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Comparison of polarizabilities for B97D3/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.888    
CH3CHClCH2CH3 Butane, 2-chloro- 8.829 12.499 -3.671
C2F6 hexafluoroethane 3.645 6.819 -3.174
C60 Buckminsterfullerene 75.899 79.000 -3.101
CH2ClCH2CH3 Propane, 1-chloro- 6.916 10.000 -3.084
TiCl4 Titanium tetrachloride 11.942 15.001 -3.059
C6H5Br bromobenzene 11.673 14.700 -3.027
CH2ClCH2CH3 Propane, 1-chloro- 6.988 10.000 -3.012
PBr3 Phosphorus tribromide 11.549 14.380 -2.831
CHBr3 bromoform 9.035 11.840 -2.805
CSe2 Carbon diselenide 8.777 11.269 -2.492
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.814 11.301 -2.487
CS2 Carbon disulfide 6.268 8.749 -2.481
PCl3 Phosphorus trichloride 8.296 10.634 -2.337
CH2Br2 dibromomethane 6.356 8.680 -2.324
Br2 Bromine diatomic 4.291 6.431 -2.140
BCl3 Borane, trichloro- 6.573 8.700 -2.127
C16H10 Pyrene 27.613 29.720 -2.107
CH2ClCHCl2 1,1,2-trichloroethane 8.200 10.260 -2.060
CCl4 Carbon tetrachloride 7.966 10.002 -2.037
SiCl4 Silane, tetrachloro- 9.236 11.269 -2.034
HCCCl Chloroacetylene 4.046 6.070 -2.023
CH2Cl2 Methylene chloride 4.643 6.659 -2.016
CH2CHCHCH2 1,3-Butadiene 6.866 8.881 -2.014
C2H3Br vinyl bromide 5.618 7.590 -1.972
Cl2 Chlorine diatomic 2.665 4.610 -1.945
CFCl3 Trichloromonofluoromethane 6.338 8.249 -1.911
C5H12O 1-Pentanol 9.698 11.581 -1.883
CCl3CHO trichloroacetaldehyde 8.627 10.500 -1.874
P Phosphorus atom 1.766 3.630 -1.864
GeCl4 Germanium Tetrachloride 10.637 12.490 -1.854
CHFCl2 fluorodichloromethane 4.765 6.611 -1.846
CHCl3 Chloroform 6.288 8.129 -1.841
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.232 8.030 -1.799
CH3CCl3 Ethane, 1,1,1-trichloro- 8.363 10.120 -1.756
CCl2O Phosgene 5.060 6.790 -1.730
CHClCCl2 Trichloroethylene 8.028 9.751 -1.723
BrCN Cyanogen bromide 4.129 5.824 -1.695
CH3Br methyl bromide 3.941 5.610 -1.669
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.489 8.150 -1.661
CH3CHBrCH3 i-propyl bromide 7.956 9.600 -1.644
HBr hydrogen bromide 1.986 3.616 -1.629
CH2CHCl Ethene, chloro- 4.793 6.410 -1.617
CF2Cl2 difluorodichloromethane 4.762 6.370 -1.609
BeH2 beryllium dihydride 2.756 4.340 -1.584
C14H10 Anthracene 25.119 26.700 -1.581
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.433 8.000 -1.568
CF3Br Bromotrifluoromethane 4.116 5.650 -1.534
CH2CHCHCH2 1,3-Butadiene 7.353 8.881 -1.527
H2Se Hydrogen selenide 3.259 4.770 -1.511
CH2CCl2 Ethene, 1,1-dichloro- 6.348 7.830 -1.482
C2H4S Thiirane 5.440 6.910 -1.470
CH3CHCl2 Ethane, 1,1-dichloro- 6.695 8.161 -1.466
(CH3)3CC(CH3)3 tetramethylbutane 14.146 15.610 -1.464
(CH3)3CC(CH3)3 tetramethylbutane 14.148 15.610 -1.462
CH3CH2Cl Ethyl chloride 5.148 6.590 -1.442
OCS Carbonyl sulfide 3.678 5.090 -1.412
PF3 Phosphorus trifluoride 3.015 4.414 -1.400
CH3SCH3 Dimethyl sulfide 6.173 7.550 -1.377
CF3Cl Methane, chlorotrifluoro- 3.295 4.650 -1.355
C5H11Cl Pentane, 1-chloro- 10.661 12.000 -1.339
C6H5OCH3 Anisole 11.767 13.100 -1.333
C6H5CHO benzaldehyde 11.484 12.800 -1.316
C2H5Br Ethyl bromide 5.977 7.280 -1.303
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.708 8.000 -1.292
C10H8 naphthalene 16.129 17.400 -1.271
H2S Hydrogen sulfide 2.368 3.631 -1.263
CH3Cl Methyl chloride 3.175 4.416 -1.240
CH2FCl fluorochloromethane 3.276 4.509 -1.233
C5H5N Pyridine 8.260 9.493 -1.233
C6H5F Fluorobenzene 8.986 10.200 -1.214
CH3CH2SH ethanethiol 6.175 7.380 -1.204
CH3CH2CH2Br n-propyl bromide 7.870 9.070 -1.200
O3 Ozone 1.892 3.079 -1.187
C6H5OH phenol 9.725 10.909 -1.184
C2H6O2S Dimethyl sulfone 7.219 8.401 -1.182
HCl Hydrogen chloride 1.340 2.515 -1.175
CH3C6H4CH3 paraxylene 13.105 14.260 -1.155
C4H5N Pyrrole 6.792 7.940 -1.148
C6H5Cl chlorobenzene 10.738 11.861 -1.123
C3H4N2 1H-Pyrazole 6.108 7.230 -1.122
C4H4O Furan 6.113 7.230 -1.117
CHF2Cl difluorochloromethane 3.327 4.440 -1.113
C4H4N2O2 Uracil 8.990 10.090 -1.100
C6H4Cl2 1,3-dichlorobenzene 12.633 13.729 -1.096
CH3CH2SH ethanethiol 6.284 7.380 -1.095
C6H4O2 parabenzoquinone 10.141 11.229 -1.089
C3H8O2 Methane, dimethoxy- 6.615 7.700 -1.085
C5H12 Propane, 2,2-dimethyl- 9.159 10.240 -1.080
CH3CH2CH2CN Butanenitrile 7.322 8.400 -1.078
CH3CCH propyne 4.477 5.550 -1.073
CHCCH2CH3 1-Butyne 6.348 7.410 -1.062
CH2CO Ketene 3.347 4.400 -1.053
C6H5CHCH2 Styrene 13.358 14.409 -1.052
C2H8N2 Ethylenediamine 6.173 7.200 -1.027
C6H5NH2 aniline 10.573 11.581 -1.007
C6H12 Cyclohexane 9.996 11.000 -1.004
C6H6 Benzene 8.959 9.959 -1.000
C14H10 Phenanthrene 23.786 24.779 -0.993
C2H2 Acetylene 2.502 3.487 -0.985
C3H4N2 1H-Imidazole 6.137 7.090 -0.953
C6H15N triethylamine 12.431 13.380 -0.949
SO2 Sulfur dioxide 2.941 3.882 -0.941
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.940 9.879 -0.940
CH3CH(NH2)CH3 2-Propanamine 6.833 7.769 -0.936
C4H4S Thiophene 8.075 9.010 -0.935
NO2 Nitrogen dioxide 1.978 2.910 -0.933
NH2CH2CH2CH3 1-Propanamine 6.788 7.700 -0.912
CH3CH2COOH Propanoic Acid 6.055 6.960 -0.905
C3H5Cl 1-Propene, 3-chloro- 6.503 7.400 -0.898
N2H4 Hydrazine 2.563 3.460 -0.897
C6H10O cyclohexanone 10.165 11.061 -0.896
C6H12 hex-1-ene 10.760 11.650 -0.890
C5H8O Cyclopentanone 8.363 9.250 -0.886
C5H10 2-Pentene, (E)- 8.955 9.839 -0.884
C6H10 1-Hexyne 10.019 10.900 -0.882
C4H4O2 2-Oxetanone, 4-methylene- 7.120 8.000 -0.881
CH3CCCH3 2-Butyne 6.602 7.480 -0.879
SF6 Sulfur Hexafluoride 3.615 4.490 -0.875
C6H5CH3 toluene 10.989 11.861 -0.872
C2N2 Cyanogen 4.144 5.015 -0.870
C2H6O2 1,2-Ethanediol 4.843 5.710 -0.867
Si2H6 disilane 8.543 9.410 -0.866
C5H10O 3-Pentanone 9.065 9.930 -0.865
CH3SOCH3 Dimethyl sulfoxide 7.104 7.969 -0.865
C3H7NO dimethylformamide 6.945 7.809 -0.864
C3H7NO dimethylformamide 6.946 7.809 -0.864
C3H8O2 Methane, dimethoxy- 6.837 7.700 -0.863
C6H12 Cyclohexane 10.139 11.000 -0.861
CH2CHCHO Acrolein 5.519 6.379 -0.860
C4H6O2 2,3-Butanedione 7.350 8.201 -0.851
C4H6O2 2,3-Butanedione 7.350 8.201 -0.850
C4H6O2 2,3-Butanedione 7.351 8.201 -0.850
CH3COCH2CH3 2-Butanone 7.351 8.190 -0.840
CH3COCH2CH3 2-Butanone 7.352 8.190 -0.838
C2H4 Ethylene 3.351 4.188 -0.837
CH2CHCH2CH2CH3 1-pentene 8.813 9.650 -0.836
CH3NO2 Methane, nitro- 3.964 4.800 -0.836
NF3 Nitrogen trifluoride 1.977 2.810 -0.833
N2O Nitrous oxide 2.168 2.998 -0.830
C4H2 Diacetylene 5.986 6.811 -0.824
CF4 Carbon tetrafluoride 2.006 2.824 -0.819
CHOCHCHCH3 2-Butenal 7.684 8.500 -0.816
CH3COOH Acetic acid 4.341 5.149 -0.808
SiF4 Silicon tetrafluoride 2.511 3.319 -0.808
C5H10 Cyclopentane 8.362 9.170 -0.808
CH3CH2NH2 Ethylamine 5.063 5.870 -0.806
C6H5NO2 Nitrobenzene 11.456 12.259 -0.803
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.089 7.880 -0.792
C3H8O3 1,2,3-Propanetriol 7.072 7.860 -0.788
C5H10O 2-Pentanone 9.145 9.930 -0.785
C5H10O 2-Pentanone 9.145 9.930 -0.785
CHF3 Methane, trifluoro- 2.022 2.801 -0.779
CHOCH2CH2CH3 Butanal 7.403 8.180 -0.777
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.282 8.049 -0.767
C5H12O Propane, 1-ethoxy- 9.914 10.680 -0.765
CHONH2 formamide 3.322 4.080 -0.758
CHONH2 formamide 3.322 4.080 -0.758
SiH4 Silane 4.035 4.777 -0.742
CH3CF3 Ethane, 1,1,1-trifluoro- 3.659 4.400 -0.741
CH2F2 Methane, difluoro- 2.020 2.761 -0.740
CH3OCH3 Dimethyl ether 4.421 5.160 -0.739
C5H11N Piperidine 9.583 10.320 -0.736
CH2CHCH3 Propene 5.255 5.990 -0.734
C2H5CN ethyl cyanide 5.507 6.240 -0.733
C2H4O Ethylene oxide 3.699 4.431 -0.732
GeF4 Germanium tetrafluoride 3.319 4.050 -0.731
C3H6 Cyclopropane 4.909 5.640 -0.731
SeF6 Selenium hexafluoride 4.594 5.320 -0.726
CH3CH2OH Ethanol 4.387 5.112 -0.726
CH2CHCH2CH3 1-Butene 7.106 7.830 -0.724
CH3CH2CHO Propanal 5.630 6.350 -0.720
CH2CHCH2CH2CH3 1-pentene 8.931 9.650 -0.719
CH3OCHO methyl formate 4.331 5.050 -0.719
CH3COOCH3 methyl acetate 6.102 6.811 -0.709
C5H12 Pentane 9.176 9.879 -0.703
CH3CH2CH2CH3 Butane 7.330 8.020 -0.690
PF5 Phosphorus pentafluoride 2.963 3.650 -0.687
CH3CONH2 Acetamide 4.986 5.670 -0.684
C4H10O 1-Butanol 7.898 8.570 -0.671
HCOOH Formic acid 2.652 3.319 -0.668
C4H10O 1-Butanol 7.905 8.570 -0.664
O2 Oxygen diatomic 0.900 1.562 -0.662
O2 Oxygen diatomic 0.900 1.562 -0.662
HCN Hydrogen cyanide 1.931 2.593 -0.662
C4H8O2 Ethyl acetate 7.962 8.620 -0.658
C4H8O2 Ethyl acetate 7.965 8.620 -0.655
C5H11N Piperidine 9.665 10.320 -0.655
H2CO Formaldehyde 2.120 2.770 -0.650
C4H10O 2-Butanol, (.+/-.)- 7.921 8.570 -0.648
C6H14 Hexane 10.983 11.630 -0.646
NH3 Ammonia 1.456 2.103 -0.646
C3H6O3 1,3,5-Trioxane 6.379 7.020 -0.641
CH3CHCHCH3 2-Butene, (E)- 7.246 7.880 -0.634
C3H7OC3H7 di-n-propyl ether 11.586 12.219 -0.633
CH2CCH2 allene 5.060 5.690 -0.630
CH3OH Methyl alcohol 2.583 3.210 -0.627
CH3CH2CH2CH3 Butane 7.394 8.020 -0.626
BF3 Borane, trifluoro- 1.796 2.420 -0.624
C4H5N (E)-2-Butenenitrile 7.583 8.201 -0.618
C8H18 Octane 14.627 15.239 -0.613
CH3COCH3 Acetone 5.659 6.270 -0.611
CH3COCH3 Acetone 5.659 6.270 -0.611
PH3 Phosphine 3.628 4.237 -0.608
CH3CH(CH3)CH3 Isobutane 7.405 8.009 -0.605
C4H10O Ethoxy ethane 8.125 8.730 -0.604
H2O Water 0.900 1.501 -0.602
C3H7ONO Propyl nitrite 7.902 8.500 -0.598
C4H8O2 1,4-Dioxane 7.833 8.430 -0.597
CO2 Carbon dioxide 1.918 2.507 -0.589
O2 Oxygen diatomic 0.980 1.562 -0.582
C7H16 heptane 12.795 13.371 -0.576
NO Nitric oxide 1.127 1.698 -0.571
CH3NH2 methyl amine 3.184 3.754 -0.569
C5H9N Propanenitrile, 2,2-dimethyl- 9.044 9.591 -0.547
CH3CN Acetonitrile 3.738 4.280 -0.542
C3H7OH 1-Propanol 6.128 6.670 -0.542
C3H7OC3H7 di-n-propyl ether 11.709 12.219 -0.511
CH3F Methyl fluoride 2.034 2.540 -0.506
F2 Fluorine diatomic 0.656 1.160 -0.504
C2H5SC2H5 Diethyl sulfide 10.056 10.549 -0.493
C3H7ONO Propyl nitrite 8.008 8.500 -0.491
CH3CHOHCH3 Isopropyl alcohol 6.196 6.670 -0.474
C6H5CN phenyl cyanide 11.514 11.981 -0.466
FCN Cyanogen fluoride 2.085 2.550 -0.465
C2H6 Ethane 3.770 4.226 -0.456
CO Carbon monoxide 1.541 1.953 -0.412
CH3NHCH3 Dimethylamine 5.037 5.447 -0.410
N2 Nitrogen diatomic 1.303 1.710 -0.407
C2H6 Ethane 3.843 4.226 -0.383
HF Hydrogen fluoride 0.418 0.800 -0.382
CH4 Methane 2.079 2.448 -0.369
HD Deuterium hydride 0.451 0.791 -0.340
H2 Hydrogen diatomic 0.451 0.787 -0.336
D2 Deuterium diatomic 0.451 0.783 -0.332
C3H2N2 Malononitrile 5.459 5.790 -0.331
CH3CHO Acetaldehyde 3.968 4.278 -0.310
C3H8 Propane 5.621 5.921 -0.300
C6F6 hexafluorobenzene 9.338 9.580 -0.242
CO Carbon monoxide 1.734 1.953 -0.219
CH3COCH3 Acetone 6.074 6.270 -0.195
N(CH3)3 Trimethylamine 6.923 7.076 -0.152
H2+ Hydrogen cation 0.332 0.469 -0.137
C12H10 biphenyl 19.672 19.640 0.031
C5H8 Spiropentane 8.094 8.049 0.044
C5H12 Butane, 2-methyl- 9.120 8.770 0.350
C24H12 Coronene 43.002 42.499 0.502
B3N3H6 borazine 8.567 8.000 0.567
C10H8 Azulene 17.528 15.520 2.008
C10H8 Azulene 17.529 15.520 2.009
CaO Calcium monoxide 7.420 2.841 4.579
MgO magnesium oxide 7.295 1.750 5.545