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Comparison of polarizabilities for B1B95/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.238    
CH3CHClCH2CH3 Butane, 2-chloro- 8.323 12.499 -4.176
C16H10 Pyrene 25.751 29.720 -3.969
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.402 11.301 -2.899
TiCl4 Titanium tetrachloride 12.158 15.001 -2.843
(CH3)3CC(CH3)3 tetramethylbutane 12.878 15.610 -2.732
C5H12O 1-Pentanol 8.981 11.581 -2.600
CH2CHCHCH2 1,3-Butadiene 6.363 8.881 -2.518
C9H20 Nonane 15.041 17.370 -2.329
C10H8 naphthalene 15.157 17.400 -2.243
C6H15N triethylamine 11.155 13.380 -2.224
PCl3 Phosphorus trichloride 8.546 10.634 -2.087
PBr3 Phosphorus tribromide 12.326 14.380 -2.054
CH2CHCHCH2 1,3-Butadiene 6.844 8.881 -2.036
C6H5OCH3 Anisole 11.070 13.100 -2.029
AsCl3 Arsenous trichloride 9.376 11.370 -1.995
CS2 Carbon disulfide 6.773 8.749 -1.976
CSe2 Carbon diselenide 9.309 11.269 -1.961
C5H12 Propane, 2,2-dimethyl- 8.295 10.240 -1.945
C6H5CHCH2 Styrene 12.481 14.409 -1.928
BCl3 Borane, trichloro- 6.774 8.700 -1.926
C5H11Cl Pentane, 1-chloro- 10.087 12.000 -1.913
CH2ClCHCl2 1,1,2-trichloroethane 8.384 10.260 -1.876
CCl3CHO trichloroacetaldehyde 8.658 10.500 -1.842
GeCl4 Germanium Tetrachloride 10.658 12.490 -1.833
C8H18 Octane 13.420 15.239 -1.819
C6H12 hex-1-ene 9.879 11.650 -1.771
C2H6O2S Dimethyl sulfone 6.671 8.401 -1.729
SiCl4 Silane, tetrachloro- 9.553 11.269 -1.717
C6H5OH phenol 9.206 10.909 -1.703
CH3CCl3 Ethane, 1,1,1-trichloro- 8.418 10.120 -1.701
C5H5N Pyridine 7.828 9.493 -1.665
CHBr3 bromoform 10.176 11.840 -1.664
C6H5NH2 aniline 9.929 11.581 -1.652
C7H16 heptane 11.736 13.371 -1.635
C6H10O cyclohexanone 9.437 11.061 -1.624
CH2Cl2 Methylene chloride 5.042 6.659 -1.618
C6H5F Fluorobenzene 8.584 10.200 -1.616
C3H7OC3H7 di-n-propyl ether 10.604 12.219 -1.615
C6H10 1-Hexyne 9.304 10.900 -1.596
C4H5N Pyrrole 6.369 7.940 -1.571
C5H12O Propane, 1-ethoxy- 9.111 10.680 -1.568
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.314 9.879 -1.566
C6H14 Hexane 10.066 11.630 -1.563
C5H10 2-Pentene, (E)- 8.284 9.839 -1.556
C2H8N2 Ethylenediamine 5.650 7.200 -1.550
CH3CH(NH2)CH3 2-Propanamine 6.219 7.769 -1.550
CH3SCH3 Dimethyl sulfide 6.000 7.550 -1.550
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.851 8.401 -1.549
C6H4O2 parabenzoquinone 9.682 11.229 -1.547
CH2CHCH2CH2CH3 1-pentene 8.106 9.650 -1.544
C6H5CH3 toluene 10.322 11.861 -1.539
C5H11N Piperidine 8.803 10.320 -1.516
CH3CH2Cl Ethyl chloride 5.074 6.590 -1.515
C2H4S Thiirane 5.400 6.910 -1.510
C3H7OC3H7 di-n-propyl ether 10.710 12.219 -1.510
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.524 8.030 -1.506
C5H10O 3-Pentanone 8.424 9.930 -1.506
CCl4 Carbon tetrachloride 8.498 10.002 -1.505
C6H6 Benzene 8.455 9.959 -1.504
NH2CH2CH2CH3 1-Propanamine 6.210 7.700 -1.490
Si2H6 disilane 7.921 9.410 -1.489
C5H10 Cyclopentane 7.690 9.170 -1.479
C5H8O Cyclopentanone 7.776 9.250 -1.474
C5H12 Pentane 8.406 9.879 -1.473
C5H11N Piperidine 8.858 10.320 -1.461
C5H10O 2-Pentanone 8.470 9.930 -1.460
C4H10O Methyl propyl ether 7.401 8.860 -1.458
C6H5Cl chlorobenzene 10.406 11.861 -1.455
CH3CH2SH ethanethiol 5.937 7.380 -1.443
C4H4O Furan 5.788 7.230 -1.442
CH3CHCl2 Ethane, 1,1-dichloro- 6.720 8.161 -1.440
CH3CH2SH ethanethiol 5.944 7.380 -1.436
CH3SOCH3 Dimethyl sulfoxide 6.535 7.969 -1.434
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.571 8.000 -1.429
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.762 8.150 -1.388
CHCl3 Chloroform 6.760 8.129 -1.369
CHFCl2 fluorodichloromethane 5.241 6.611 -1.369
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.135 6.499 -1.365
CH3COCH2CH3 2-Butanone 6.827 8.190 -1.363
CCl2O Phosgene 5.435 6.790 -1.354
C6H4Cl2 1,3-dichlorobenzene 12.394 13.729 -1.336
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.164 6.499 -1.335
CH3CH2CH2CH3 Butane 6.693 8.020 -1.326
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.564 7.880 -1.316
CFCl3 Trichloromonofluoromethane 6.939 8.249 -1.310
CHClCCl2 Trichloroethylene 8.442 9.751 -1.309
CHOCH2CH2CH3 Butanal 6.882 8.180 -1.297
C4H6O2 2,3-Butanedione 6.905 8.201 -1.296
C6H5NO2 Nitrobenzene 10.969 12.259 -1.291
C4H10O 2-Butanol, (.+/-.)- 7.282 8.570 -1.288
CHOCHCHCH3 2-Butenal 7.214 8.500 -1.286
CH3CCH propyne 4.270 5.550 -1.280
CH2ClCH2OH 2-Chloroethanol 5.602 6.880 -1.279
CH3CH(CH3)CH3 Isobutane 6.732 8.009 -1.277
CH2CCl2 Ethene, 1,1-dichloro- 6.555 7.830 -1.275
CH2CHCH2CH3 1-Butene 6.562 7.830 -1.268
C4H10O 1-Butanol 7.302 8.570 -1.268
C3H8O2 Methane, dimethoxy- 6.432 7.700 -1.268
CH3CH2COOH Propanoic Acid 5.698 6.960 -1.262
CH3CH2NH2 Ethylamine 4.613 5.870 -1.257
C4H10O Ethoxy ethane 7.475 8.730 -1.254
CH3CH2CH2CH3 Butane 6.768 8.020 -1.252
C3H7NO dimethylformamide 6.560 7.809 -1.249
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.814 8.049 -1.235
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.779 8.000 -1.221
Cl2 Chlorine diatomic 3.393 4.610 -1.217
CH3CCCH3 2-Butyne 6.269 7.480 -1.212
C4H4S Thiophene 7.810 9.010 -1.200
C3H7ONO Propyl nitrite 7.305 8.500 -1.195
C4H4O2 2-Oxetanone, 4-methylene- 6.806 8.000 -1.194
C4H8O Furan, tetrahydro- 6.691 7.880 -1.190
C4H8O2 Ethyl acetate 7.434 8.620 -1.186
C5H9N Propanenitrile, 2,2-dimethyl- 8.420 9.591 -1.171
CH3CHCHCH3 2-Butene, (E)- 6.723 7.880 -1.158
PF3 Phosphorus trifluoride 3.268 4.414 -1.146
CH2CHCHO Acrolein 5.234 6.379 -1.145
C3H8O3 1,2,3-Propanetriol 6.717 7.860 -1.142
BrCN Cyanogen bromide 4.696 5.824 -1.128
C4H8O2 1,4-Dioxane 7.308 8.430 -1.122
CH2CO Ketene 3.279 4.400 -1.121
C4H2 Diacetylene 5.703 6.811 -1.107
C2H5SC2H5 Diethyl sulfide 9.447 10.549 -1.102
C3H7ONO Propyl nitrite 7.399 8.500 -1.100
CH2CHCH3 Propene 4.894 5.990 -1.095
CH3CH2CHO Propanal 5.255 6.350 -1.094
C3H6 Cyclopropane 4.561 5.640 -1.079
C2H6O2 1,2-Ethanediol 4.636 5.710 -1.074
C2H2 Acetylene 2.422 3.487 -1.065
H2S Hydrogen sulfide 2.582 3.631 -1.049
CH3Br methyl bromide 4.571 5.610 -1.039
OCS Carbonyl sulfide 4.060 5.090 -1.030
C4H5N (E)-2-Butenenitrile 7.173 8.201 -1.027
C2H4 Ethylene 3.164 4.188 -1.024
SiH4 Silane 3.756 4.777 -1.022
HCOOC2H5 Ethyl formate 5.859 6.880 -1.021
CH3COCH3 Acetone 5.253 6.270 -1.017
CF2Cl2 difluorodichloromethane 5.354 6.370 -1.016
SeF6 Selenium hexafluoride 4.306 5.320 -1.014
H2Se Hydrogen selenide 3.757 4.770 -1.013
CH3COOCH3 methyl acetate 5.798 6.811 -1.013
CH3Cl Methyl chloride 3.406 4.416 -1.010
CH3OCH3 Dimethyl ether 4.151 5.160 -1.009
N2H4 Hydrazine 2.451 3.460 -1.009
CH3CH2OH Ethanol 4.116 5.112 -0.997
CH3COOH Acetic acid 4.161 5.149 -0.988
CH3CONH2 Acetamide 4.695 5.670 -0.975
CH3CHOHCH3 Isopropyl alcohol 5.699 6.670 -0.970
C3H7OH 1-Propanol 5.703 6.670 -0.966
O3 Ozone 2.122 3.079 -0.957
CHONH2 formamide 3.157 4.080 -0.923
CHONH2 formamide 3.157 4.080 -0.923
C2N2 Cyanogen 4.094 5.015 -0.921
CH2FCl fluorochloromethane 3.592 4.509 -0.917
C3H6O3 1,3,5-Trioxane 6.122 7.020 -0.897
CH2CCH2 allene 4.805 5.690 -0.885
C2H4O Ethylene oxide 3.547 4.431 -0.884
CH3NO2 Methane, nitro- 3.922 4.800 -0.877
CH3OCHO methyl formate 4.192 5.050 -0.858
CF3Cl Methane, chlorotrifluoro- 3.800 4.650 -0.850
SO2 Sulfur dioxide 3.042 3.882 -0.840
Cl Chlorine atom 1.350 2.180 -0.830
PH3 Phosphine 3.430 4.237 -0.807
C3H5Cl 1-Propene, 3-chloro- 6.594 7.400 -0.806
HCl Hydrogen chloride 1.711 2.515 -0.804
CH3NHCH3 Dimethylamine 4.654 5.447 -0.794
C3H8 Propane 5.146 5.921 -0.775
CF3Br Bromotrifluoromethane 4.878 5.650 -0.773
N(CH3)3 Trimethylamine 6.304 7.076 -0.772
CH3NH2 methyl amine 2.994 3.754 -0.760
NO2 Nitrogen dioxide 2.167 2.910 -0.743
C2H6 Ethane 3.492 4.226 -0.734
CH3OH Methyl alcohol 2.495 3.210 -0.715
CHF2Cl difluorochloromethane 3.729 4.440 -0.711
NH3 Ammonia 1.393 2.103 -0.710
HCOOH Formic acid 2.615 3.319 -0.704
Br2 Bromine diatomic 5.728 6.431 -0.703
HBr hydrogen bromide 2.930 3.616 -0.686
C2H6 Ethane 3.549 4.226 -0.678
H2CO Formaldehyde 2.095 2.770 -0.674
N2O Nitrous oxide 2.326 2.998 -0.672
HCN Hydrogen cyanide 1.929 2.593 -0.664
SF6 Sulfur Hexafluoride 3.833 4.490 -0.657
CH3CN Acetonitrile 3.623 4.280 -0.656
CH3CF3 Ethane, 1,1,1-trifluoro- 3.752 4.400 -0.648
H Hydrogen atom 0.039 0.667 -0.628
Ar Argon atom 1.046 1.664 -0.618
NF3 Nitrogen trifluoride 2.216 2.810 -0.593
CH2F2 Methane, difluoro- 2.178 2.761 -0.583
H2O Water 0.928 1.501 -0.573
C5H8 Spiropentane 7.482 8.049 -0.568
CH3CHO Acetaldehyde 3.711 4.278 -0.567
CHF3 Methane, trifluoro- 2.268 2.801 -0.533
GeF4 Germanium tetrafluoride 3.523 4.050 -0.527
CH4 Methane 1.957 2.448 -0.491
CF4 Carbon tetrafluoride 2.346 2.824 -0.478
CH3F Methyl fluoride 2.069 2.540 -0.471
CO2 Carbon dioxide 2.053 2.507 -0.454
BF3 Borane, trifluoro- 1.969 2.420 -0.451
C5H12 Butane, 2-methyl- 8.330 8.770 -0.440
C3H2N2 Malononitrile 5.351 5.790 -0.439
SiF4 Silicon tetrafluoride 2.881 3.319 -0.438
O2 Oxygen diatomic 1.124 1.562 -0.438
NO Nitric oxide 1.276 1.698 -0.422
HD Deuterium hydride 0.373 0.791 -0.417
H2 Hydrogen diatomic 0.373 0.787 -0.414
CO Carbon monoxide 1.540 1.953 -0.413
D2 Deuterium diatomic 0.373 0.783 -0.410
Be Beryllium atom 5.196 5.600 -0.404
FCN Cyanogen fluoride 2.163 2.550 -0.387
O2 Oxygen diatomic 1.181 1.562 -0.381
PF5 Phosphorus pentafluoride 3.304 3.650 -0.346
N2 Nitrogen diatomic 1.395 1.710 -0.315
HF Hydrogen fluoride 0.561 0.800 -0.239
CO Carbon monoxide 1.733 1.953 -0.220
F2 Fluorine diatomic 0.957 1.160 -0.203
F Fluorine atom 0.379 0.557 -0.178
H2+ Hydrogen cation 0.313 0.469 -0.157
He Helium atom 0.057 0.208 -0.151
C10H8 Azulene 16.504 15.520 0.984
MgO magnesium oxide 7.705 1.750 5.955
CaO Calcium monoxide 11.217 2.841 8.376