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Comparison of polarizabilities for B3LYPultrafine/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.137    
ClF3 Chlorine trifluoride 3.340 7.483 -4.144
ClF3 Chlorine trifluoride 3.886 7.483 -3.597
SiH3Cl chlorosilane 5.671 9.113 -3.443
C60 Buckminsterfullerene 76.687 79.000 -2.313
CSe2 Carbon diselenide 9.377 11.269 -1.892
PBr3 Phosphorus tribromide 12.505 14.380 -1.875
CS2 Carbon disulfide 6.993 8.749 -1.756
CHBr3 bromoform 10.091 11.840 -1.749
CH2CHCHCH2 1,3-Butadiene 7.132 8.881 -1.749
PCl3 Phosphorus trichloride 8.916 10.634 -1.718
BeH2 beryllium dihydride 2.751 4.340 -1.590
AsCl3 Arsenous trichloride 9.792 11.370 -1.578
BCl3 Borane, trichloro- 7.155 8.700 -1.545
Cl2CS Thiophosgene 8.078 9.573 -1.495
CH2Br2 dibromomethane 7.245 8.680 -1.435
C2H3Br vinyl bromide 6.197 7.590 -1.393
HCCCl Chloroacetylene 4.677 6.070 -1.392
CH2Cl2 Methylene chloride 5.291 6.659 -1.368
CH2ClCHCl2 1,1,2-trichloroethane 8.898 10.260 -1.363
(CH3)3CC(CH3)3 tetramethylbutane 14.348 15.610 -1.262
CH2CHCHCH2 1,3-Butadiene 7.622 8.881 -1.258
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.177 8.401 -1.224
CHFCl2 fluorodichloromethane 5.393 6.611 -1.217
CCl4 Carbon tetrachloride 8.809 10.002 -1.194
Cl2 Chlorine diatomic 3.419 4.610 -1.191
BrCN Cyanogen bromide 4.642 5.824 -1.181
N2O4 Dinitrogen tetroxide 5.318 6.495 -1.177
CCl2O Phosgene 5.623 6.790 -1.167
CH3CCl3 Ethane, 1,1,1-trichloro- 8.964 10.120 -1.156
C2H3Cl Ethene, chloro- 5.256 6.410 -1.154
H2Se Hydrogen selenide 3.629 4.770 -1.141
CFCl3 Trichloromonofluoromethane 7.109 8.249 -1.141
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.893 8.030 -1.137
PF3 Phosphorus trifluoride 3.280 4.414 -1.134
Br2 Bromine diatomic 5.301 6.431 -1.130
CHCl3 Chloroform 7.034 8.129 -1.095
C2H4S Thiirane 5.838 6.910 -1.072
CH3Br methyl bromide 4.553 5.610 -1.057
CH3CH2Cl Ethyl chloride 5.554 6.590 -1.035
HBr hydrogen bromide 2.583 3.616 -1.033
BBr3 Boron tribromide 10.324 11.351 -1.027
C2H6O2S Dimethyl sulfone 7.383 8.401 -1.017
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.494 6.499 -1.005
C6H5CHO benzaldehyde 11.797 12.800 -1.003
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.153 8.150 -0.997
P Phosphorus atom 2.639 3.630 -0.991
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.907 17.886 -0.979
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.526 6.499 -0.974
O3 Ozone 2.117 3.079 -0.962
CH3SCH3 Dimethyl sulfide 6.607 7.550 -0.943
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.061 8.000 -0.940
CF2Cl2 difluorodichloromethane 5.433 6.370 -0.937
CH3CHCl2 Ethane, 1,1-dichloro- 7.225 8.161 -0.935
CHClCCl2 Trichloroethylene 8.819 9.751 -0.932
CF3Br Bromotrifluoromethane 4.721 5.650 -0.930
C5H11Cl Pentane, 1-chloro- 11.080 12.000 -0.920
C10H8 naphthalene 16.488 17.400 -0.912
C5H5N Pyridine 8.601 9.493 -0.892
OCS Carbonyl sulfide 4.198 5.090 -0.892
CH2CCl2 Ethene, 1,1-dichloro- 6.977 7.830 -0.853
H2S Hydrogen sulfide 2.785 3.631 -0.845
CH3CH2SH ethanethiol 6.536 7.380 -0.843
CF3Cl Methane, chlorotrifluoro- 3.814 4.650 -0.836
CH3CH2CH2CN Butanenitrile 7.565 8.400 -0.835
C2H8N2 Ethylenediamine 6.386 7.200 -0.814
C3H4N2 1H-Pyrazole 6.417 7.230 -0.813
C4H5N Pyrrole 7.140 7.940 -0.799
SeF6 Selenium hexafluoride 4.521 5.320 -0.799
CH2ClCH2OH 2-Chloroethanol 6.086 6.880 -0.795
C4H4O Furan 6.436 7.230 -0.794
CH3CH2SH ethanethiol 6.601 7.380 -0.779
CH2FCl fluorochloromethane 3.731 4.509 -0.779
CH2CO Ketene 3.631 4.400 -0.769
CH2CHCHO Acrolein 5.618 6.379 -0.761
CH3Cl Methyl chloride 3.656 4.416 -0.760
C2H5Br Ethyl bromide 6.523 7.280 -0.757
C6H10O cyclohexanone 10.305 11.061 -0.755
AsH3 Arsine 4.713 5.468 -0.755
C6H15N triethylamine 12.638 13.380 -0.742
HCl Hydrogen chloride 1.775 2.515 -0.740
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.276 8.000 -0.725
CHCCH2CH3 1-Butyne 6.686 7.410 -0.724
C6H12 Cyclohexane 10.277 11.000 -0.723
CH3CCH propyne 4.828 5.550 -0.722
C5H8O Cyclopentanone 8.533 9.250 -0.717
SO2 Sulfur dioxide 3.169 3.882 -0.714
NH2CH2CH2CH3 1-Propanamine 6.998 7.700 -0.702
NO2 Nitrogen dioxide 2.210 2.910 -0.700
N2H4 Hydrazine 2.793 3.460 -0.667
C6H5NH2 aniline 10.922 11.581 -0.658
As4 Arsenic tetramer 16.636 17.293 -0.657
CH3CH2COOH Propanoic Acid 6.304 6.960 -0.656
C6H6 Benzene 9.304 9.959 -0.656
C3H4N2 1H-Imidazole 6.436 7.090 -0.653
SF6 Sulfur Hexafluoride 3.840 4.490 -0.650
CH3SOCH3 Dimethyl sulfoxide 7.325 7.969 -0.644
CHF2Cl difluorochloromethane 3.798 4.440 -0.641
NF3 Nitrogen trifluoride 2.171 2.810 -0.639
SO3 Sulfur trioxide 3.673 4.297 -0.624
CH3COCH2CH3 2-Butanone 7.567 8.190 -0.623
C6H12 hex-1-ene 11.028 11.650 -0.623
CH3CH2NH2 Ethylamine 5.248 5.870 -0.622
C2N2 Cyanogen 4.393 5.015 -0.621
C5H10O 3-Pentanone 9.309 9.930 -0.621
C9H20 Nonane 16.750 17.370 -0.620
C2H2 Acetylene 2.867 3.487 -0.620
C2H6O2 1,2-Ethanediol 5.091 5.710 -0.619
N2O Nitrous oxide 2.381 2.998 -0.617
CH2CHCHO Acrolein 5.769 6.379 -0.610
F2SO Thionyl Fluoride 3.317 3.927 -0.610
CF3CHF2 pentafluoroethane 4.017 4.623 -0.606
CH3NO2 Methane, nitro- 4.194 4.800 -0.605
C2H4 Ethylene 3.584 4.188 -0.604
CHOCHCHCH3 2-Butenal 7.907 8.500 -0.593
C2F6 hexafluoroethane 4.081 4.668 -0.587
CH3COOH Acetic acid 4.565 5.149 -0.584
GeF4 Germanium tetrafluoride 3.474 4.050 -0.576
CH3CCCH3 2-Butyne 6.908 7.480 -0.573
C4H10O Methyl propyl ether 8.290 8.860 -0.570
CHONH2 formamide 3.522 4.080 -0.558
CHONH2 formamide 3.522 4.080 -0.558
C2H4O Ethylene oxide 3.873 4.431 -0.558
C3H6 Cyclopropane 5.093 5.640 -0.547
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.508 8.049 -0.541
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.346 7.880 -0.534
Si2H6 disilane 8.876 9.410 -0.534
C4H4S Thiophene 8.483 9.010 -0.526
CH3CH2OH Ethanol 4.591 5.112 -0.522
CH2F2 Methane, difluoro- 2.242 2.761 -0.519
CH3CH2CHO Propanal 5.832 6.350 -0.518
CHF3 Methane, trifluoro- 2.286 2.801 -0.515
CH3SH Methanethiol 4.675 5.186 -0.511
C5H11N Piperidine 9.815 10.320 -0.505
CH3OCH3 Dimethyl ether 4.657 5.160 -0.503
O2 Oxygen diatomic 1.060 1.562 -0.502
C2H5CN ethyl cyanide 5.739 6.240 -0.501
CH2CHCH3 Propene 5.494 5.990 -0.496
C10H22 Decane 18.607 19.100 -0.493
CH2CHCH2CH3 1-Butene 7.352 7.830 -0.478
H2CO Formaldehyde 2.291 2.770 -0.478
C5H12 Pentane 9.404 9.879 -0.475
NH3 Ammonia 1.634 2.103 -0.469
HCOOH Formic acid 2.855 3.319 -0.464
CH3OCHO methyl formate 4.587 5.050 -0.463
CH3CONH2 Acetamide 5.211 5.670 -0.459
CH3CF3 Ethane, 1,1,1-trifluoro- 3.947 4.400 -0.453
HCOOC2H5 Ethyl formate 6.430 6.880 -0.450
H2O Water 1.053 1.501 -0.448
C6H5NO2 Nitrobenzene 11.812 12.259 -0.447
CH3COOCH3 methyl acetate 6.366 6.811 -0.445
HCN Hydrogen cyanide 2.148 2.593 -0.445
O2 Oxygen diatomic 1.131 1.562 -0.431
CH3COCH3 Acetone 5.842 6.270 -0.428
C4H8O2 1,4-Dioxane 8.002 8.430 -0.428
CH3OH Methyl alcohol 2.785 3.210 -0.424
C4H10O 1-Butanol 8.146 8.570 -0.424
CH3CH(CH3)CH3 Isobutane 7.595 8.009 -0.414
CH3CH2CH2CH3 Butane 7.606 8.020 -0.414
NO Nitric oxide 1.285 1.698 -0.414
HCOOH Formic acid 2.909 3.319 -0.410
C6H14 Hexane 11.224 11.630 -0.406
CH3CHCHCH3 2-Butene, (E)- 7.480 7.880 -0.401
C4H8O2 Ethyl acetate 8.220 8.620 -0.400
C6H4Cl2 1,3-dichlorobenzene 13.336 13.729 -0.393
BF3 Borane, trifluoro- 2.030 2.420 -0.390
SiH4 Silane 4.402 4.777 -0.375
C3H6O3 1,3,5-Trioxane 6.647 7.020 -0.372
CO2 Carbon dioxide 2.139 2.507 -0.369
PF5 Phosphorus pentafluoride 3.283 3.650 -0.367
CH3NH2 methyl amine 3.390 3.754 -0.363
C4H10O Ethoxy ethane 8.367 8.730 -0.362
C3H7OC3H7 di-n-propyl ether 11.858 12.219 -0.361
F2 Fluorine diatomic 0.809 1.160 -0.351
C3H7OH 1-Propanol 6.337 6.670 -0.333
CH2CCH2 allene 5.368 5.690 -0.322
B2H6 Diborane 4.797 5.115 -0.318
CH3CN Acetonitrile 3.963 4.280 -0.316
C7H16 heptane 13.055 13.371 -0.315
CH3F Methyl fluoride 2.227 2.540 -0.313
C4H2 Diacetylene 6.517 6.811 -0.294
PH3 Phosphine 3.949 4.237 -0.288
N2 Nitrogen diatomic 1.435 1.710 -0.275
CO Carbon monoxide 1.685 1.953 -0.268
HF Hydrogen fluoride 0.539 0.800 -0.261
C2H6 Ethane 3.994 4.226 -0.232
Ne Neon atom 0.155 0.381 -0.226
C3F6 hexafluoropropene 5.622 5.838 -0.216
C2H6 Ethane 4.035 4.226 -0.191
H2 Hydrogen diatomic 0.597 0.787 -0.191
CH4 Methane 2.262 2.448 -0.186
CH3NHCH3 Dimethylamine 5.269 5.447 -0.178
C2H5F fluoroethane 3.996 4.164 -0.168
CH3CHO Acetaldehyde 4.130 4.278 -0.148
C3H8 Propane 5.819 5.921 -0.103
C2H5SC2H5 Diethyl sulfide 10.460 10.549 -0.090
H2+ Hydrogen cation 0.408 0.469 -0.062
C3H2N2 Malononitrile 5.734 5.790 -0.056
GeH4 Germane 4.846 4.770 0.076
N(CH3)3 Trimethylamine 7.170 7.076 0.094
C5H8 Spiropentane 8.272 8.049 0.223
N2 Nitrogen diatomic 2.159 1.710 0.449
C24H12 Coronene 43.026 42.499 0.527
C10H8 Azulene 18.001 15.520 2.481
CaO Calcium monoxide 7.241 2.841 4.401