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Comparison of polarizabilities for wB97X-D/6-31+G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.000    
SiH3Cl chlorosilane 4.930 9.113 -4.184
ClF3 Chlorine trifluoride 3.692 7.483 -3.792
CH3CHClCH2CH3 Butane, 2-chloro- 8.826 12.499 -3.674
ClF3 Chlorine trifluoride 4.362 7.483 -3.122
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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.549 17.886 -2.337
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
C6H5Br bromobenzene 12.565 14.700 -2.135
C5H12O 1-Pentanol 9.501 11.581 -2.080
AsCl3 Arsenous trichloride 9.375 11.370 -1.995
BCl3 Borane, trichloro- 6.708 8.700 -1.992
GeCl4 Germanium Tetrachloride 10.502 12.490 -1.989
SiCl4 Silane, tetrachloro- 9.344 11.269 -1.926
CSe2 Carbon diselenide 9.365 11.269 -1.905
BeH2 beryllium dihydride 2.485 4.340 -1.855
CS2 Carbon disulfide 6.896 8.749 -1.853
CHBr3 bromoform 10.075 11.840 -1.765
(CH3)3CC(CH3)3 tetramethylbutane 13.890 15.610 -1.720
(CH3)3CC(CH3)3 tetramethylbutane 13.893 15.610 -1.717
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
Cl2CS Thiophosgene 7.965 9.573 -1.608
CH2Cl2 Methylene chloride 5.052 6.659 -1.608
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
CH2Br2 dibromomethane 7.210 8.680 -1.470
C9H20 Nonane 15.915 17.370 -1.456
C5H11Cl Pentane, 1-chloro- 10.580 12.000 -1.420
CCl3CHO trichloroacetaldehyde 9.114 10.500 -1.386
CCl4 Carbon tetrachloride 8.666 10.002 -1.336
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
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
AsH3 Arsine 4.199 5.468 -1.269
CHCl3 Chloroform 6.869 8.129 -1.261
C6H15N triethylamine 12.134 13.380 -1.245
C5H12 Propane, 2,2-dimethyl- 9.003 10.240 -1.237
BBr3 Boron tribromide 10.116 11.351 -1.235
CCl2O Phosgene 5.567 6.790 -1.223
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.186 8.401 -1.215
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
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.801 8.000 -1.200
CH3SCH3 Dimethyl sulfide 6.357 7.550 -1.193
CFCl3 Trichloromonofluoromethane 7.059 8.249 -1.191
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.323 6.499 -1.176
CH3Br methyl bromide 4.436 5.610 -1.174
CHClCCl2 Trichloroethylene 8.577 9.751 -1.173
CH3CHCl2 Ethane, 1,1-dichloro- 7.007 8.161 -1.153
Br2 Bromine diatomic 5.278 6.431 -1.153
C2H4S Thiirane 5.761 6.910 -1.149
BrCN Cyanogen bromide 4.681 5.824 -1.142
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.361 6.499 -1.139
SiH4 Silane 3.645 4.777 -1.133
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
H2S Hydrogen sulfide 2.569 3.631 -1.062
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
CH2CHCHCH2 1,3-Butadiene 7.838 8.881 -1.042
CH3Cl Methyl chloride 3.377 4.416 -1.039
C2H6O2S Dimethyl sulfone 7.366 8.401 -1.034
As4 Arsenic tetramer 16.262 17.293 -1.031
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
CH2ClCH2OH 2-Chloroethanol 5.869 6.880 -1.011
C4H10O Methyl propyl ether 7.857 8.860 -1.003
CH3CH2SH ethanethiol 6.388 7.380 -0.991
HCl Hydrogen chloride 1.538 2.515 -0.977
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
OCS Carbonyl sulfide 4.172 5.090 -0.918
C6H10O cyclohexanone 10.143 11.061 -0.917
CF2Cl2 difluorodichloromethane 5.463 6.370 -0.908
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
C2H5Br Ethyl bromide 6.390 7.280 -0.890
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
P4 Phosphorus tetramer 12.718 13.589 -0.870
CH3CH2CH2Br n-propyl bromide 8.200 9.070 -0.870
CH3CCH propyne 4.680 5.550 -0.870
N2O4 Dinitrogen tetroxide 5.628 6.495 -0.867
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
PH3 Phosphine 3.413 4.237 -0.823
CH3CH2CH2CH3 Butane 7.197 8.020 -0.822
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
CH3SOCH3 Dimethyl sulfoxide 7.178 7.969 -0.792
CHOCH2CH2CH3 Butanal 7.392 8.180 -0.788
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
C4H10O 1-Butanol 7.803 8.570 -0.767
C6H5CHO benzaldehyde 12.037 12.800 -0.763
C10H16 adamantane 15.167 15.930 -0.762
C5H11N Piperidine 9.558 10.320 -0.762
CH3OCH3 Dimethyl ether 4.400 5.160 -0.760
CH3CH2COOH Propanoic Acid 6.205 6.960 -0.756
CH3CH(CH3)CH3 Isobutane 7.255 8.009 -0.755
CH3CH2OH Ethanol 4.374 5.112 -0.739
C4H10O 2-Butanol, (.+/-.)- 7.845 8.570 -0.725
CH2CHCH2CH2CH3 1-pentene 8.927 9.650 -0.723
CF3Br Bromotrifluoromethane 4.928 5.650 -0.722
CH3SH Methanethiol 4.467 5.186 -0.719
CF3Cl Methane, chlorotrifluoro- 3.933 4.650 -0.717
C3H6 Cyclopropane 4.945 5.640 -0.695
C2H2 Acetylene 2.803 3.487 -0.684
CH2CHCHO Acrolein 5.696 6.379 -0.683
CH2CO Ketene 3.731 4.400 -0.668
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
C4H8O2 Ethyl acetate 7.962 8.620 -0.657
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.393 8.049 -0.656
N2H4 Hydrazine 2.805 3.460 -0.655
C2H4O Ethylene oxide 3.777 4.431 -0.653
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.230 7.880 -0.651
C2N2 Cyanogen 4.365 5.015 -0.650
C5H5N Pyridine 8.850 9.493 -0.643
C3H8O3 1,2,3-Propanetriol 7.225 7.860 -0.635
C2H5CN ethyl cyanide 5.618 6.240 -0.622
CHF2Cl difluorochloromethane 3.819 4.440 -0.620
O3 Ozone 2.462 3.079 -0.618
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
C3H7OH 1-Propanol 6.065 6.670 -0.605
HCOOC2H5 Ethyl formate 6.285 6.880 -0.596
CH3COOCH3 methyl acetate 6.216 6.811 -0.595
B2H6 Diborane 4.523 5.115 -0.592
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
C4H4O Furan 6.663 7.230 -0.567
C14H10 Phenanthrene 24.212 24.779 -0.567
CH3OH Methyl alcohol 2.643 3.210 -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
CH3COCH3 Acetone 5.722 6.270 -0.548
C3H5Cl 1-Propene, 3-chloro- 6.861 7.400 -0.539
C2H5SC2H5 Diethyl sulfide 10.010 10.549 -0.539
NH3 Ammonia 1.567 2.103 -0.535
H2CO Formaldehyde 2.239 2.770 -0.530
C3H4N2 1H-Pyrazole 6.701 7.230 -0.528
C3H7ONO Propyl nitrite 7.984 8.500 -0.516
CH2CHCH3 Propene 5.478 5.990 -0.512
CH3CHOHCH3 Isopropyl alcohol 6.162 6.670 -0.508
CH3OCHO methyl formate 4.542 5.050 -0.508
CH3NH2 methyl amine 3.252 3.754 -0.502
H2O Water 1.000 1.501 -0.502
C6H5CHCH2 Styrene 13.909 14.409 -0.500
CH2F2 Methane, difluoro- 2.265 2.761 -0.496
SO2 Sulfur dioxide 3.388 3.882 -0.495
C2H6 Ethane 3.732 4.226 -0.494
CHONH2 formamide 3.592 4.080 -0.488
CHONH2 formamide 3.592 4.080 -0.487
HCN Hydrogen cyanide 2.113 2.593 -0.481
C4H4O2 2-Oxetanone, 4-methylene- 7.520 8.000 -0.480
C4H4N2O2 Uracil 9.612 10.090 -0.478
GeH4 Germane 4.306 4.770 -0.464
CH3NO2 Methane, nitro- 4.337 4.800 -0.463
C6H5Cl chlorobenzene 11.398 11.861 -0.463
N2O Nitrous oxide 2.537 2.998 -0.461
C4H5N Pyrrole 7.479 7.940 -0.461
CH2CHCHO Acrolein 5.920 6.379 -0.460
C6H4Cl2 1,3-dichlorobenzene 13.277 13.729 -0.453
NO2 Nitrogen dioxide 2.458 2.910 -0.452
C3H8 Propane 5.477 5.921 -0.445
C5H9N Propanenitrile, 2,2-dimethyl- 9.154 9.591 -0.437
CH3CONH2 Acetamide 5.236 5.670 -0.433
CF3CH2F 1,1,1,2-tetrafluoroethane 4.120 4.549 -0.429
CH4 Methane 2.020 2.448 -0.428
SO3 Sulfur trioxide 3.870 4.297 -0.427
C3H4N2 1H-Imidazole 6.668 7.090 -0.422
CH3F Methyl fluoride 2.127 2.540 -0.413
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
HCOOH Formic acid 2.912 3.319 -0.407
D2 Deuterium diatomic 0.379 0.783 -0.404
C4H5N (E)-2-Butenenitrile 7.797 8.201 -0.403
CH3CN Acetonitrile 3.878 4.280 -0.401
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 3.677 4.050 -0.373
C6H4O2 parabenzoquinone 10.863 11.229 -0.367
CF3CHF2 pentafluoroethane 4.263 4.623 -0.360
NF3 Nitrogen trifluoride 2.459 2.810 -0.351
C6H5CH3 toluene 11.511 11.861 -0.350
HCOOH Formic acid 2.974 3.319 -0.346
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
C6H6 Benzene 9.629 9.959 -0.330
CO2 Carbon dioxide 2.181 2.507 -0.327
F2SO Thionyl Fluoride 3.608 3.927 -0.319
C6H5NH2 aniline 11.262 11.581 -0.319
CH2CCH2 allene 5.390 5.690 -0.300
CF4 Carbon tetrafluoride 2.529 2.824 -0.295
SF6 Sulfur Hexafluoride 4.199 4.490 -0.291
NO Nitric oxide 1.413 1.698 -0.285
O2 Oxygen diatomic 1.286 1.562 -0.276
C3F8 perfluoropropane 6.260 6.525 -0.264
C2F6 hexafluoroethane 4.412 4.668 -0.255
C4H4S Thiophene 8.757 9.010 -0.253
HF Hydrogen fluoride 0.554 0.800 -0.246
CH3CHO Acetaldehyde 4.050 4.278 -0.228
FCN Cyanogen fluoride 2.337 2.550 -0.213
CO Carbon monoxide 1.742 1.953 -0.211
F2 Fluorine diatomic 0.985 1.160 -0.175
N2 Nitrogen diatomic 1.536 1.710 -0.174
N(CH3)3 Trimethylamine 6.904 7.076 -0.172
H2+ Hydrogen cation 0.305 0.469 -0.165
CH3COCH3 Acetone 6.113 6.270 -0.157
C6H5NO2 Nitrobenzene 12.149 12.259 -0.110
PF5 Phosphorus pentafluoride 3.549 3.650 -0.101
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
C3F6 hexafluoropropene 5.922 5.838 0.084
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
N2 Nitrogen diatomic 2.518 1.710 0.808
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
K Potassium atom 54.157 43.400 10.757
CaO Calcium monoxide 13.882 2.841 11.041