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

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.046    
CH3CHClCH2CH3 Butane, 2-chloro- 8.829 12.499 -3.671
TiCl4 Titanium tetrachloride 11.942 15.001 -3.059
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
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
CH2Cl2 Methylene chloride 4.643 6.659 -2.016
CH2CHCHCH2 1,3-Butadiene 6.866 8.881 -2.014
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
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
HBr hydrogen bromide 1.986 3.616 -1.629
CF2Cl2 difluorodichloromethane 4.762 6.370 -1.609
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
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
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
C4H5N Pyrrole 6.792 7.940 -1.148
C6H5Cl chlorobenzene 10.738 11.861 -1.123
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
CH3CCH propyne 4.477 5.550 -1.073
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
C6H6 Benzene 8.959 9.959 -1.000
C14H10 Phenanthrene 23.786 24.779 -0.993
C2H2 Acetylene 2.502 3.487 -0.985
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 6.787 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
CH2CHCHO Acrolein 5.519 6.379 -0.860
C4H10O Methyl propyl ether 8.009 8.860 -0.851
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
C4H8O Furan, tetrahydro- 7.151 7.880 -0.729
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
HCOOC2H5 Ethyl formate 6.178 6.880 -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
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
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