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Comparison of polarizabilities for wB97X-D/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 5.494    
CH3CHClCH2CH3 Butane, 2-chloro- 9.754 12.499 -2.746
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.879 11.301 -1.421
C5H12O 1-Pentanol 10.336 11.581 -1.245
CH2CHCHCH2 1,3-Butadiene 7.763 8.881 -1.117
(CH3)3CC(CH3)3 tetramethylbutane 14.543 15.610 -1.066
(CH3)3CC(CH3)3 tetramethylbutane 14.546 15.610 -1.063
TiCl4 Titanium tetrachloride 14.010 15.001 -0.991
C5H12 Propane, 2,2-dimethyl- 9.550 10.240 -0.690
CH2CHCHCH2 1,3-Butadiene 8.299 8.881 -0.582
CS2 Carbon disulfide 8.200 8.749 -0.549
PF3 Phosphorus trifluoride 3.885 4.414 -0.529
C2H6O2S Dimethyl sulfone 7.881 8.401 -0.520
C14H10 Anthracene 26.191 26.700 -0.509
BCl3 Borane, trichloro- 8.193 8.700 -0.507
C6H15N triethylamine 12.904 13.380 -0.475
C5H10 Cyclopentane 8.716 9.170 -0.454
C6H10O cyclohexanone 10.621 11.061 -0.440
PCl3 Phosphorus trichloride 10.252 10.634 -0.382
PBr3 Phosphorus tribromide 14.005 14.380 -0.375
CH3CH2Cl Ethyl chloride 6.217 6.590 -0.373
C3H8O2 Methane, dimethoxy- 7.335 7.700 -0.365
CSe2 Carbon diselenide 10.907 11.269 -0.362
C5H8O Cyclopentanone 8.889 9.250 -0.360
CH3CH(NH2)CH3 2-Propanamine 7.419 7.769 -0.351
O3 Ozone 2.742 3.079 -0.337
BrCN Cyanogen bromide 5.488 5.824 -0.335
C2H4S Thiirane 6.580 6.910 -0.330
AsCl3 Arsenous trichloride 11.059 11.370 -0.311
C5H11N Piperidine 10.016 10.320 -0.303
C5H10O 3-Pentanone 9.641 9.930 -0.289
C3H6 Cyclopropane 5.351 5.640 -0.289
NH2CH2CH2CH3 1-Propanamine 7.413 7.700 -0.286
C4H10O Methyl propyl ether 8.574 8.860 -0.286
CH3COCH2CH3 2-Butanone 7.911 8.190 -0.280
CH2Cl2 Methylene chloride 6.380 6.659 -0.279
C5H10 2-Pentene, (E)- 9.563 9.839 -0.277
CH3CH2CH2CH3 Butane 7.745 8.020 -0.274
C4H8O Furan, tetrahydro- 7.607 7.880 -0.273
CH3COCH2CH3 2-Butanone 7.925 8.190 -0.265
CH3SCH3 Dimethyl sulfide 7.289 7.550 -0.261
C5H11Cl Pentane, 1-chloro- 11.743 12.000 -0.257
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.244 6.499 -0.256
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.256 6.499 -0.243
C5H12 Pentane 9.639 9.879 -0.241
CH3CH2NH2 Ethylamine 5.639 5.870 -0.231
C2H4O Ethylene oxide 4.202 4.431 -0.229
C3H7NO dimethylformamide 7.582 7.809 -0.227
C5H11N Piperidine 10.099 10.320 -0.221
C5H12O Propane, 1-ethoxy- 10.464 10.680 -0.215
C6H5CHO benzaldehyde 12.587 12.800 -0.213
CH3CH2COOH Propanoic Acid 6.750 6.960 -0.210
Si2H6 disilane 9.202 9.410 -0.207
CHOCH2CH2CH3 Butanal 7.979 8.180 -0.201
C6H5OCH3 Anisole 12.898 13.100 -0.201
C2H8N2 Ethylenediamine 7.002 7.200 -0.198
CH3CH2CH2CH3 Butane 7.823 8.020 -0.196
CH3CH(CH3)CH3 Isobutane 7.814 8.009 -0.196
C5H10O 2-Pentanone 9.743 9.930 -0.187
C5H10O 2-Pentanone 9.743 9.930 -0.187
C5H5N Pyridine 9.317 9.493 -0.176
CH3OCH3 Dimethyl ether 4.984 5.160 -0.176
C3H7NO dimethylformamide 7.638 7.809 -0.171
C3H7NO dimethylformamide 7.638 7.809 -0.171
CH3CH2OH Ethanol 4.945 5.112 -0.168
CH3CH2CHO Propanal 6.185 6.350 -0.165
CH2CHCH2CH2CH3 1-pentene 9.488 9.650 -0.162
NO2 Nitrogen dioxide 2.750 2.910 -0.160
C6H14 Hexane 11.473 11.630 -0.156
CH3CCH propyne 5.394 5.550 -0.156
CH2CO Ketene 4.245 4.400 -0.154
GeCl4 Germanium Tetrachloride 12.337 12.490 -0.153
C6H12 hex-1-ene 11.498 11.650 -0.152
CH3Br methyl bromide 5.463 5.610 -0.147
C2N2 Cyanogen 4.869 5.015 -0.146
CHBr3 bromoform 11.698 11.840 -0.142
H2CO Formaldehyde 2.629 2.770 -0.140
N2O Nitrous oxide 2.858 2.998 -0.140
CCl3CHO trichloroacetaldehyde 10.364 10.500 -0.137
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.920 8.049 -0.130
C4H6O2 2,3-Butanedione 8.071 8.201 -0.129
CCl2O Phosgene 6.661 6.790 -0.129
C3H8O2 Methane, dimethoxy- 7.572 7.700 -0.128
SO2 Sulfur dioxide 3.755 3.882 -0.128
CH2F2 Methane, difluoro- 2.634 2.761 -0.127
CH3COOH Acetic acid 5.024 5.149 -0.126
C4H6O2 2,3-Butanedione 8.075 8.201 -0.126
CH3SOCH3 Dimethyl sulfoxide 7.844 7.969 -0.125
C4H6O2 2,3-Butanedione 8.077 8.201 -0.123
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.279 8.401 -0.122
C2H6O2 1,2-Ethanediol 5.591 5.710 -0.119
SeF6 Selenium hexafluoride 5.203 5.320 -0.116
C4H4O Furan 7.115 7.230 -0.115
C4H10O 2-Butanol, (.+/-.)- 8.456 8.570 -0.114
C4H8O2 1,4-Dioxane 8.319 8.430 -0.111
CHFCl2 fluorodichloromethane 6.504 6.611 -0.107
CH3CH2SH ethanethiol 7.275 7.380 -0.104
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.777 7.880 -0.104
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.778 9.879 -0.101
H2Se Hydrogen selenide 4.670 4.770 -0.100
CH3CH2SH ethanethiol 7.281 7.380 -0.099
C2H5CN ethyl cyanide 6.145 6.240 -0.095
CH3CCCH3 2-Butyne 7.396 7.480 -0.084
C2H4 Ethylene 4.106 4.188 -0.082
CH3COCH3 Acetone 6.190 6.270 -0.079
CH3COCH3 Acetone 6.191 6.270 -0.079
C6H5F Fluorobenzene 10.122 10.200 -0.078
HCN Hydrogen cyanide 2.515 2.593 -0.078
C4H10O 1-Butanol 8.492 8.570 -0.077
C3H7OC3H7 di-n-propyl ether 12.146 12.219 -0.073
NF3 Nitrogen trifluoride 2.737 2.810 -0.073
H2O Water 1.429 1.501 -0.072
C4H10O Ethoxy ethane 8.661 8.730 -0.068
Cl2 Chlorine diatomic 4.544 4.610 -0.066
CH3OH Methyl alcohol 3.144 3.210 -0.065
C8H18 Octane 15.174 15.239 -0.065
CH2ClCHCl2 1,1,2-trichloroethane 10.195 10.260 -0.065
CHOCHCHCH3 2-Butenal 8.436 8.500 -0.064
SiH4 Silane 4.714 4.777 -0.063
C4H10O 1-Butanol 8.507 8.570 -0.063
C7H16 heptane 13.310 13.371 -0.061
C3H7ONO Propyl nitrite 8.443 8.500 -0.057
N2H4 Hydrazine 3.405 3.460 -0.055
CH3NO2 Methane, nitro- 4.745 4.800 -0.055
CHF3 Methane, trifluoro- 2.756 2.801 -0.045
O2 Oxygen diatomic 1.518 1.562 -0.044
O2 Oxygen diatomic 1.518 1.562 -0.043
BF3 Borane, trifluoro- 2.379 2.420 -0.041
CH3Cl Methyl chloride 4.376 4.416 -0.040
OCS Carbonyl sulfide 5.056 5.090 -0.034
CH3OCHO methyl formate 5.017 5.050 -0.033
H2+ Hydrogen cation 0.438 0.469 -0.031
CH3COOCH3 methyl acetate 6.780 6.811 -0.030
C2H2 Acetylene 3.457 3.487 -0.030
HCOOC2H5 Ethyl formate 6.851 6.880 -0.029
GeF4 Germanium tetrafluoride 4.022 4.050 -0.028
CH2CHCH2CH3 1-Butene 7.803 7.830 -0.027
CH2CHCHO Acrolein 6.353 6.379 -0.026
CH3CHCHCH3 2-Butene, (E)- 7.854 7.880 -0.026
HBr hydrogen bromide 3.594 3.616 -0.022
CH2CHCH3 Propene 5.968 5.990 -0.022
HCOOH Formic acid 3.298 3.319 -0.021
CH3F Methyl fluoride 2.530 2.540 -0.010
CO Carbon monoxide 1.945 1.953 -0.008
O2 Oxygen diatomic 1.554 1.562 -0.007
CH2FCl fluorochloromethane 4.505 4.509 -0.004
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.026 8.030 -0.004
C4H4O2 2-Oxetanone, 4-methylene- 7.997 8.000 -0.003
C2H6 Ethane 4.226 4.226 0.000
C4H8O2 Ethyl acetate 8.620 8.620 0.000
CH2CHCH2CH2CH3 1-pentene 9.651 9.650 0.001
CHONH2 formamide 4.081 4.080 0.001
CHONH2 formamide 4.082 4.080 0.002
NO Nitric oxide 1.704 1.698 0.006
CH2ClCH2OH 2-Chloroethanol 6.887 6.880 0.007
C6H5OH phenol 10.921 10.909 0.011
CH3CCl3 Ethane, 1,1,1-trichloro- 10.132 10.120 0.013
C10H8 naphthalene 17.415 17.400 0.015
C2H6 Ethane 4.243 4.226 0.016
NH3 Ammonia 2.119 2.103 0.017
CO2 Carbon dioxide 2.527 2.507 0.020
CH3CF3 Ethane, 1,1,1-trifluoro- 4.421 4.400 0.021
HF Hydrogen fluoride 0.822 0.800 0.022
CF4 Carbon tetrafluoride 2.847 2.824 0.022
CF3Cl Methane, chlorotrifluoro- 4.677 4.650 0.027
HD Deuterium hydride 0.818 0.791 0.028
H2S Hydrogen sulfide 3.661 3.631 0.030
H2 Hydrogen diatomic 0.818 0.787 0.031
C4H5N Pyrrole 7.972 7.940 0.032
C6H10 1-Hexyne 10.935 10.900 0.035
D2 Deuterium diatomic 0.818 0.783 0.035
C3H7OH 1-Propanol 6.709 6.670 0.039
CH3CHCl2 Ethane, 1,1-dichloro- 8.201 8.161 0.041
CH4 Methane 2.490 2.448 0.042
C4H8O2 Ethyl acetate 8.665 8.620 0.045
N2 Nitrogen diatomic 1.756 1.710 0.046
F2 Fluorine diatomic 1.209 1.160 0.048
C6H4O2 parabenzoquinone 11.278 11.229 0.049
CH3CHOHCH3 Isopropyl alcohol 6.720 6.670 0.050
C3H7OC3H7 di-n-propyl ether 12.272 12.219 0.053
SF6 Sulfur Hexafluoride 4.544 4.490 0.054
SiF4 Silicon tetrafluoride 3.384 3.319 0.065
CH3NH2 methyl amine 3.822 3.754 0.068
C5H9N Propanenitrile, 2,2-dimethyl- 9.660 9.591 0.069
C3H8O3 1,2,3-Propanetriol 7.930 7.860 0.070
HCl Hydrogen chloride 2.585 2.515 0.070
CF3Br Bromotrifluoromethane 5.725 5.650 0.075
CH3CN Acetonitrile 4.360 4.280 0.080
C4H4N2O2 Uracil 10.171 10.090 0.081
C3H6O3 1,3,5-Trioxane 7.116 7.020 0.096
C3H7ONO Propyl nitrite 8.598 8.500 0.098
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.249 8.150 0.099
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.102 8.000 0.101
C6H5CHCH2 Styrene 14.511 14.409 0.101
CH3CONH2 Acetamide 5.773 5.670 0.103
C3H8 Propane 6.025 5.921 0.104
C4H5N (E)-2-Butenenitrile 8.309 8.201 0.109
SiCl4 Silane, tetrachloro- 11.381 11.269 0.112
C6H6 Benzene 10.115 9.959 0.156
FCN Cyanogen fluoride 2.711 2.550 0.161
CHF2Cl difluorochloromethane 4.621 4.440 0.181
CF2Cl2 difluorodichloromethane 6.564 6.370 0.194
CH3CHO Acetaldehyde 4.474 4.278 0.196
CH3NHCH3 Dimethylamine 5.648 5.447 0.200
C6H5CH3 toluene 12.068 11.861 0.207
CFCl3 Trichloromonofluoromethane 8.459 8.249 0.210
CH2CCl2 Ethene, 1,1-dichloro- 8.046 7.830 0.216
Br2 Bromine diatomic 6.663 6.431 0.232
CHCl3 Chloroform 8.380 8.129 0.251
PF5 Phosphorus pentafluoride 3.914 3.650 0.264
C6H5NH2 aniline 11.851 11.581 0.270
CCl4 Carbon tetrachloride 10.291 10.002 0.289
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.304 8.000 0.303
PH3 Phosphine 4.552 4.237 0.316
CH2CCH2 allene 6.022 5.690 0.332
C4H4S Thiophene 9.375 9.010 0.366
C3H5Cl 1-Propene, 3-chloro- 7.789 7.400 0.389
CH3COCH3 Acetone 6.663 6.270 0.393
C4H2 Diacetylene 7.216 6.811 0.405
C6H5Cl chlorobenzene 12.286 11.861 0.426
CHClCCl2 Trichloroethylene 10.176 9.751 0.426
C6H5NO2 Nitrobenzene 12.689 12.259 0.429
N(CH3)3 Trimethylamine 7.539 7.076 0.463
C5H8 Spiropentane 8.523 8.049 0.474
C2H5SC2H5 Diethyl sulfide 11.055 10.549 0.506
C3H2N2 Malononitrile 6.298 5.790 0.508
CO Carbon monoxide 2.463 1.953 0.510
C6H5CN phenyl cyanide 12.616 11.981 0.635
C5H12 Butane, 2-methyl- 9.554 8.770 0.784
C6H4Cl2 1,3-dichlorobenzene 14.532 13.729 0.803
C12H10 biphenyl 20.869 19.640 1.228
C10H8 Azulene 19.186 15.520 3.666
C10H8 Azulene 19.188 15.520 3.668
MgO magnesium oxide 8.552 1.750 6.802