0.453
C3H8 Propane 5.475 5.921 -0.446
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
CO Carbon monoxide 1.742 1.953 -0.211
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
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
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