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Comparison of polarizabilities for B1B95/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.321    
CH3CHClCH2CH3 Butane, 2-chloro- 8.243 12.499 -4.256
Li Lithium atom 20.270 24.330 -4.060
PBr3 Phosphorus tribromide 10.443 14.380 -3.937
C6H5Br bromobenzene 11.033 14.700 -3.666
C16H10 Pyrene 26.065 29.720 -3.655
CHBr3 bromoform 8.284 11.840 -3.556
CH2ClCH2CH3 Propane, 1-chloro- 6.460 10.000 -3.540
C2F6 hexafluoroethane 3.319 6.819 -3.501
CH2ClCH2CH3 Propane, 1-chloro- 6.518 10.000 -3.482
CSe2 Carbon diselenide 7.919 11.269 -3.351
GeCl4 Germanium Tetrachloride 9.286 12.490 -3.204
AsCl3 Arsenous trichloride 8.247 11.370 -3.123
PCl3 Phosphorus trichloride 7.558 10.634 -3.075
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.257 11.301 -3.044
C14H10 Anthracene 23.771 26.700 -2.929
CS2 Carbon disulfide 5.972 8.749 -2.777
BCl3 Borane, trichloro- 5.937 8.700 -2.763
CH2Br2 dibromomethane 5.919 8.680 -2.761
CH2ClCHCl2 1,1,2-trichloroethane 7.503 10.260 -2.758
CCl3CHO trichloroacetaldehyde 7.752 10.500 -2.748
SiCl4 Silane, tetrachloro- 8.549 11.269 -2.720
CCl4 Carbon tetrachloride 7.342 10.002 -2.660
CH3CCl3 Ethane, 1,1,1-trichloro- 7.648 10.120 -2.472
C5H12O 1-Pentanol 9.150 11.581 -2.431
CH2CHCHCH2 1,3-Butadiene 6.460 8.881 -2.421
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.013 8.401 -2.388
CFCl3 Trichloromonofluoromethane 5.867 8.249 -2.382
CHCl3 Chloroform 5.816 8.129 -2.313
CH2Cl2 Methylene chloride 4.362 6.659 -2.297
C2H3Br vinyl bromide 5.302 7.590 -2.289
CHClCCl2 Trichloroethylene 7.479 9.751 -2.272
Br2 Bromine diatomic 4.161 6.431 -2.271
(CH3)3CC(CH3)3 tetramethylbutane 13.351 15.610 -2.259
CH3CHBrCH3 i-propyl bromide 7.357 9.600 -2.243
HCCCl Chloroacetylene 3.881 6.070 -2.189
CHFCl2 fluorodichloromethane 4.430 6.611 -2.181
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.866 8.030 -2.164
C24H12 Coronene 40.350 42.499 -2.149
CCl2O Phosgene 4.660 6.790 -2.130
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.085 8.150 -2.065
C10H8 naphthalene 15.336 17.400 -2.064
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.982 8.000 -2.018
C5H11Cl Pentane, 1-chloro- 9.992 12.000 -2.008
CH3CHCl2 Ethane, 1,1-dichloro- 6.181 8.161 -1.980
C6H5CHO benzaldehyde 10.827 12.800 -1.974
Cl2 Chlorine diatomic 2.643 4.610 -1.967
C6H5OCH3 Anisole 11.142 13.100 -1.957
BrCN Cyanogen bromide 3.869 5.824 -1.954
CF2Cl2 difluorodichloromethane 4.422 6.370 -1.949
CH2CHCHCH2 1,3-Butadiene 6.957 8.881 -1.924
C6H4Cl2 1,3-dichlorobenzene 11.827 13.729 -1.902
CH2CHCl Ethene, chloro- 4.535 6.410 -1.875
H2Se Hydrogen selenide 2.896 4.770 -1.874
CH2CCl2 Ethene, 1,1-dichloro- 5.960 7.830 -1.870
CH3Br methyl bromide 3.756 5.610 -1.854
C9H20 Nonane 15.521 17.370 -1.850
CF3Br Bromotrifluoromethane 3.802 5.650 -1.848
C10H22 Decane 17.259 19.100 -1.840
C6H15N triethylamine 11.540 13.380 -1.839
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.175 8.000 -1.826
C6H5CHCH2 Styrene 12.622 14.409 -1.787
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.716 6.499 -1.784
C2H4S Thiirane 5.136 6.910 -1.773
CH3CH2Cl Ethyl chloride 4.825 6.590 -1.765
BeH2 beryllium dihydride 2.582 4.340 -1.758
CH3CH2CH2Br n-propyl bromide 7.322 9.070 -1.748
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.759 6.499 -1.740
CH3SCH3 Dimethyl sulfide 5.823 7.550 -1.727
P Phosphorus atom 1.907 3.630 -1.723
C6H4O2 parabenzoquinone 9.529 11.229 -1.701
C6H5OH phenol 9.209 10.909 -1.700
HBr hydrogen bromide 1.916 3.616 -1.700
C2H6O2S Dimethyl sulfone 6.709 8.401 -1.692
C6H5Cl chlorobenzene 10.170 11.861 -1.691
C6H5F Fluorobenzene 8.534 10.200 -1.666
S Sulfur atom 1.235 2.900 -1.665
C5H5N Pyridine 7.845 9.493 -1.648
CH2ClCH2OH 2-Chloroethanol 5.237 6.880 -1.643
CH3CH2SH ethanethiol 5.747 7.380 -1.632
CH3CH2SH ethanethiol 5.775 7.380 -1.604
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.282 9.879 -1.598
CF3Cl Methane, chlorotrifluoro- 3.055 4.650 -1.595
C5H12 Propane, 2,2-dimethyl- 8.645 10.240 -1.594
C6H5NH2 aniline 9.992 11.581 -1.588
PF3 Phosphorus trifluoride 2.845 4.414 -1.570
OCS Carbonyl sulfide 3.522 5.090 -1.568
C4H5N Pyrrole 6.411 7.940 -1.528
C6H5NO2 Nitrobenzene 10.732 12.259 -1.528
C2H8N2 Ethylenediamine 5.677 7.200 -1.523
CH3CH2CH2CN Butanenitrile 6.889 8.400 -1.511
C3H4N2 1H-Pyrazole 5.721 7.230 -1.509
C6H12 hex-1-ene 10.149 11.650 -1.501
SeF6 Selenium hexafluoride 3.823 5.320 -1.497
C6H12 Cyclohexane 9.521 11.000 -1.479
C4H4O Furan 5.774 7.230 -1.456
C6H10O cyclohexanone 9.617 11.061 -1.444
CH2FCl fluorochloromethane 3.090 4.509 -1.420
CHCCH2CH3 1-Butyne 6.000 7.410 -1.410
C6H6 Benzene 8.550 9.959 -1.409
H2S Hydrogen sulfide 2.223 3.631 -1.407
C4H4S Thiophene 7.603 9.010 -1.407
C4H6O2 2,3-Butanedione 6.802 8.201 -1.399
C6H10 1-Hexyne 9.505 10.900 -1.396
C6H5CH3 toluene 10.471 11.861 -1.390
NH2CH2CH2CH3 1-Propanamine 6.310 7.700 -1.389
C3H4N2 1H-Imidazole 5.702 7.090 -1.388
C5H8O Cyclopentanone 7.864 9.250 -1.386
CH3SOCH3 Dimethyl sulfoxide 6.587 7.969 -1.382
C8H18 Octane 13.859 15.239 -1.380
CH3CH(NH2)CH3 2-Propanamine 6.390 7.769 -1.380
CH3Cl Methyl chloride 3.050 4.416 -1.366
C3H7OC3H7 di-n-propyl ether 10.859 12.219 -1.360
C5H12O Propane, 1-ethoxy- 9.320 10.680 -1.360
CH3CH2COOH Propanoic Acid 5.607 6.960 -1.354
Cl Chlorine atom 0.838 2.180 -1.342
CHF2Cl difluorochloromethane 3.098 4.440 -1.341
C5H10 2-Pentene, (E)- 8.500 9.839 -1.340
C5H10O 2-Pentanone 8.591 9.930 -1.339
C6H12 Cyclohexane 9.665 11.000 -1.335
C4H4O2 2-Oxetanone, 4-methylene- 6.677 8.000 -1.323
CH2CHCH2CH2CH3 1-pentene 8.328 9.650 -1.322
O3 Ozone 1.768 3.079 -1.312
CH3COCH2CH3 2-Butanone 6.893 8.190 -1.297
C3H8O3 1,2,3-Propanetriol 6.567 7.860 -1.293
C3H8O2 Methane, dimethoxy- 6.409 7.700 -1.291
C3H7ONO Propyl nitrite 7.216 8.500 -1.284
C3H7NO dimethylformamide 6.529 7.809 -1.280
CHOCHCHCH3 2-Butenal 7.221 8.500 -1.279
C5H11N Piperidine 9.053 10.320 -1.267
CH3CCH propyne 4.286 5.550 -1.264
C3H7OC3H7 di-n-propyl ether 10.967 12.219 -1.252
C7H16 heptane 12.125 13.371 -1.246
CH2CO Ketene 3.156 4.400 -1.243
SF6 Sulfur Hexafluoride 3.254 4.490 -1.236
C4H8O2 Ethyl acetate 7.391 8.620 -1.229
HCl Hydrogen chloride 1.288 2.515 -1.227
C6H14 Hexane 10.404 11.630 -1.225
C5H10 Cyclopentane 7.944 9.170 -1.225
CHOCH2CH2CH3 Butanal 6.959 8.180 -1.220
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.839 8.049 -1.210
C3H7ONO Propyl nitrite 7.298 8.500 -1.202
CH2CHCHO Acrolein 5.189 6.379 -1.191
C5H12 Pentane 8.692 9.879 -1.188
C5H11N Piperidine 9.134 10.320 -1.186
C2H6O2 1,2-Ethanediol 4.529 5.710 -1.181
CH3CH2NH2 Ethylamine 4.694 5.870 -1.176
CH3CCCH3 2-Butyne 6.310 7.480 -1.171
SO2 Sulfur dioxide 2.713 3.882 -1.170
C4H10O 1-Butanol 7.415 8.570 -1.155
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.727 7.880 -1.153
C2N2 Cyanogen 3.867 5.015 -1.148
C4H10O 2-Butanol, (.+/-.)- 7.423 8.570 -1.147
N2H4 Hydrazine 2.318 3.460 -1.142
CH3COOH Acetic acid 4.017 5.149 -1.133
CH3NO2 Methane, nitro- 3.677 4.800 -1.122
CH3COOCH3 methyl acetate 5.690 6.811 -1.120
C2H5SC2H5 Diethyl sulfide 9.435 10.549 -1.115
C6H5CN phenyl cyanide 10.873 11.981 -1.108
C4H10O Ethoxy ethane 7.627 8.730 -1.102
CH2CHCH2CH3 1-Butene 6.729 7.830 -1.101
CH3CH2CH2CH3 Butane 6.920 8.020 -1.100
C2H2 Acetylene 2.393 3.487 -1.094
Na Sodium atom 23.020 24.110 -1.090
C4H8O2 1,4-Dioxane 7.349 8.430 -1.081
CH3CONH2 Acetamide 4.593 5.670 -1.077
Ar Argon atom 0.588 1.664 -1.077
C4H2 Diacetylene 5.736 6.811 -1.074
C3H5Cl 1-Propene, 3-chloro- 6.327 7.400 -1.074
CH3CH2CHO Propanal 5.278 6.350 -1.071
CHONH2 formamide 3.009 4.080 -1.071
CHONH2 formamide 3.009 4.080 -1.071
C5H9N Propanenitrile, 2,2-dimethyl- 8.523 9.591 -1.068
C4H5N (E)-2-Butenenitrile 7.135 8.201 -1.065
C3H6O3 1,3,5-Trioxane 5.955 7.020 -1.065
NO2 Nitrogen dioxide 1.852 2.910 -1.059
NF3 Nitrogen trifluoride 1.754 2.810 -1.056
GeF4 Germanium tetrafluoride 2.999 4.050 -1.051
Si2H6 disilane 8.371 9.410 -1.039
CH3CH2CH2CH3 Butane 7.000 8.020 -1.020
CH3CH(CH3)CH3 Isobutane 6.994 8.009 -1.016
CH3OCHO methyl formate 4.037 5.050 -1.013
CH3CF3 Ethane, 1,1,1-trifluoro- 3.394 4.400 -1.005
CH3OCH3 Dimethyl ether 4.157 5.160 -1.003
CH2CHCH3 Propene 4.991 5.990 -0.999
C2H4 Ethylene 3.189 4.188 -0.998
CH3CHCHCH3 2-Butene, (E)- 6.883 7.880 -0.998
CH3CH2OH Ethanol 4.115 5.112 -0.998
CF4 Carbon tetrafluoride 1.830 2.824 -0.994
CH3COCH3 Acetone 5.278 6.270 -0.991
C3H6 Cyclopropane 4.650 5.640 -0.990
N2O Nitrous oxide 2.034 2.998 -0.964
C6F6 hexafluorobenzene 8.636 9.580 -0.944
C2H4O Ethylene oxide 3.490 4.431 -0.940
CHF3 Methane, trifluoro- 1.865 2.801 -0.936
C3H7OH 1-Propanol 5.766 6.670 -0.904
HCOOH Formic acid 2.432 3.319 -0.888
CH3CHOHCH3 Isopropyl alcohol 5.792 6.670 -0.878
CH2CCH2 allene 4.817 5.690 -0.873
CH2F2 Methane, difluoro- 1.892 2.761 -0.869
B Boron atom 2.207 3.030 -0.823
PF5 Phosphorus pentafluoride 2.835 3.650 -0.815
CH3OH Methyl alcohol 2.407 3.210 -0.802
NH3 Ammonia 1.312 2.103 -0.790
CH3NH2 methyl amine 2.971 3.754 -0.782
PH3 Phosphine 3.455 4.237 -0.782
H2CO Formaldehyde 1.990 2.770 -0.780
SiF4 Silicon tetrafluoride 2.542 3.319 -0.777
SiH4 Silane 4.010 4.777 -0.768
HCN Hydrogen cyanide 1.831 2.593 -0.763
CH3CN Acetonitrile 3.534 4.280 -0.746
BF3 Borane, trifluoro- 1.681 2.420 -0.739
C Carbon atom 1.027 1.760 -0.733
CH3NHCH3 Dimethylamine 4.723 5.447 -0.724
O2 Oxygen diatomic 0.840 1.562 -0.722
H2O Water 0.787 1.501 -0.714
CO2 Carbon dioxide 1.800 2.507 -0.707
C2H6 Ethane 3.563 4.226 -0.663
O2 Oxygen diatomic 0.910 1.562 -0.652
NO Nitric oxide 1.047 1.698 -0.652
C3H2N2 Malononitrile 5.152 5.790 -0.638
N Nitrogen atom 0.468 1.100 -0.632
C3H8 Propane 5.300 5.921 -0.622
CH3F Methyl fluoride 1.921 2.540 -0.619
FCN Cyanogen fluoride 1.944 2.550 -0.606
C2H6 Ethane 3.629 4.226 -0.597
N(CH3)3 Trimethylamine 6.487 7.076 -0.589
CH3CHO Acetaldehyde 3.692 4.278 -0.586
H Hydrogen atom 0.095 0.667 -0.572
F2 Fluorine diatomic 0.618 1.160 -0.542
O Oxygen atom 0.267 0.802 -0.535
CO Carbon monoxide 1.430 1.953 -0.523
N2 Nitrogen diatomic 1.216 1.710 -0.494
CH4 Methane 1.968 2.448 -0.480
HF Hydrogen fluoride 0.372 0.800 -0.428
F Fluorine atom 0.137 0.557 -0.420
C5H8 Spiropentane 7.670 8.049 -0.379
CO Carbon monoxide 1.610 1.953 -0.343
HD Deuterium hydride 0.449 0.791 -0.342
H2 Hydrogen diatomic 0.449 0.787 -0.339
D2 Deuterium diatomic 0.449 0.783 -0.335
He Helium atom 0.046 0.208 -0.163
C5H12 Butane, 2-methyl- 8.633 8.770 -0.136
H2+ Hydrogen cation 0.344 0.469 -0.125
B3N3H6 borazine 8.043 8.000 0.042
Be Beryllium atom 6.019 5.600 0.419
C10H8 Azulene 16.726 15.520 1.206
MgO magnesium oxide 7.165 1.750 5.415