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Comparison of polarizabilities for HF/cc-pVQZ

Units are Å3
Change units.
species name calculated experimental difference
SiH3Cl chlorosilane 5.580 9.113 -3.533
CH2ClCH2CH3 Propane, 1-chloro- 7.213 10.000 -2.786
CH2ClCH2CH3 Propane, 1-chloro- 7.297 10.000 -2.703
C24H12 Coronene 40.355 42.499 -2.144
BeH2 beryllium dihydride 2.635 4.340 -1.706
PBr3 Phosphorus tribromide 12.680 14.380 -1.700
N2O4 Dinitrogen tetroxide 4.874 6.495 -1.621
BCl3 Borane, trichloro- 7.205 8.700 -1.495
C6H5CHO benzaldehyde 11.526 12.800 -1.274
Cl2CS Thiophosgene 8.338 9.573 -1.235
CS2 Carbon disulfide 7.577 8.749 -1.172
CH2Cl2 Methylene chloride 5.536 6.659 -1.124
C2H3Br vinyl bromide 6.510 7.590 -1.080
C3H7NO dimethylformamide 6.743 7.809 -1.066
CH3SOCH3 Dimethyl sulfoxide 6.905 7.969 -1.064
CH3CH2Cl Ethyl chloride 5.569 6.590 -1.021
CH2Br2 dibromomethane 7.666 8.680 -1.014
GeF4 Germanium tetrafluoride 3.036 4.050 -1.014
Si2H6 disilane 8.414 9.410 -0.996
SF6 Sulfur Hexafluoride 3.510 4.490 -0.980
BrCN Cyanogen bromide 4.848 5.824 -0.976
CH3SCH3 Dimethyl sulfide 6.589 7.550 -0.961
CCl4 Carbon tetrachloride 9.042 10.002 -0.960
C2H4S Thiirane 5.955 6.910 -0.954
C2H3Cl Ethene, chloro- 5.467 6.410 -0.944
C4H8O2 Ethyl acetate 7.701 8.620 -0.919
SO3 Sulfur trioxide 3.388 4.297 -0.909
CH3CH2NH2 Ethylamine 5.015 5.870 -0.855
CH3CH2SH ethanethiol 6.530 7.380 -0.850
CHCl3 Chloroform 7.287 8.129 -0.843
CH3CH2SH ethanethiol 6.556 7.380 -0.824
CF3Br Bromotrifluoromethane 4.832 5.650 -0.818
CH2CHCHO Acrolein 5.565 6.379 -0.814
CF2Cl2 difluorodichloromethane 5.563 6.370 -0.807
CH3CH2CH2CH3 Butane 7.213 8.020 -0.807
C3H6O3 1,3,5-Trioxane 6.217 7.020 -0.803
CF3Cl Methane, chlorotrifluoro- 3.853 4.650 -0.797
C4H4O Furan 6.444 7.230 -0.786
CH3CH2CHO Propanal 5.566 6.350 -0.784
H2Se Hydrogen selenide 3.989 4.770 -0.781
SO2 Sulfur dioxide 3.120 3.882 -0.762
Cl2 Chlorine diatomic 3.852 4.610 -0.758
CH3CH2CH2CH3 Butane 7.273 8.020 -0.747
CH3OCH3 Dimethyl ether 4.420 5.160 -0.740
CH3Br methyl bromide 4.871 5.610 -0.739
CHONH2 formamide 3.349 4.080 -0.730
CHONH2 formamide 3.349 4.080 -0.730
CH3CH2OH Ethanol 4.388 5.112 -0.724
CH3COCH3 Acetone 5.560 6.270 -0.709
NF3 Nitrogen trifluoride 2.104 2.810 -0.706
N2H4 Hydrazine 2.765 3.460 -0.695
CH3CCH propyne 4.857 5.550 -0.693
CH2CO Ketene 3.718 4.400 -0.681
C2N2 Cyanogen 4.334 5.015 -0.681
C2H4O Ethylene oxide 3.753 4.431 -0.678
CH2FCl fluorochloromethane 3.834 4.509 -0.675
CH3NO2 Methane, nitro- 4.130 4.800 -0.670
C3H6 Cyclopropane 4.973 5.640 -0.667
O3 Ozone 2.431 3.079 -0.648
C2H5CN ethyl cyanide 5.592 6.240 -0.648
OCS Carbonyl sulfide 4.446 5.090 -0.644
CH2CHCHO Acrolein 5.739 6.379 -0.641
P4 Phosphorus tetramer 12.955 13.589 -0.633
C3H7OH 1-Propanol 6.038 6.670 -0.632
C2H5Br Ethyl bromide 6.650 7.280 -0.630
PF5 Phosphorus pentafluoride 3.025 3.650 -0.625
HBr hydrogen bromide 2.995 3.616 -0.621
H2S Hydrogen sulfide 3.023 3.631 -0.608
NO2 Nitrogen dioxide 2.304 2.910 -0.606
HCOOH Formic acid 2.715 3.319 -0.604
AsH3 Arsine 4.873 5.468 -0.595
CHF3 Methane, trifluoro- 2.209 2.801 -0.592
CH3Cl Methyl chloride 3.826 4.416 -0.589
CH2CHCH2CH3 1-Butene 7.244 7.830 -0.586
CH2F2 Methane, difluoro- 2.177 2.761 -0.584
N2O Nitrous oxide 2.416 2.998 -0.582
HCOOH Formic acid 2.754 3.319 -0.565
C6H6 Benzene 9.399 9.959 -0.561
BF3 Borane, trifluoro- 1.871 2.420 -0.549
SiH4 Silane 4.230 4.777 -0.548
H2CO Formaldehyde 2.263 2.770 -0.507
CH3OH Methyl alcohol 2.706 3.210 -0.504
CH2CHCH3 Propene 5.501 5.990 -0.489
HCl Hydrogen chloride 2.043 2.515 -0.472
Br2 Bromine diatomic 5.963 6.431 -0.468
NH3 Ammonia 1.656 2.103 -0.447
C2H4 Ethylene 3.744 4.188 -0.444
CH3NH2 methyl amine 3.312 3.754 -0.441
H2O Water 1.061 1.501 -0.440
P Phosphorus atom 3.191 3.630 -0.439
B2H6 Diborane 4.679 5.115 -0.437
C2H2 Acetylene 3.064 3.487 -0.423
CH3NHCH3 Dimethylamine 5.030 5.447 -0.417
CO2 Carbon dioxide 2.103 2.507 -0.404
CH3SH Methanethiol 4.799 5.186 -0.387
HCN Hydrogen cyanide 2.229 2.593 -0.365
CH3CN Acetonitrile 3.915 4.280 -0.365
O2 Oxygen diatomic 1.201 1.562 -0.360
CH3F Methyl fluoride 2.183 2.540 -0.357
CH3CHO Acetaldehyde 3.945 4.278 -0.333
C3H8 Propane 5.591 5.921 -0.331
C2H6 Ethane 3.899 4.226 -0.327
C2H5F fluoroethane 3.838 4.164 -0.326
NO Nitric oxide 1.383 1.698 -0.316
C2H6 Ethane 3.915 4.226 -0.311
N2 Nitrogen diatomic 1.436 1.710 -0.274
CO Carbon monoxide 1.697 1.953 -0.256
FCN Cyanogen fluoride 2.308 2.550 -0.242
As4 Arsenic tetramer 17.061 17.293 -0.232
O2 Oxygen diatomic 1.331 1.562 -0.231
HF Hydrogen fluoride 0.572 0.800 -0.229
F2 Fluorine diatomic 0.937 1.160 -0.223
CH4 Methane 2.242 2.448 -0.206
N2 Nitrogen diatomic 1.513 1.710 -0.197
PH3 Phosphine 4.053 4.237 -0.184
HD Deuterium hydride 0.652 0.791 -0.139
H2 Hydrogen diatomic 0.652 0.787 -0.135
D2 Deuterium diatomic 0.652 0.783 -0.131
CO Carbon monoxide 1.826 1.953 -0.127
CH2CCH2 allene 5.598 5.690 -0.092
H2+ Hydrogen cation 0.411 0.469 -0.059
GeH4 Germane 4.782 4.770 0.012
B3N3H6 borazine 8.076 8.000 0.075
Li Lithium atom 25.151 24.330 0.821
CaO Calcium monoxide 4.587 2.841 1.746
MgO magnesium oxide 9.520 1.750 7.770