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Comparison of polarizabilities for B1B95/6-31G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.889    
Li Lithium atom 18.399 24.330 -5.931
C16H10 Pyrene 24.434 29.720 -5.286
CHBr3 bromoform 6.950 11.840 -4.890
CH3CHClCH2CH3 Butane, 2-chloro- 7.666 12.499 -4.833
C6H5Br bromobenzene 9.868 14.700 -4.832
C14H10 Anthracene 22.196 26.700 -4.504
C24H12 Coronene 38.005 42.499 -4.494
PBr3 Phosphorus tribromide 10.156 14.380 -4.224
CSe2 Carbon diselenide 7.186 11.269 -4.084
TiCl4 Titanium tetrachloride 10.936 15.001 -4.064
CH2ClCH2CH3 Propane, 1-chloro- 5.996 10.000 -4.004
CH2ClCH2CH3 Propane, 1-chloro- 6.077 10.000 -3.923
CH2Br2 dibromomethane 4.901 8.680 -3.779
C2F6 hexafluoroethane 3.200 6.819 -3.620
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.703 11.301 -3.598
(CH3)3CC(CH3)3 tetramethylbutane 12.303 15.610 -3.307
GeCl4 Germanium Tetrachloride 9.196 12.490 -3.294
C10H8 naphthalene 14.225 17.400 -3.175
C10H22 Decane 15.940 19.100 -3.159
Br2 Bromine diatomic 3.298 6.431 -3.133
CH2ClCHCl2 1,1,2-trichloroethane 7.134 10.260 -3.126
BCl3 Borane, trichloro- 5.575 8.700 -3.125
C5H12O 1-Pentanol 8.489 11.581 -3.092
CH3CHBrCH3 i-propyl bromide 6.536 9.600 -3.064
C2H3Br vinyl bromide 4.526 7.590 -3.064
C9H20 Nonane 14.339 17.370 -3.031
CCl3CHO trichloroacetaldehyde 7.514 10.500 -2.986
CH2CHCHCH2 1,3-Butadiene 5.905 8.881 -2.976
CCl4 Carbon tetrachloride 7.132 10.002 -2.870
AsCl3 Arsenous trichloride 8.500 11.370 -2.870
CH3CCl3 Ethane, 1,1,1-trichloro- 7.303 10.120 -2.816
CS2 Carbon disulfide 5.955 8.749 -2.794
C6H4Cl2 1,3-dichlorobenzene 10.949 13.729 -2.780
CHClCCl2 Trichloroethylene 6.980 9.751 -2.771
C6H5OCH3 Anisole 10.337 13.100 -2.763
C6H5CHCH2 Styrene 11.653 14.409 -2.757
C6H15N triethylamine 10.644 13.380 -2.735
HCCCl Chloroacetylene 3.372 6.070 -2.698
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.707 8.401 -2.694
C5H11Cl Pentane, 1-chloro- 9.325 12.000 -2.675
C6H5CHO benzaldehyde 10.147 12.800 -2.653
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.387 8.030 -2.643
CH2Cl2 Methylene chloride 4.082 6.659 -2.578
CHCl3 Chloroform 5.556 8.129 -2.574
CH3CH2CH2Br n-propyl bromide 6.502 9.070 -2.568
CFCl3 Trichloromonofluoromethane 5.708 8.249 -2.541
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.629 8.150 -2.521
BrCN Cyanogen bromide 3.313 5.824 -2.511
CH2CHCHCH2 1,3-Butadiene 6.373 8.881 -2.508
C6H5Cl chlorobenzene 9.369 11.861 -2.491
CH3Br methyl bromide 3.130 5.610 -2.480
C8H18 Octane 12.790 15.239 -2.449
SiCl4 Silane, tetrachloro- 8.839 11.269 -2.430
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.581 8.000 -2.420
PCl3 Phosphorus trichloride 8.214 10.634 -2.420
C6H5NH2 aniline 9.172 11.581 -2.409
HBr hydrogen bromide 1.213 3.616 -2.403
C6H5OH phenol 8.510 10.909 -2.399
CHFCl2 fluorodichloromethane 4.228 6.611 -2.382
H2Se Hydrogen selenide 2.398 4.770 -2.372
CF3Br Bromotrifluoromethane 3.308 5.650 -2.342
CH3CHCl2 Ethane, 1,1-dichloro- 5.822 8.161 -2.339
C6H5F Fluorobenzene 7.863 10.200 -2.337
CH2CCl2 Ethene, 1,1-dichloro- 5.505 7.830 -2.326
C5H12 Propane, 2,2-dimethyl- 7.934 10.240 -2.305
C6H12 hex-1-ene 9.348 11.650 -2.302
CH2CHCl Ethene, chloro- 4.124 6.410 -2.287
C5H5N Pyridine 7.269 9.493 -2.225
C6H5CH3 toluene 9.637 11.861 -2.223
C6H10 1-Hexyne 8.695 10.900 -2.206
C7H16 heptane 11.189 13.371 -2.182
CCl2O Phosgene 4.610 6.790 -2.180
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.724 9.879 -2.156
C6H12 Cyclohexane 8.848 11.000 -2.151
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.882 8.000 -2.119
C6H6 Benzene 7.842 9.959 -2.117
C3H7OC3H7 di-n-propyl ether 10.108 12.219 -2.112
CH3CH2Cl Ethyl chloride 4.479 6.590 -2.111
C4H5N Pyrrole 5.834 7.940 -2.106
BeH2 beryllium dihydride 2.247 4.340 -2.093
CF2Cl2 difluorodichloromethane 4.281 6.370 -2.089
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.414 6.499 -2.085
C2H8N2 Ethylenediamine 5.118 7.200 -2.082
Cl2 Chlorine diatomic 2.534 4.610 -2.076
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.432 6.499 -2.068
C6H4O2 parabenzoquinone 9.192 11.229 -2.038
C6H14 Hexane 9.598 11.630 -2.032
C6H10O cyclohexanone 9.035 11.061 -2.025
C6H12 Cyclohexane 8.989 11.000 -2.010
C5H10 2-Pentene, (E)- 7.830 9.839 -2.010
C3H7OC3H7 di-n-propyl ether 10.214 12.219 -2.005
C5H12O Propane, 1-ethoxy- 8.676 10.680 -2.004
CH2CHCH2CH2CH3 1-pentene 7.660 9.650 -1.990
CH3SCH3 Dimethyl sulfide 5.561 7.550 -1.989
CH2ClCH2OH 2-Chloroethanol 4.895 6.880 -1.985
S Sulfur atom 0.926 2.900 -1.974
C6H5NO2 Nitrobenzene 10.286 12.259 -1.973
CHCCH2CH3 1-Butyne 5.446 7.410 -1.964
Si2H6 disilane 7.454 9.410 -1.955
C5H10O 2-Pentanone 7.980 9.930 -1.950
CH3CH2CH2CN Butanenitrile 6.465 8.400 -1.935
CH3CH(NH2)CH3 2-Propanamine 5.840 7.769 -1.930
NH2CH2CH2CH3 1-Propanamine 5.771 7.700 -1.929
C4H4O Furan 5.302 7.230 -1.928
C3H4N2 1H-Pyrazole 5.306 7.230 -1.924
P Phosphorus atom 1.708 3.630 -1.922
C2H4S Thiirane 5.009 6.910 -1.901
CH3CH2SH ethanethiol 5.482 7.380 -1.898
CH3CH2SH ethanethiol 5.484 7.380 -1.895
C5H11N Piperidine 8.441 10.320 -1.879
C5H8O Cyclopentanone 7.384 9.250 -1.866
C5H12 Pentane 8.016 9.879 -1.863
C5H11N Piperidine 8.505 10.320 -1.814
C4H4S Thiophene 7.203 9.010 -1.807
C5H10 Cyclopentane 7.364 9.170 -1.805
C3H4N2 1H-Imidazole 5.289 7.090 -1.801
C4H6O2 2,3-Butanedione 6.411 8.201 -1.789
C6H5CN phenyl cyanide 10.207 11.981 -1.774
CH3COCH2CH3 2-Butanone 6.418 8.190 -1.772
C4H2 Diacetylene 5.056 6.811 -1.755
C3H8O3 1,2,3-Propanetriol 6.121 7.860 -1.739
CH3CCCH3 2-Butyne 5.754 7.480 -1.727
CHOCH2CH2CH3 Butanal 6.460 8.180 -1.720
CF3Cl Methane, chlorotrifluoro- 2.932 4.650 -1.718
C4H10O 2-Butanol, (.+/-.)- 6.858 8.570 -1.711
CH3CCH propyne 3.841 5.550 -1.709
C3H7NO dimethylformamide 6.107 7.809 -1.702
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.181 7.880 -1.700
CHOCHCHCH3 2-Butenal 6.803 8.500 -1.696
Cl Chlorine atom 0.489 2.180 -1.691
C4H10O 1-Butanol 6.883 8.570 -1.687
CH3CH2COOH Propanoic Acid 5.284 6.960 -1.676
CH2CHCH2CH3 1-Butene 6.169 7.830 -1.661
CH3CH2CH2CH3 Butane 6.378 8.020 -1.642
C3H8O2 Methane, dimethoxy- 6.058 7.700 -1.641
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.416 8.049 -1.634
C4H8O2 Ethyl acetate 6.990 8.620 -1.630
C4H10O Ethoxy ethane 7.101 8.730 -1.629
CH3Cl Methyl chloride 2.790 4.416 -1.626
CH2FCl fluorochloromethane 2.886 4.509 -1.623
C5H9N Propanenitrile, 2,2-dimethyl- 7.973 9.591 -1.617
CH3CH2NH2 Ethylamine 4.266 5.870 -1.604
C2H5SC2H5 Diethyl sulfide 8.955 10.549 -1.595
CH3CH(CH3)CH3 Isobutane 6.426 8.009 -1.584
C4H4O2 2-Oxetanone, 4-methylene- 6.424 8.000 -1.576
OCS Carbonyl sulfide 3.518 5.090 -1.572
CH3CH2CH2CH3 Butane 6.449 8.020 -1.570
H2S Hydrogen sulfide 2.071 3.631 -1.560
CH3CHCHCH3 2-Butene, (E)- 6.322 7.880 -1.559
C3H7ONO Propyl nitrite 6.954 8.500 -1.546
CH2CHCHO Acrolein 4.857 6.379 -1.522
HCl Hydrogen chloride 1.005 2.515 -1.509
CHF2Cl difluorochloromethane 2.935 4.440 -1.505
C2H6O2 1,2-Ethanediol 4.209 5.710 -1.501
C4H8O2 1,4-Dioxane 6.930 8.430 -1.500
N2H4 Hydrazine 1.975 3.460 -1.485
CH3SOCH3 Dimethyl sulfoxide 6.487 7.969 -1.482
C4H5N (E)-2-Butenenitrile 6.720 8.201 -1.480
PF3 Phosphorus trifluoride 2.960 4.414 -1.455
CH2CO Ketene 2.948 4.400 -1.452
CH3CH2CHO Propanal 4.909 6.350 -1.441
C2H2 Acetylene 2.049 3.487 -1.438
C3H5Cl 1-Propene, 3-chloro- 5.964 7.400 -1.437
CH2CHCH3 Propene 4.558 5.990 -1.431
Ar Argon atom 0.239 1.664 -1.425
C3H7ONO Propyl nitrite 7.079 8.500 -1.421
CH3COOCH3 methyl acetate 5.400 6.811 -1.411
CH3CONH2 Acetamide 4.265 5.670 -1.405
SiH4 Silane 3.393 4.777 -1.384
CH3COCH3 Acetone 4.922 6.270 -1.348
CH3COOH Acetic acid 3.814 5.149 -1.335
C3H6 Cyclopropane 4.306 5.640 -1.334
C3H6O3 1,3,5-Trioxane 5.691 7.020 -1.328
C3H7OH 1-Propanol 5.350 6.670 -1.320
CH3CHOHCH3 Isopropyl alcohol 5.354 6.670 -1.316
C2H4 Ethylene 2.873 4.188 -1.315
CH3OCH3 Dimethyl ether 3.862 5.160 -1.298
CH3CH2OH Ethanol 3.816 5.112 -1.296
CHONH2 formamide 2.788 4.080 -1.292
CHONH2 formamide 2.788 4.080 -1.292
CH2CCH2 allene 4.401 5.690 -1.289
GeF4 Germanium tetrafluoride 2.769 4.050 -1.281
C2N2 Cyanogen 3.743 5.015 -1.272
C6F6 hexafluorobenzene 8.337 9.580 -1.243
O3 Ozone 1.841 3.079 -1.238
C2H6O2S Dimethyl sulfone 7.181 8.401 -1.219
CH3NO2 Methane, nitro- 3.587 4.800 -1.213
SeF6 Selenium hexafluoride 4.107 5.320 -1.213
CH3CF3 Ethane, 1,1,1-trifluoro- 3.187 4.400 -1.213
CH3OCHO methyl formate 3.849 5.050 -1.201
PH3 Phosphine 3.076 4.237 -1.161
NH3 Ammonia 0.971 2.103 -1.132
C2H4O Ethylene oxide 3.331 4.431 -1.099
CH3NHCH3 Dimethylamine 4.352 5.447 -1.095
CH3NH2 methyl amine 2.664 3.754 -1.090
B Boron atom 1.944 3.030 -1.086
N(CH3)3 Trimethylamine 5.995 7.076 -1.081
CF4 Carbon tetrafluoride 1.754 2.824 -1.070
CHF3 Methane, trifluoro- 1.750 2.801 -1.051
C3H8 Propane 4.879 5.921 -1.043
NO2 Nitrogen dioxide 1.871 2.910 -1.040
CH2F2 Methane, difluoro- 1.752 2.761 -1.009
HCOOH Formic acid 2.313 3.319 -1.006
CH3OH Methyl alcohol 2.226 3.210 -0.984
C2H6 Ethane 3.257 4.226 -0.969
CH3CN Acetonitrile 3.321 4.280 -0.959
N2O Nitrous oxide 2.045 2.998 -0.953
BF3 Borane, trifluoro- 1.481 2.420 -0.939
NF3 Nitrogen trifluoride 1.876 2.810 -0.934
C5H8 Spiropentane 7.116 8.049 -0.933
H2CO Formaldehyde 1.847 2.770 -0.923
HCN Hydrogen cyanide 1.682 2.593 -0.911
C3H2N2 Malononitrile 4.897 5.790 -0.892
C2H6 Ethane 3.338 4.226 -0.888
SiF4 Silicon tetrafluoride 2.449 3.319 -0.870
CH3CHO Acetaldehyde 3.430 4.278 -0.848
H2O Water 0.657 1.501 -0.844
C5H12 Butane, 2-methyl- 7.948 8.770 -0.821
C Carbon atom 0.943 1.760 -0.817
SO2 Sulfur dioxide 3.087 3.882 -0.796
CH3F Methyl fluoride 1.763 2.540 -0.777
O2 Oxygen diatomic 0.826 1.562 -0.736
CO2 Carbon dioxide 1.780 2.507 -0.728
B3N3H6 borazine 7.292 8.000 -0.709
N Nitrogen atom 0.394 1.100 -0.706
FCN Cyanogen fluoride 1.871 2.550 -0.679
NO Nitric oxide 1.033 1.698 -0.665
CH4 Methane 1.788 2.448 -0.660
O2 Oxygen diatomic 0.916 1.562 -0.646
CO Carbon monoxide 1.372 1.953 -0.581
O Oxygen atom 0.225 0.802 -0.577
F2 Fluorine diatomic 0.594 1.160 -0.566
HF Hydrogen fluoride 0.283 0.800 -0.517
N2 Nitrogen diatomic 1.196 1.710 -0.514
PF5 Phosphorus pentafluoride 3.173 3.650 -0.477
F Fluorine atom 0.092 0.557 -0.465
Be Beryllium atom 5.203 5.600 -0.397
CO Carbon monoxide 1.614 1.953 -0.339
SF6 Sulfur Hexafluoride 4.276 4.490 -0.214
C10H8 Azulene 15.648 15.520 0.128
MgO magnesium oxide 7.423 1.750 5.673
CaO Calcium monoxide 15.203 2.841 12.363