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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    
ClF3 Chlorine trifluoride 2.818 7.483 -4.665
SiH3Cl chlorosilane 4.941 9.113 -4.172
ClF3 Chlorine trifluoride 3.355 7.483 -4.128
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
BCl3 Borane, trichloro- 5.850 8.700 -2.850
CH2Br2 dibromomethane 5.891 8.680 -2.789
CCl4 Carbon tetrachloride 7.259 10.002 -2.743
CS2 Carbon disulfide 6.020 8.749 -2.729
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.804 11.301 -2.497
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.982 8.401 -2.418
CHCl3 Chloroform 5.763 8.129 -2.366
As4 Arsenic tetramer 14.956 17.293 -2.337
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.549 17.886 -2.337
CH2Cl2 Methylene chloride 4.336 6.659 -2.323
TiCl4 Titanium tetrachloride 12.744 15.001 -2.256
PBr3 Phosphorus tribromide 12.127 14.380 -2.253
Br2 Bromine diatomic 4.193 6.431 -2.239
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
C6H5CHO benzaldehyde 10.703 12.800 -2.097
C5H12O 1-Pentanol 9.501 11.581 -2.080
N2O4 Dinitrogen tetroxide 4.458 6.495 -2.037
GeCl4 Germanium Tetrachloride 10.502 12.490 -1.989
CF2Cl2 difluorodichloromethane 4.392 6.370 -1.978
BrCN Cyanogen bromide 3.857 5.824 -1.967
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
CF3Br Bromotrifluoromethane 3.781 5.650 -1.869
H2Se Hydrogen selenide 2.907 4.770 -1.863
BeH2 beryllium dihydride 2.485 4.340 -1.855
CH3Br methyl bromide 3.760 5.610 -1.850
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.704 6.499 -1.795
C2H6O2S Dimethyl sulfone 6.615 8.401 -1.786
CH3SCH3 Dimethyl sulfide 5.778 7.550 -1.772
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
C2H5Br Ethyl bromide 5.557 7.280 -1.724
(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
CH3CH2SH ethanethiol 5.744 7.380 -1.635
CH2ClCHCl2 1,1,2-trichloroethane 8.644 10.260 -1.617
CF3Cl Methane, chlorotrifluoro- 3.034 4.650 -1.616
Cl2CS Thiophosgene 7.965 9.573 -1.608
OCS Carbonyl sulfide 3.529 5.090 -1.561
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
C4H4O Furan 5.745 7.230 -1.485
CH3SOCH3 Dimethyl sulfoxide 6.500 7.969 -1.469
C6H6 Benzene 8.521 9.959 -1.438
C5H11Cl Pentane, 1-chloro- 10.580 12.000 -1.420
NH2CH2CH2CH3 1-Propanamine 6.281 7.700 -1.419
H2S Hydrogen sulfide 2.213 3.631 -1.417
C3H4N2 1H-Imidazole 5.688 7.090 -1.402
CCl3CHO trichloroacetaldehyde 9.114 10.500 -1.386
CH3Cl Methyl chloride 3.042 4.416 -1.374
CH2CHCHO Acrolein 5.007 6.379 -1.372
C4H10O Methyl propyl ether 7.489 8.860 -1.371
AsH3 Arsine 4.113 5.468 -1.355
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
CF3CHF2 pentafluoroethane 3.308 4.623 -1.315
C2H3Br vinyl bromide 6.290 7.590 -1.300
O3 Ozone 1.781 3.079 -1.298
CH3CCH propyne 4.253 5.550 -1.297
CHFCl2 fluorodichloromethane 5.314 6.611 -1.296
C4H8O2 Ethyl acetate 7.343 8.620 -1.276
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.760 8.030 -1.270
SF6 Sulfur Hexafluoride 3.237 4.490 -1.253
C6H15N triethylamine 12.136 13.380 -1.243
CH2CO Ketene 3.163 4.400 -1.237
C5H12 Propane, 2,2-dimethyl- 9.003 10.240 -1.237
HCl Hydrogen chloride 1.279 2.515 -1.236
BBr3 Boron tribromide 10.116 11.351 -1.235
CH2CHCHO Acrolein 5.153 6.379 -1.226
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
C2H3Cl Ethene, chloro- 5.204 6.410 -1.206
CH3SH Methanethiol 3.982 5.186 -1.204
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.801 8.000 -1.200
CFCl3 Trichloromonofluoromethane 7.059 8.249 -1.191
SO2 Sulfur dioxide 2.698 3.882 -1.185
CHClCCl2 Trichloroethylene 8.577 9.751 -1.173
N2H4 Hydrazine 2.287 3.460 -1.173
C2N2 Cyanogen 3.847 5.015 -1.167
HCOOC2H5 Ethyl formate 5.716 6.880 -1.165
CH3CHCl2 Ethane, 1,1-dichloro- 7.007 8.161 -1.153
C2H4S Thiirane 5.761 6.910 -1.149
SO3 Sulfur trioxide 3.181 4.297 -1.116
C3F6 hexafluoropropene 4.730 5.838 -1.109
HBr hydrogen bromide 2.519 3.616 -1.096
GeF4 Germanium tetrafluoride 2.955 4.050 -1.095
C2H2 Acetylene 2.400 3.487 -1.086
C2H5CN ethyl cyanide 5.167 6.240 -1.073
C8H18 Octane 14.169 15.239 -1.070
NF3 Nitrogen trifluoride 1.741 2.810 -1.068
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
CH3OCH3 Dimethyl ether 4.110 5.160 -1.049
C5H12O Propane, 1-ethoxy- 9.632 10.680 -1.048
NO2 Nitrogen dioxide 1.867 2.910 -1.043
CH2CHCHCH2 1,3-Butadiene 7.838 8.881 -1.042
CH3COCH3 Acetone 5.228 6.270 -1.042
CH3CH2OH Ethanol 4.074 5.112 -1.038
CH2CCl2 Ethene, 1,1-dichloro- 6.809 7.830 -1.021
CH2CHCH3 Propene 4.969 5.990 -1.021
CH3CH2CH2CN Butanenitrile 7.387 8.400 -1.013
C3H8O2 Methane, dimethoxy- 6.688 7.700 -1.012
C3H6 Cyclopropane 4.649 5.640 -0.991
C2H4 Ethylene 3.198 4.188 -0.990
C3H7OH 1-Propanol 5.702 6.670 -0.968
C7H16 heptane 12.406 13.371 -0.964
C2H4O Ethylene oxide 3.470 4.431 -0.961
C6H14 Hexane 10.671 11.630 -0.959
CHF3 Methane, trifluoro- 1.845 2.801 -0.955
C5H12 Pentane 8.926 9.879 -0.954
N2O Nitrous oxide 2.046 2.998 -0.951
CH3CH(NH2)CH3 2-Propanamine 6.821 7.769 -0.948
C5H10O 3-Pentanone 8.988 9.930 -0.942
HCOOH Formic acid 2.396 3.319 -0.923
C6H10O cyclohexanone 10.143 11.061 -0.917
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
HCOOH Formic acid 2.432 3.319 -0.888
CH2F2 Methane, difluoro- 1.874 2.761 -0.886
C3H7OC3H7 di-n-propyl ether 11.334 12.219 -0.886
P4 Phosphorus tetramer 12.718 13.589 -0.870
CH3CH2CH2Br n-propyl bromide 8.200 9.070 -0.870
CH2CCH2 allene 4.822 5.690 -0.868
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
PF5 Phosphorus pentafluoride 2.817 3.650 -0.833
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
CH3OH Methyl alcohol 2.392 3.210 -0.818
CH3NH2 methyl amine 2.939 3.754 -0.814
NH3 Ammonia 1.295 2.103 -0.807
C4H10O Ethoxy ethane 7.923 8.730 -0.807
C4H10O 1-Butanol 7.765 8.570 -0.805
CH3CH2NH2 Ethylamine 5.070 5.870 -0.800
H2CO Formaldehyde 1.974 2.770 -0.796
CHOCH2CH2CH3 Butanal 7.392 8.180 -0.788
PH3 Phosphine 3.449 4.237 -0.787
C2H6O2 1,2-Ethanediol 4.923 5.710 -0.787
C3H7NO dimethylformamide 7.030 7.809 -0.780
C3H7NO dimethylformamide 7.030 7.809 -0.779
SiH4 Silane 3.999 4.777 -0.779
C4H10O 1-Butanol 7.803 8.570 -0.767
CH3CN Acetonitrile 3.515 4.280 -0.765
C10H16 adamantane 15.167 15.930 -0.762
C5H11N Piperidine 9.558 10.320 -0.762
HCN Hydrogen cyanide 1.836 2.593 -0.757
CH3CH2COOH Propanoic Acid 6.205 6.960 -0.756
CH3CH(CH3)CH3 Isobutane 7.255 8.009 -0.755
H2O Water 0.776 1.501 -0.726
C4H10O 2-Butanol, (.+/-.)- 7.845 8.570 -0.725
CH2CHCH2CH2CH3 1-pentene 8.927 9.650 -0.723
CO2 Carbon dioxide 1.799 2.507 -0.708
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
C5H5N Pyridine 8.850 9.493 -0.643
O2 Oxygen diatomic 0.919 1.562 -0.643
NO Nitric oxide 1.056 1.698 -0.642
C3H8O3 1,2,3-Propanetriol 7.225 7.860 -0.635
C3H8 Propane 5.293 5.921 -0.628
CH3F Methyl fluoride 1.915 2.540 -0.625
CH3CHO Acetaldehyde 3.655 4.278 -0.623
CHF2Cl difluorochloromethane 3.819 4.440 -0.620
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
C2H6 Ethane 3.628 4.226 -0.598
CH3COOCH3 methyl acetate 6.216 6.811 -0.595
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
CHOCHCHCH3 2-Butenal 7.932 8.500 -0.568
C14H10 Phenanthrene 24.212 24.779 -0.567
C4H2 Diacetylene 6.250 6.811 -0.561
C2H6 Ethane 3.674 4.226 -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
F2 Fluorine diatomic 0.619 1.160 -0.541
C3H5Cl 1-Propene, 3-chloro- 6.861 7.400 -0.539
C2H5SC2H5 Diethyl sulfide 10.010 10.549 -0.539
B2H6 Diborane 4.594 5.115 -0.521
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
C6H5CHCH2 Styrene 13.909 14.409 -0.500
CHONH2 formamide 3.592 4.080 -0.488
CHONH2 formamide 3.592 4.080 -0.487
N2 Nitrogen diatomic 1.229 1.710 -0.481
C4H4O2 2-Oxetanone, 4-methylene- 7.520 8.000 -0.480
CH4 Methane 1.970 2.448 -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
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
HF Hydrogen fluoride 0.368 0.800 -0.432
CF3CH2F 1,1,1,2-tetrafluoroethane 4.120 4.549 -0.429
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
GeH4 Germane 4.370 4.770 -0.400
BF3 Borane, trifluoro- 2.037 2.420 -0.383
CH3CF3 Ethane, 1,1,1-trifluoro- 4.018 4.400 -0.382
C3H6O3 1,3,5-Trioxane 6.645 7.020 -0.375
C6H4O2 parabenzoquinone 10.863 11.229 -0.367
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
C2H5F fluoroethane 3.831 4.164 -0.333
F2SO Thionyl Fluoride 3.608 3.927 -0.319
C6H5NH2 aniline 11.262 11.581 -0.319
CF4 Carbon tetrafluoride 2.529 2.824 -0.295
C3F8 perfluoropropane 6.260 6.525 -0.264
C2F6 hexafluoroethane 4.412 4.668 -0.255
C4H4S Thiophene 8.757 9.010 -0.253
FCN Cyanogen fluoride 2.337 2.550 -0.213
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
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
N2 Nitrogen diatomic 1.880 1.710 0.170
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
CaO Calcium monoxide 6.101 2.841 3.260
MgO magnesium oxide 8.215 1.750 6.465