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Comparison of polarizabilities for LSDA/aug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 9.195    
CH2ClCH2CH3 Propane, 1-chloro- 8.348 10.000 -1.652
CH2ClCH2CH3 Propane, 1-chloro- 8.442 10.000 -1.558
BeH2 beryllium dihydride 3.322 4.340 -1.018
CSe2 Carbon diselenide 10.473 11.269 -0.797
CH2CHCHCH2 1,3-Butadiene 8.201 8.881 -0.680
HCCCl Chloroacetylene 5.583 6.070 -0.486
O3 Ozone 2.677 3.079 -0.402
BCl3 Borane, trichloro- 8.330 8.700 -0.370
PF3 Phosphorus trifluoride 4.082 4.414 -0.333
C2H3Br vinyl bromide 7.259 7.590 -0.331
BrCN Cyanogen bromide 5.505 5.824 -0.318
Cl2 Chlorine diatomic 4.366 4.610 -0.244
HBr hydrogen bromide 3.376 3.616 -0.239
PBr3 Phosphorus tribromide 14.162 14.380 -0.218
H2Se Hydrogen selenide 4.584 4.770 -0.186
NO2 Nitrogen dioxide 2.739 2.910 -0.172
C2H4S Thiirane 6.751 6.910 -0.158
Br2 Bromine diatomic 6.274 6.431 -0.157
AsCl3 Arsenous trichloride 11.251 11.370 -0.120
N2O Nitrous oxide 2.885 2.998 -0.113
PCl3 Phosphorus trichloride 10.528 10.634 -0.106
OCS Carbonyl sulfide 5.005 5.090 -0.086
O2 Oxygen diatomic 1.480 1.562 -0.082
F2 Fluorine diatomic 1.113 1.160 -0.047
CH2CO Ketene 4.357 4.400 -0.042
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.460 6.499 -0.040
HCN Hydrogen cyanide 2.564 2.593 -0.029
HCl Hydrogen chloride 2.490 2.515 -0.024
H2O Water 1.480 1.501 -0.021
NF3 Nitrogen trifluoride 2.806 2.810 -0.004
HF Hydrogen fluoride 0.801 0.800 0.001
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.509 6.499 0.010
H2+ Hydrogen cation 0.483 0.469 0.013
H2S Hydrogen sulfide 3.660 3.631 0.029
CO Carbon monoxide 1.983 1.953 0.030
BF3 Borane, trifluoro- 2.488 2.420 0.068
SO2 Sulfur dioxide 3.952 3.882 0.070
CH2FCl fluorochloromethane 4.580 4.509 0.071
C2N2 Cyanogen 5.088 5.015 0.073
N2 Nitrogen diatomic 1.790 1.710 0.080
C5H12 Propane, 2,2-dimethyl- 10.323 10.240 0.084
HD Deuterium hydride 0.884 0.791 0.093
H2 Hydrogen diatomic 0.884 0.787 0.096
D2 Deuterium diatomic 0.884 0.783 0.101
CH3CH2CH2CN Butanenitrile 8.509 8.400 0.109
NH3 Ammonia 2.227 2.103 0.124
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.531 8.401 0.130
CH3F Methyl fluoride 2.670 2.540 0.131
CH3OH Methyl alcohol 3.358 3.210 0.148
C5H10 Cyclopentane 9.347 9.170 0.177
FCN Cyanogen fluoride 2.758 2.550 0.208
GeCl4 Germanium Tetrachloride 12.733 12.490 0.243
CH3CH2SH ethanethiol 7.629 7.380 0.250
CH3CF3 Ethane, 1,1,1-trifluoro- 4.655 4.400 0.256
C5H8O Cyclopentanone 9.506 9.250 0.256
CH3CH2COOH Propanoic Acid 7.220 6.960 0.260
GeF4 Germanium tetrafluoride 4.326 4.050 0.276
SeF6 Selenium hexafluoride 5.606 5.320 0.286
CH2ClCH2OH 2-Chloroethanol 7.167 6.880 0.287
CHCCH2CH3 1-Butyne 7.701 7.410 0.291
C2H6 Ethane 4.517 4.226 0.291
CH3CH2SH ethanethiol 7.684 7.380 0.304
CHONH2 formamide 4.389 4.080 0.310
CHONH2 formamide 4.391 4.080 0.311
C2H6 Ethane 4.538 4.226 0.311
NH2CH2CH2CH3 1-Propanamine 8.021 7.700 0.322
C6H5F Fluorobenzene 10.526 10.200 0.326
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.328 8.000 0.327
C4H5N Pyrrole 8.304 7.940 0.365
SiF4 Silicon tetrafluoride 3.687 3.319 0.367
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.424 8.049 0.375
SiH4 Silane 5.175 4.777 0.397
SF6 Sulfur Hexafluoride 4.896 4.490 0.406
C3H4N2 1H-Imidazole 7.506 7.090 0.416
C5H10 2-Pentene, (E)- 10.266 9.839 0.426
C4H6O2 2,3-Butanedione 8.632 8.201 0.432
C4H4O2 2-Oxetanone, 4-methylene- 8.446 8.000 0.446
C5H11Cl Pentane, 1-chloro- 12.447 12.000 0.447
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 10.365 9.879 0.485
PH3 Phosphine 4.737 4.237 0.500
SiCl4 Silane, tetrachloro- 11.805 11.269 0.536
CH3CCCH3 2-Butyne 8.021 7.480 0.541
CH3CHCHCH3 2-Butene, (E)- 8.440 7.880 0.559
C3H8 Propane 6.482 5.921 0.560
CH2CCH2 allene 6.256 5.690 0.566
C4H10O 2-Butanol, (.+/-.)- 9.136 8.570 0.566
CHOCHCHCH3 2-Butenal 9.070 8.500 0.570
PF5 Phosphorus pentafluoride 4.223 3.650 0.573
C3H7ONO Propyl nitrite 9.092 8.500 0.593
C4H10O 1-Butanol 9.174 8.570 0.605
Si2H6 disilane 10.045 9.410 0.635
C4H8O2 Ethyl acetate 9.257 8.620 0.637
C5H12O Propane, 1-ethoxy- 11.336 10.680 0.657
C6H12 hex-1-ene 12.320 11.650 0.670
C4H5N (E)-2-Butenenitrile 8.900 8.201 0.699
C5H9N Propanenitrile, 2,2-dimethyl- 10.292 9.591 0.701
Be Beryllium atom 6.374 5.600 0.774
C4H2 Diacetylene 7.635 6.811 0.824
C4H2 Diacetylene 7.636 6.811 0.825
C6H10 1-Hexyne 11.734 10.900 0.833
C10H8 naphthalene 18.280 17.400 0.880
C10H22 Decane 20.389 19.100 1.289
C6H4Cl2 1,3-dichlorobenzene 15.082 13.729 1.353
B3N3H6 borazine 9.767 8.000 1.767
C10H8 Azulene 19.797 15.520 4.277
MgO magnesium oxide 7.596 1.750 5.846