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Comparison of polarizabilities for SVWN/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.424    
ClF3 Chlorine trifluoride 3.318 7.483 -4.166
ClF3 Chlorine trifluoride 3.817 7.483 -3.667
SiH3Cl chlorosilane 5.939 9.113 -3.175
CH3CHClCH2CH3 Butane, 2-chloro- 9.479 12.499 -3.020
C6H5Br bromobenzene 12.464 14.700 -2.236
CSe2 Carbon diselenide 9.251 11.269 -2.018
C60 Buckminsterfullerene 76.989 79.000 -2.010
PBr3 Phosphorus tribromide 12.437 14.380 -1.943
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.496 11.301 -1.804
CHBr3 bromoform 10.071 11.840 -1.769
CS2 Carbon disulfide 6.982 8.749 -1.767
CH2CHCHCH2 1,3-Butadiene 7.272 8.881 -1.609
AsCl3 Arsenous trichloride 9.773 11.370 -1.597
CH2Br2 dibromomethane 7.235 8.680 -1.445
Cl2CS Thiophosgene 8.159 9.573 -1.413
BCl3 Borane, trichloro- 7.314 8.700 -1.385
BeH2 beryllium dihydride 2.958 4.340 -1.383
C16H10 Pyrene 28.372 29.720 -1.348
CH2Cl2 Methylene chloride 5.337 6.659 -1.322
HCCCl Chloroacetylene 4.768 6.070 -1.302
Cl2 Chlorine diatomic 3.360 4.610 -1.250
Br2 Bromine diatomic 5.184 6.431 -1.247
CH2ClCHCl2 1,1,2-trichloroethane 9.026 10.260 -1.235
C5H12O 1-Pentanol 10.368 11.581 -1.212
As4 Arsenic tetramer 16.131 17.293 -1.162
CCl3CHO trichloroacetaldehyde 9.345 10.500 -1.155
CCl4 Carbon tetrachloride 8.855 10.002 -1.148
CHFCl2 fluorodichloromethane 5.465 6.611 -1.145
BrCN Cyanogen bromide 4.714 5.824 -1.110
CH2CHCHCH2 1,3-Butadiene 7.776 8.881 -1.104
CCl2O Phosgene 5.687 6.790 -1.103
H2Se Hydrogen selenide 3.677 4.770 -1.093
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.310 8.401 -1.091
CFCl3 Trichloromonofluoromethane 7.160 8.249 -1.089
C2H3Cl Ethene, chloro- 5.348 6.410 -1.062
CH3Br methyl bromide 4.558 5.610 -1.052
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.981 8.030 -1.049
CHCl3 Chloroform 7.091 8.129 -1.039
CH3CCl3 Ethane, 1,1,1-trichloro- 9.086 10.120 -1.033
C2H4S Thiirane 5.889 6.910 -1.021
HBr hydrogen bromide 2.601 3.616 -1.015
O3 Ozone 2.078 3.079 -1.002
P Phosphorus atom 2.638 3.630 -0.992
CH3CHBrCH3 i-propyl bromide 8.616 9.600 -0.984
CH3CH2Cl Ethyl chloride 5.686 6.590 -0.904
BBr3 Boron tribromide 10.455 11.351 -0.896
CF3Br Bromotrifluoromethane 4.767 5.650 -0.883
CF2Cl2 difluorodichloromethane 5.490 6.370 -0.881
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.274 8.150 -0.876
C14H10 Anthracene 25.826 26.700 -0.874
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.628 6.499 -0.871
OCS Carbonyl sulfide 4.226 5.090 -0.865
C2H6O2S Dimethyl sulfone 7.575 8.401 -0.825
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.678 6.499 -0.821
CHClCCl2 Trichloroethylene 8.935 9.751 -0.816
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.188 8.000 -0.813
CH3CHCl2 Ethane, 1,1-dichloro- 7.358 8.161 -0.803
CH3SCH3 Dimethyl sulfide 6.749 7.550 -0.801
H2S Hydrogen sulfide 2.842 3.631 -0.789
CF3Cl Methane, chlorotrifluoro- 3.878 4.650 -0.772
C5H5N Pyridine 8.736 9.493 -0.757
CH2CCl2 Ethene, 1,1-dichloro- 7.077 7.830 -0.753
C6H5CHO benzaldehyde 12.062 12.800 -0.739
(CH3)3CC(CH3)3 tetramethylbutane 14.889 15.610 -0.720
HCl Hydrogen chloride 1.795 2.515 -0.720
CH3Cl Methyl chloride 3.700 4.416 -0.716
C3H4N2 1H-Pyrazole 6.523 7.230 -0.707
CH2CO Ketene 3.695 4.400 -0.704
NO2 Nitrogen dioxide 2.206 2.910 -0.704
SeF6 Selenium hexafluoride 4.616 5.320 -0.704
C4H4O Furan 6.544 7.230 -0.686
C6H5OCH3 Anisole 12.415 13.100 -0.685
C4H5N Pyrrole 7.259 7.940 -0.681
CH3CH2SH ethanethiol 6.699 7.380 -0.681
C10H8 naphthalene 16.737 17.400 -0.663
SO2 Sulfur dioxide 3.220 3.882 -0.662
C2H5Br Ethyl bromide 6.620 7.280 -0.661
AsH3 Arsine 4.816 5.468 -0.653
CH2ClCH2OH 2-Chloroethanol 6.240 6.880 -0.640
C6H5OH phenol 10.272 10.909 -0.637
CH2CHCHO Acrolein 5.756 6.379 -0.624
NF3 Nitrogen trifluoride 2.191 2.810 -0.619
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.394 8.000 -0.606
CH3CH2SH ethanethiol 6.778 7.380 -0.601
N2H4 Hydrazine 2.862 3.460 -0.598
N2O Nitrous oxide 2.411 2.998 -0.587
SF6 Sulfur Hexafluoride 3.904 4.490 -0.586
C6H4O2 parabenzoquinone 10.644 11.229 -0.586
C2H2 Acetylene 2.906 3.487 -0.580
CH3CH2CH2CN Butanenitrile 7.832 8.400 -0.568
CH3CCH propyne 4.988 5.550 -0.562
CHF2Cl difluorochloromethane 3.882 4.440 -0.558
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 17.341 17.886 -0.545
SO3 Sulfur trioxide 3.760 4.297 -0.538
C2H8N2 Ethylenediamine 6.664 7.200 -0.536
C2H4 Ethylene 3.651 4.188 -0.536
F2SO Thionyl Fluoride 3.391 3.927 -0.536
C6H6 Benzene 9.427 9.959 -0.532
C3F8 perfluoropropane 5.998 6.525 -0.527
C2N2 Cyanogen 4.494 5.015 -0.520
CH3NO2 Methane, nitro- 4.283 4.800 -0.517
C3H4N2 1H-Imidazole 6.580 7.090 -0.510
CHCCH2CH3 1-Butyne 6.905 7.410 -0.505
CH3CH2CH2Br n-propyl bromide 8.573 9.070 -0.497
C6H5CHCH2 Styrene 13.919 14.409 -0.490
CF3CHF2 pentafluoroethane 4.143 4.623 -0.480
C6H12 Cyclohexane 10.521 11.000 -0.479
C2F6 hexafluoroethane 4.189 4.668 -0.478
CH2CHCHO Acrolein 5.916 6.379 -0.463
CH3SOCH3 Dimethyl sulfoxide 7.520 7.969 -0.449
O2 Oxygen diatomic 1.113 1.562 -0.449
CF4 Carbon tetrafluoride 2.380 2.824 -0.444
C2H4O Ethylene oxide 3.987 4.431 -0.444
CH3SH Methanethiol 4.754 5.186 -0.433
C5H8O Cyclopentanone 8.821 9.250 -0.429
CHF3 Methane, trifluoro- 2.372 2.801 -0.429
C4H4S Thiophene 8.583 9.010 -0.426
CH2F2 Methane, difluoro- 2.335 2.761 -0.426
GeF4 Germanium tetrafluoride 3.625 4.050 -0.425
C3H6 Cyclopropane 5.216 5.640 -0.424
NH3 Ammonia 1.683 2.103 -0.420
CH3CH2COOH Propanoic Acid 6.540 6.960 -0.420
H2O Water 1.084 1.501 -0.417
CH3CH(NH2)CH3 2-Propanamine 7.353 7.769 -0.417
CH3COOH Acetic acid 4.733 5.149 -0.416
C6H5Cl chlorobenzene 11.445 11.861 -0.415
C6H5NH2 aniline 11.169 11.581 -0.412
C2H6O2 1,2-Ethanediol 5.299 5.710 -0.411
NH2CH2CH2CH3 1-Propanamine 7.290 7.700 -0.410
HCN Hydrogen cyanide 2.184 2.593 -0.409
CHONH2 formamide 3.690 4.080 -0.389
CHONH2 formamide 3.691 4.080 -0.389
CH3CH2NH2 Ethylamine 5.482 5.870 -0.387
F2 Fluorine diatomic 0.775 1.160 -0.385
H2CO Formaldehyde 2.386 2.770 -0.383
C6H10O cyclohexanone 10.678 11.061 -0.383
C5H10 Cyclopentane 8.821 9.170 -0.349
HCOOH Formic acid 2.974 3.319 -0.345
C6H12 Cyclohexane 10.667 11.000 -0.333
CH2CHCH3 Propene 5.661 5.990 -0.329
CH3CH2OH Ethanol 4.785 5.112 -0.328
CO2 Carbon dioxide 2.183 2.507 -0.324
CH3COCH2CH3 2-Butanone 7.866 8.190 -0.324
C2H5CN ethyl cyanide 5.920 6.240 -0.320
CH3OH Methyl alcohol 2.895 3.210 -0.315
CH3OCHO methyl formate 4.752 5.050 -0.298
BF3 Borane, trifluoro- 2.122 2.420 -0.298
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.757 8.049 -0.292
C6H5CH3 toluene 11.573 11.861 -0.288
CH3OCH3 Dimethyl ether 4.877 5.160 -0.282
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.601 7.880 -0.279
HCOOH Formic acid 3.045 3.319 -0.274
CH2CHCH2CH2CH3 1-pentene 9.377 9.650 -0.273
CH3CH2CHO Propanal 6.079 6.350 -0.270
C5H10O 3-Pentanone 9.671 9.930 -0.259
C3H7NO dimethylformamide 7.551 7.809 -0.258
C6H5NO2 Nitrobenzene 12.006 12.259 -0.254
CH3CONH2 Acetamide 5.418 5.670 -0.252
N2 Nitrogen diatomic 1.458 1.710 -0.252
HF Hydrogen fluoride 0.552 0.800 -0.248
CH2CHCH2CH3 1-Butene 7.584 7.830 -0.246
PF5 Phosphorus pentafluoride 3.406 3.650 -0.244
CH3NH2 methyl amine 3.514 3.754 -0.240
CH2CCH2 allene 5.452 5.690 -0.238
CHOCH2CH2CH3 Butanal 7.942 8.180 -0.237
C6H12 hex-1-ene 11.424 11.650 -0.226
CO Carbon monoxide 1.728 1.953 -0.225
CH3F Methyl fluoride 2.318 2.540 -0.222
C3H8O3 1,2,3-Propanetriol 7.645 7.860 -0.214
C4H10O Methyl propyl ether 8.648 8.860 -0.212
HCOOC2H5 Ethyl formate 6.670 6.880 -0.211
CH3COOCH3 methyl acetate 6.610 6.811 -0.200
CH3COCH3 Acetone 6.072 6.270 -0.198
CH3CN Acetonitrile 4.092 4.280 -0.187
C5H10O 2-Pentanone 9.747 9.930 -0.183
C6H15N triethylamine 13.212 13.380 -0.168
C3H7ONO Propyl nitrite 8.332 8.500 -0.167
C6H4Cl2 1,3-dichlorobenzene 13.565 13.729 -0.164
PH3 Phosphine 4.085 4.237 -0.151
CH2CHCH2CH2CH3 1-pentene 9.500 9.650 -0.150
H2 Hydrogen diatomic 0.638 0.787 -0.149
C4H2 Diacetylene 6.688 6.811 -0.123
CH3CH2CH2CH3 Butane 7.907 8.020 -0.113
C3H6O3 1,3,5-Trioxane 6.915 7.020 -0.104
CH4 Methane 2.345 2.448 -0.103
C2H6 Ethane 4.125 4.226 -0.101
C5H12 Pentane 9.779 9.879 -0.100
CH3CH(CH3)CH3 Isobutane 7.912 8.009 -0.097
B2H6 Diborane 5.022 5.115 -0.094
C4H8O2 Ethyl acetate 8.530 8.620 -0.090
C4H10O 1-Butanol 8.484 8.570 -0.085
SiH4 Silane 4.700 4.777 -0.077
C3H5Cl 1-Propene, 3-chloro- 7.327 7.400 -0.073
C3F6 hexafluoropropene 5.766 5.838 -0.073
C3H7OH 1-Propanol 6.600 6.670 -0.070
C4H8O2 1,4-Dioxane 8.377 8.430 -0.054
C3H7OH 1-Propanol 6.619 6.670 -0.051
C2H6 Ethane 4.178 4.226 -0.048
Si2H6 disilane 9.376 9.410 -0.034
H2+ Hydrogen cation 0.437 0.469 -0.032
CH3CHOHCH3 Isopropyl alcohol 6.665 6.670 -0.005
C2H5F fluoroethane 4.162 4.164 -0.002
C4H10O Ethoxy ethane 8.739 8.730 0.009
CH3CHO Acetaldehyde 4.320 4.278 0.041
C6H14 Hexane 11.673 11.630 0.044
C9H20 Nonane 17.421 17.370 0.051
C6H5CN phenyl cyanide 12.049 11.981 0.068
CH3NHCH3 Dimethylamine 5.524 5.447 0.077
C3H2N2 Malononitrile 5.895 5.790 0.105
C10H16 adamantane 16.038 15.930 0.108
C3H8 Propane 6.046 5.921 0.125
C3H7OC3H7 di-n-propyl ether 12.365 12.219 0.146
C7H16 heptane 13.579 13.371 0.208
C2H5SC2H5 Diethyl sulfide 10.758 10.549 0.209
C8H18 Octane 15.496 15.239 0.257
C10H22 Decane 19.356 19.100 0.257
C3H7OC3H7 di-n-propyl ether 12.483 12.219 0.264
GeH4 Germane 5.050 4.770 0.280
C6F6 hexafluorobenzene 9.944 9.580 0.364
C5H8 Spiropentane 8.472 8.049 0.423
N(CH3)3 Trimethylamine 7.537 7.076 0.461
C12H10 biphenyl 20.540 19.640 0.899
C5H12 Butane, 2-methyl- 9.715 8.770 0.945
N2 Nitrogen diatomic 2.755 1.710 1.045
C24H12 Coronene 43.908 42.499 1.409
C10H8 Azulene 18.113 15.520 2.593
CaO Calcium monoxide 6.983 2.841 4.142