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Comparison of polarizabilities for B3PW91/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.267    
CH3CHClCH2CH3 Butane, 2-chloro- 8.353 12.499 -4.147
C16H10 Pyrene 26.081 29.720 -3.639
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.432 11.301 -2.869
TiCl4 Titanium tetrachloride 12.259 15.001 -2.742
(CH3)3CC(CH3)3 tetramethylbutane 12.954 15.610 -2.656
C5H12O 1-Pentanol 9.007 11.581 -2.574
CH2CHCHCH2 1,3-Butadiene 6.434 8.881 -2.447
C9H20 Nonane 15.139 17.370 -2.231
C10H8 naphthalene 15.255 17.400 -2.145
C6H15N triethylamine 11.250 13.380 -2.130
PCl3 Phosphorus trichloride 8.637 10.634 -1.997
CH2CHCHCH2 1,3-Butadiene 6.896 8.881 -1.985
C6H5OCH3 Anisole 11.131 13.100 -1.968
CS2 Carbon disulfide 6.815 8.749 -1.934
C5H12 Propane, 2,2-dimethyl- 8.314 10.240 -1.926
BCl3 Borane, trichloro- 6.797 8.700 -1.903
C5H11Cl Pentane, 1-chloro- 10.122 12.000 -1.878
CSe2 Carbon diselenide 9.400 11.269 -1.869
AsCl3 Arsenous trichloride 9.511 11.370 -1.859
C6H5CHO benzaldehyde 10.947 12.800 -1.853
C6H5CHCH2 Styrene 12.575 14.409 -1.835
PBr3 Phosphorus tribromide 12.553 14.380 -1.827
CH2ClCHCl2 1,1,2-trichloroethane 8.437 10.260 -1.823
C8H18 Octane 13.449 15.239 -1.790
CCl3CHO trichloroacetaldehyde 8.778 10.500 -1.723
C6H12 hex-1-ene 9.950 11.650 -1.701
C2H6O2S Dimethyl sulfone 6.714 8.401 -1.687
GeCl4 Germanium Tetrachloride 10.805 12.490 -1.685
SiCl4 Silane, tetrachloro- 9.608 11.269 -1.662
CH3CCl3 Ethane, 1,1,1-trichloro- 8.468 10.120 -1.651
C5H5N Pyridine 7.868 9.493 -1.625
C6H5OH phenol 9.287 10.909 -1.622
C7H16 heptane 11.764 13.371 -1.607
C6H5NH2 aniline 9.976 11.581 -1.604
CH2Cl2 Methylene chloride 5.068 6.659 -1.592
C6H10 1-Hexyne 9.330 10.900 -1.570
CHBr3 bromoform 10.279 11.840 -1.561
C4H5N Pyrrole 6.395 7.940 -1.545
C6H14 Hexane 10.092 11.630 -1.538
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.343 9.879 -1.537
C5H12O Propane, 1-ethoxy- 9.143 10.680 -1.536
CH3CH(NH2)CH3 2-Propanamine 6.237 7.769 -1.532
C2H8N2 Ethylenediamine 5.669 7.200 -1.531
C3H7OC3H7 di-n-propyl ether 10.689 12.219 -1.531
C5H10 2-Pentene, (E)- 8.318 9.839 -1.521
CH3SCH3 Dimethyl sulfide 6.030 7.550 -1.520
CH3CH2Cl Ethyl chloride 5.094 6.590 -1.496
C6H5CH3 toluene 10.368 11.861 -1.492
C5H11N Piperidine 8.829 10.320 -1.490
C6H4O2 parabenzoquinone 9.745 11.229 -1.485
CH2CHCH2CH2CH3 1-pentene 8.165 9.650 -1.485
C2H4S Thiirane 5.434 6.910 -1.476
C5H10O 3-Pentanone 8.456 9.930 -1.474
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.928 8.401 -1.473
NH2CH2CH2CH3 1-Propanamine 6.230 7.700 -1.470
C6H6 Benzene 8.496 9.959 -1.464
Si2H6 disilane 7.947 9.410 -1.463
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.568 8.030 -1.463
C5H12 Pentane 8.429 9.879 -1.450
CCl4 Carbon tetrachloride 8.563 10.002 -1.439
C5H11N Piperidine 8.884 10.320 -1.435
C3H7OC3H7 di-n-propyl ether 10.795 12.219 -1.425
C4H10O Methyl propyl ether 7.437 8.860 -1.423
C5H10 Cyclopentane 7.747 9.170 -1.422
C5H8O Cyclopentanone 7.834 9.250 -1.415
CH3CH2SH ethanethiol 5.965 7.380 -1.415
C4H4O Furan 5.816 7.230 -1.414
CH3CHCl2 Ethane, 1,1-dichloro- 6.753 8.161 -1.407
C3H8O2 Methane, dimethoxy- 6.299 7.700 -1.401
C6H5Cl chlorobenzene 10.461 11.861 -1.400
CH3SOCH3 Dimethyl sulfoxide 6.576 7.969 -1.393
CH3CH2SH ethanethiol 5.992 7.380 -1.387
CH2CHCH2CH2CH3 1-pentene 8.266 9.650 -1.384
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.623 8.000 -1.378
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.802 8.150 -1.348
CH3COCH2CH3 2-Butanone 6.850 8.190 -1.340
CHFCl2 fluorodichloromethane 5.278 6.611 -1.333
CHCl3 Chloroform 6.804 8.129 -1.325
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.181 6.499 -1.318
CCl2O Phosgene 5.476 6.790 -1.313
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.589 7.880 -1.291
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.211 6.499 -1.288
CH3CH2CH2CH3 Butane 6.737 8.020 -1.282
CHClCCl2 Trichloroethylene 8.482 9.751 -1.269
CHOCH2CH2CH3 Butanal 6.914 8.180 -1.266
CH3CCH propyne 4.286 5.550 -1.264
C4H10O 2-Butanol, (.+/-.)- 7.307 8.570 -1.263
CH3CH(CH3)CH3 Isobutane 6.749 8.009 -1.260
CFCl3 Trichloromonofluoromethane 6.992 8.249 -1.257
CH2CHCH2CH3 1-Butene 6.587 7.830 -1.243
CH3CH2NH2 Ethylamine 4.630 5.870 -1.240
CHOCHCHCH3 2-Butenal 7.261 8.500 -1.239
CH2CCl2 Ethene, 1,1-dichloro- 6.593 7.830 -1.238
CH2ClCH2OH 2-Chloroethanol 5.647 6.880 -1.233
CH3CH2CH2CH3 Butane 6.787 8.020 -1.233
C4H10O Ethoxy ethane 7.505 8.730 -1.225
C4H6O2 2,3-Butanedione 6.977 8.201 -1.224
C3H7NO dimethylformamide 6.590 7.809 -1.220
C6H4Cl2 1,3-dichlorobenzene 12.514 13.729 -1.215
C4H10O 1-Butanol 7.355 8.570 -1.215
CH3CH2COOH Propanoic Acid 5.752 6.960 -1.208
C6H5NO2 Nitrobenzene 11.059 12.259 -1.200
Cl2 Chlorine diatomic 3.417 4.610 -1.193
CH3CCCH3 2-Butyne 6.294 7.480 -1.186
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.815 8.000 -1.186
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.866 8.049 -1.184
C4H8O Furan, tetrahydro- 6.715 7.880 -1.166
C4H4O2 2-Oxetanone, 4-methylene- 6.846 8.000 -1.154
C4H4S Thiophene 7.856 9.010 -1.153
C5H9N Propanenitrile, 2,2-dimethyl- 8.447 9.591 -1.143
CH3CHCHCH3 2-Butene, (E)- 6.749 7.880 -1.131
PF3 Phosphorus trifluoride 3.300 4.414 -1.114
C4H8O2 Ethyl acetate 7.507 8.620 -1.112
CH2CHCHO Acrolein 5.271 6.379 -1.109
CH2CO Ketene 3.295 4.400 -1.105
C12H10 biphenyl 18.536 19.640 -1.104
C3H8O3 1,2,3-Propanetriol 6.764 7.860 -1.096
C3H7ONO Propyl nitrite 7.407 8.500 -1.093
C4H8O2 1,4-Dioxane 7.342 8.430 -1.088
BrCN Cyanogen bromide 4.740 5.824 -1.084
CH2CHCH3 Propene 4.915 5.990 -1.075
C4H2 Diacetylene 5.743 6.811 -1.068
CH3CH2CHO Propanal 5.283 6.350 -1.067
C2H5SC2H5 Diethyl sulfide 9.484 10.549 -1.065
C3H6 Cyclopropane 4.577 5.640 -1.063
C2H2 Acetylene 2.430 3.487 -1.057
C2H6O2 1,2-Ethanediol 4.656 5.710 -1.054
H2S Hydrogen sulfide 2.600 3.631 -1.031
C3H7ONO Propyl nitrite 7.488 8.500 -1.012
C2H4 Ethylene 3.178 4.188 -1.010
OCS Carbonyl sulfide 4.084 5.090 -1.006
CH3Br methyl bromide 4.605 5.610 -1.005
N2H4 Hydrazine 2.459 3.460 -1.002
SiH4 Silane 3.780 4.777 -0.997
CH3Cl Methyl chloride 3.419 4.416 -0.997
CH3COCH3 Acetone 5.274 6.270 -0.996
HCOOC2H5 Ethyl formate 5.890 6.880 -0.990
CH3OCH3 Dimethyl ether 4.171 5.160 -0.988
C6H5CN phenyl cyanide 10.992 11.981 -0.988
CH3COOCH3 methyl acetate 5.827 6.811 -0.984
CH3CH2OH Ethanol 4.132 5.112 -0.980
C4H5N (E)-2-Butenenitrile 7.222 8.201 -0.978
CF2Cl2 difluorodichloromethane 5.395 6.370 -0.975
H2Se Hydrogen selenide 3.800 4.770 -0.971
CH3COOH Acetic acid 4.181 5.149 -0.968
CH3CONH2 Acetamide 4.707 5.670 -0.962
CH3CHOHCH3 Isopropyl alcohol 5.720 6.670 -0.950
C3H7OH 1-Propanol 5.722 6.670 -0.948
O3 Ozone 2.133 3.079 -0.946
SeF6 Selenium hexafluoride 4.414 5.320 -0.906
CH2FCl fluorochloromethane 3.613 4.509 -0.896
CHONH2 formamide 3.191 4.080 -0.888
CHONH2 formamide 3.191 4.080 -0.888
C2N2 Cyanogen 4.132 5.015 -0.882
CH3NO2 Methane, nitro- 3.931 4.800 -0.869
C2H4O Ethylene oxide 3.564 4.431 -0.867
C3H6O3 1,3,5-Trioxane 6.158 7.020 -0.861
CH2CCH2 allene 4.832 5.690 -0.858
CH3OCHO methyl formate 4.217 5.050 -0.833
CF3Cl Methane, chlorotrifluoro- 3.830 4.650 -0.820
SO2 Sulfur dioxide 3.068 3.882 -0.814
HCl Hydrogen chloride 1.718 2.515 -0.797
PH3 Phosphine 3.459 4.237 -0.777
CH3NHCH3 Dimethylamine 4.672 5.447 -0.775
C3H5Cl 1-Propene, 3-chloro- 6.633 7.400 -0.768
C3H8 Propane 5.161 5.921 -0.760
CH3NH2 methyl amine 3.004 3.754 -0.749
N(CH3)3 Trimethylamine 6.329 7.076 -0.747
NO2 Nitrogen dioxide 2.187 2.910 -0.724
CF3Br Bromotrifluoromethane 4.930 5.650 -0.720
C2H6 Ethane 3.512 4.226 -0.715
NH3 Ammonia 1.396 2.103 -0.707
CH3OH Methyl alcohol 2.517 3.210 -0.693
CHF2Cl difluorochloromethane 3.756 4.440 -0.684
HCOOH Formic acid 2.635 3.319 -0.684
C2H6 Ethane 3.560 4.226 -0.666
H2CO Formaldehyde 2.110 2.770 -0.659
HCN Hydrogen cyanide 1.935 2.593 -0.659
HBr hydrogen bromide 2.963 3.616 -0.653
Br2 Bromine diatomic 5.786 6.431 -0.645
CH3CN Acetonitrile 3.641 4.280 -0.638
CH3CF3 Ethane, 1,1,1-trifluoro- 3.773 4.400 -0.626
N2O Nitrous oxide 2.400 2.998 -0.598
SF6 Sulfur Hexafluoride 3.894 4.490 -0.596
H2O Water 0.931 1.501 -0.570
CH2F2 Methane, difluoro- 2.192 2.761 -0.568
NF3 Nitrogen trifluoride 2.241 2.810 -0.568
CH3CHO Acetaldehyde 3.731 4.278 -0.547
C5H8 Spiropentane 7.506 8.049 -0.543
CHF3 Methane, trifluoro- 2.285 2.801 -0.516
GeF4 Germanium tetrafluoride 3.555 4.050 -0.495
CH4 Methane 1.968 2.448 -0.480
CF4 Carbon tetrafluoride 2.367 2.824 -0.458
CH3F Methyl fluoride 2.088 2.540 -0.452
BF3 Borane, trifluoro- 1.980 2.420 -0.440
CO2 Carbon dioxide 2.068 2.507 -0.440
O2 Oxygen diatomic 1.134 1.562 -0.428
C5H12 Butane, 2-methyl- 8.354 8.770 -0.416
HD Deuterium hydride 0.376 0.791 -0.414
SiF4 Silicon tetrafluoride 2.907 3.319 -0.412
NO Nitric oxide 1.287 1.698 -0.412
H2 Hydrogen diatomic 0.376 0.787 -0.411
C3H2N2 Malononitrile 5.381 5.790 -0.409
D2 Deuterium diatomic 0.376 0.783 -0.407
CO Carbon monoxide 1.553 1.953 -0.400
O2 Oxygen diatomic 1.192 1.562 -0.370
FCN Cyanogen fluoride 2.189 2.550 -0.361
PF5 Phosphorus pentafluoride 3.336 3.650 -0.313
N2 Nitrogen diatomic 1.407 1.710 -0.303
HF Hydrogen fluoride 0.565 0.800 -0.235
CO Carbon monoxide 1.731 1.953 -0.222
F2 Fluorine diatomic 0.962 1.160 -0.199
H2+ Hydrogen cation 0.310 0.469 -0.160
C10H8 Azulene 16.652 15.520 1.132
MgO magnesium oxide 7.783 1.750 6.033
CaO Calcium monoxide 11.228 2.841 8.387