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Comparison of polarizabilities for B97D3/3-21G

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.228    
C16H10 Pyrene 24.398 29.720 -5.322
CH3CHClCH2CH3 Butane, 2-chloro- 7.532 12.499 -4.967
CHBr3 bromoform 7.113 11.840 -4.727
C14H10 Anthracene 22.084 26.700 -4.616
CSe2 Carbon diselenide 7.033 11.269 -4.237
TiCl4 Titanium tetrachloride 10.885 15.001 -4.115
C14H10 Phenanthrene 20.857 24.779 -3.923
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.641 11.301 -3.659
(CH3)3CC(CH3)3 tetramethylbutane 12.008 15.610 -3.602
(CH3)3CC(CH3)3 tetramethylbutane 12.031 15.610 -3.579
PBr3 Phosphorus tribromide 10.811 14.380 -3.569
HI Hydrogen iodide 1.923 5.453 -3.530
C10H8 naphthalene 13.954 17.400 -3.445
CH3I methyl iodide 3.938 7.325 -3.387
Br2 Bromine diatomic 3.103 6.431 -3.328
BCl3 Borane, trichloro- 5.481 8.700 -3.219
C5H12O 1-Pentanol 8.386 11.581 -3.195
CH2CHCHCH2 1,3-Butadiene 5.740 8.881 -3.141
CS2 Carbon disulfide 5.689 8.749 -3.060
GeCl4 Germanium Tetrachloride 9.484 12.490 -3.007
CH2ClCHCl2 1,1,2-trichloroethane 7.294 10.260 -2.967
C6H5CHCH2 Styrene 11.446 14.409 -2.963
C6H5CHO benzaldehyde 9.845 12.800 -2.955
C6H5OCH3 Anisole 10.172 13.100 -2.927
C6H4Cl2 1,3-dichlorobenzene 10.861 13.729 -2.869
C6H15N triethylamine 10.543 13.380 -2.837
CHClCCl2 Trichloroethylene 6.977 9.751 -2.774
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.267 8.030 -2.763
CH3CCl3 Ethane, 1,1,1-trichloro- 7.363 10.120 -2.756
CCl3CHO trichloroacetaldehyde 7.758 10.500 -2.742
C5H11Cl Pentane, 1-chloro- 9.276 12.000 -2.724
C6H5Cl chlorobenzene 9.151 11.861 -2.709
CH2CHCHCH2 1,3-Butadiene 6.172 8.881 -2.708
C6H5NH2 aniline 8.910 11.581 -2.670
BrCN Cyanogen bromide 3.157 5.824 -2.666
C12H10 biphenyl 16.976 19.640 -2.664
CCl4 Carbon tetrachloride 7.355 10.002 -2.648
C8H18 Octane 12.617 15.239 -2.623
C6H5OH phenol 8.293 10.909 -2.616
CH3Br methyl bromide 3.035 5.610 -2.575
C6H5F Fluorobenzene 7.626 10.200 -2.574
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.600 8.150 -2.550
CH2Cl2 Methylene chloride 4.112 6.659 -2.548
C5H12 Propane, 2,2-dimethyl- 7.709 10.240 -2.530
C6H4O2 parabenzoquinone 8.724 11.229 -2.506
C5H5N Pyridine 6.997 9.493 -2.496
SiCl4 Silane, tetrachloro- 8.789 11.269 -2.481
C6H5CH3 toluene 9.380 11.861 -2.481
C4H4N2O2 Uracil 7.623 10.090 -2.467
CF3Br Bromotrifluoromethane 3.185 5.650 -2.465
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.541 8.000 -2.460
HBr hydrogen bromide 1.163 3.616 -2.453
C6H12 hex-1-ene 9.198 11.650 -2.452
CHCl3 Chloroform 5.685 8.129 -2.444
H2Se Hydrogen selenide 2.351 4.770 -2.419
CH2CCl2 Ethene, 1,1-dichloro- 5.437 7.830 -2.393
C6H6 Benzene 7.574 9.959 -2.385
C6H10 1-Hexyne 8.530 10.900 -2.370
CFCl3 Trichloromonofluoromethane 5.882 8.249 -2.367
C4H5N Pyrrole 5.575 7.940 -2.364
C7H16 heptane 11.018 13.371 -2.353
CH3CHCl2 Ethane, 1,1-dichloro- 5.810 8.161 -2.351
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.548 9.879 -2.331
CHFCl2 fluorodichloromethane 4.321 6.611 -2.290
C6H5NO2 Nitrobenzene 9.997 12.259 -2.262
C6H10O cyclohexanone 8.841 11.061 -2.220
C6H14 Hexane 9.436 11.630 -2.194
CCl2O Phosgene 4.602 6.790 -2.188
C5H10 2-Pentene, (E)- 7.657 9.839 -2.183
CH3CH2Cl Ethyl chloride 4.412 6.590 -2.178
CH2CHCH2CH2CH3 1-pentene 7.473 9.650 -2.177
C3H7OC3H7 di-n-propyl ether 10.044 12.219 -2.175
C5H10O 3-Pentanone 7.760 9.930 -2.170
Cl2 Chlorine diatomic 2.450 4.610 -2.160
C4H4O Furan 5.085 7.230 -2.144
C5H10O 2-Pentanone 7.815 9.930 -2.115
C5H10O 2-Pentanone 7.815 9.930 -2.114
CH3SCH3 Dimethyl sulfide 5.440 7.550 -2.110
C2H8N2 Ethylenediamine 5.091 7.200 -2.109
PCl3 Phosphorus trichloride 8.530 10.634 -2.103
C6H5CN phenyl cyanide 9.889 11.981 -2.092
C5H12O Propane, 1-ethoxy- 8.605 10.680 -2.074
CH3CH2SH ethanethiol 5.324 7.380 -2.055
CH2CHCH2CH2CH3 1-pentene 7.599 9.650 -2.051
C4H4S Thiophene 6.970 9.010 -2.039
CH3CH2SH ethanethiol 5.341 7.380 -2.039
C5H11N Piperidine 8.283 10.320 -2.037
C3H7OC3H7 di-n-propyl ether 10.183 12.219 -2.036
C2H4S Thiirane 4.878 6.910 -2.032
CH3CH(NH2)CH3 2-Propanamine 5.740 7.769 -2.029
C5H12 Pentane 7.860 9.879 -2.020
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.985 8.000 -2.015
CF2Cl2 difluorodichloromethane 4.356 6.370 -2.015
C5H8O Cyclopentanone 7.264 9.250 -1.986
NH2CH2CH2CH3 1-Propanamine 5.718 7.700 -1.981
C5H11N Piperidine 8.354 10.320 -1.966
C4H6O2 2,3-Butanedione 6.246 8.201 -1.954
C4H6O2 2,3-Butanedione 6.247 8.201 -1.954
C4H6O2 2,3-Butanedione 6.247 8.201 -1.954
C5H10 Cyclopentane 7.231 9.170 -1.939
C4H10O Methyl propyl ether 6.923 8.860 -1.937
C4H2 Diacetylene 4.874 6.811 -1.937
C3H8O2 Methane, dimethoxy- 5.765 7.700 -1.934
CH3COCH2CH3 2-Butanone 6.257 8.190 -1.933
CH3COCH2CH3 2-Butanone 6.258 8.190 -1.932
CHOCHCHCH3 2-Butenal 6.570 8.500 -1.930
Si2H6 disilane 7.495 9.410 -1.915
C3H5Cl 1-Propene, 3-chloro- 5.501 7.400 -1.899
C3H7NO dimethylformamide 5.925 7.809 -1.884
C3H7NO dimethylformamide 5.925 7.809 -1.884
CHOCH2CH2CH3 Butanal 6.300 8.180 -1.880
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.001 7.880 -1.879
C5H9N Propanenitrile, 2,2-dimethyl- 7.718 9.591 -1.872
CH3CCH propyne 3.703 5.550 -1.847
OCS Carbonyl sulfide 3.246 5.090 -1.844
CH2CHCH2CH3 1-Butene 6.001 7.830 -1.829
CH3CCCH3 2-Butyne 5.655 7.480 -1.825
C4H10O 2-Butanol, (.+/-.)- 6.746 8.570 -1.823
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.230 8.049 -1.819
CH3CH2COOH Propanoic Acid 5.149 6.960 -1.811
CF3Cl Methane, chlorotrifluoro- 2.873 4.650 -1.777
CH3CH2CH2CH3 Butane 6.254 8.020 -1.766
C4H10O 1-Butanol 6.805 8.570 -1.764
CH2CHCHO Acrolein 4.624 6.379 -1.755
C4H10O 1-Butanol 6.820 8.570 -1.750
CH3CH(CH3)CH3 Isobutane 6.260 8.009 -1.749
C3H8O3 1,2,3-Propanetriol 6.110 7.860 -1.749
C4H4O2 2-Oxetanone, 4-methylene- 6.255 8.000 -1.746
PF3 Phosphorus trifluoride 2.678 4.414 -1.736
C2H5SC2H5 Diethyl sulfide 8.816 10.549 -1.733
CH3CH2CH2CH3 Butane 6.307 8.020 -1.713
C4H5N (E)-2-Butenenitrile 6.491 8.201 -1.710
CH3CHCHCH3 2-Butene, (E)- 6.172 7.880 -1.709
C3H8O2 Methane, dimethoxy- 6.004 7.700 -1.696
C4H8O2 Ethyl acetate 6.925 8.620 -1.695
C4H10O Ethoxy ethane 7.040 8.730 -1.690
H2S Hydrogen sulfide 1.947 3.631 -1.683
C4H8O2 Ethyl acetate 6.942 8.620 -1.678
CH2CO Ketene 2.725 4.400 -1.675
CH3Cl Methyl chloride 2.748 4.416 -1.668
CH3CH2NH2 Ethylamine 4.210 5.870 -1.660
C4H8O Furan, tetrahydro- 6.280 7.880 -1.600
CH3CONH2 Acetamide 4.071 5.670 -1.599
CH2FCl fluorochloromethane 2.911 4.509 -1.598
SeF6 Selenium hexafluoride 3.729 5.320 -1.591
CH3CH2CHO Propanal 4.761 6.350 -1.588
C2H2 Acetylene 1.901 3.487 -1.586
CH2CHCH3 Propene 4.409 5.990 -1.581
HCl Hydrogen chloride 0.938 2.515 -1.576
C3H7ONO Propyl nitrite 6.944 8.500 -1.556
C4H8O2 1,4-Dioxane 6.895 8.430 -1.535
HCOOC2H5 Ethyl formate 5.346 6.880 -1.534
C2N2 Cyanogen 3.482 5.015 -1.532
C2H5CN ethyl cyanide 4.710 6.240 -1.530
CH3COOCH3 methyl acetate 5.285 6.811 -1.525
C2H6O2 1,2-Ethanediol 4.196 5.710 -1.514
CH3COCH3 Acetone 4.776 6.270 -1.494
CH3COCH3 Acetone 4.776 6.270 -1.493
CH3COOH Acetic acid 3.661 5.149 -1.488
CHF2Cl difluorochloromethane 2.954 4.440 -1.485
GeF4 Germanium tetrafluoride 2.569 4.050 -1.481
CH2CCH2 allene 4.220 5.690 -1.470
C3H6 Cyclopropane 4.179 5.640 -1.461
CHONH2 formamide 2.627 4.080 -1.452
CHONH2 formamide 2.628 4.080 -1.451
C2H4 Ethylene 2.738 4.188 -1.449
C3H6O3 1,3,5-Trioxane 5.590 7.020 -1.430
CH3SOCH3 Dimethyl sulfoxide 6.544 7.969 -1.426
N2H4 Hydrazine 2.036 3.460 -1.424
O3 Ozone 1.665 3.079 -1.414
SiH4 Silane 3.365 4.777 -1.413
CH3CHOHCH3 Isopropyl alcohol 5.263 6.670 -1.407
C3H7OH 1-Propanol 5.272 6.670 -1.397
CH3NO2 Methane, nitro- 3.409 4.800 -1.391
C3H7ONO Propyl nitrite 7.135 8.500 -1.365
CH3OCH3 Dimethyl ether 3.804 5.160 -1.356
CH3CF3 Ethane, 1,1,1-trifluoro- 3.048 4.400 -1.352
CH3CH2OH Ethanol 3.765 5.112 -1.348
CH3OCHO methyl formate 3.713 5.050 -1.337
C2H6O2S Dimethyl sulfone 7.072 8.401 -1.328
CF4 Carbon tetrafluoride 1.554 2.824 -1.270
NO2 Nitrogen dioxide 1.641 2.910 -1.270
N(CH3)3 Trimethylamine 5.832 7.076 -1.244
N2O Nitrous oxide 1.780 2.998 -1.218
CH3COCH3 Acetone 5.055 6.270 -1.214
C2H4O Ethylene oxide 3.235 4.431 -1.195
SO2 Sulfur dioxide 2.698 3.882 -1.184
PH3 Phosphine 3.054 4.237 -1.182
CH3NHCH3 Dimethylamine 4.266 5.447 -1.181
CHF3 Methane, trifluoro- 1.629 2.801 -1.172
HCOOH Formic acid 2.163 3.319 -1.156
C3H8 Propane 4.772 5.921 -1.150
C3H2N2 Malononitrile 4.649 5.790 -1.140
C5H8 Spiropentane 6.924 8.049 -1.125
CH3CN Acetonitrile 3.161 4.280 -1.118
CH3NH2 methyl amine 2.648 3.754 -1.105
NH3 Ammonia 1.008 2.103 -1.094
SiF4 Silicon tetrafluoride 2.236 3.319 -1.084
CH2F2 Methane, difluoro- 1.699 2.761 -1.062
HCN Hydrogen cyanide 1.547 2.593 -1.046
C2H6 Ethane 3.194 4.226 -1.032
H2CO Formaldehyde 1.757 2.770 -1.013
C5H12 Butane, 2-methyl- 7.762 8.770 -1.008
CH3OH Methyl alcohol 2.208 3.210 -1.002
NF3 Nitrogen trifluoride 1.808 2.810 -1.001
BF3 Borane, trifluoro- 1.421 2.420 -0.999
C2H6 Ethane 3.259 4.226 -0.967
CH3CHO Acetaldehyde 3.316 4.278 -0.962
CO2 Carbon dioxide 1.576 2.507 -0.931
PF5 Phosphorus pentafluoride 2.727 3.650 -0.923
SF6 Sulfur Hexafluoride 3.598 4.490 -0.892
H2O Water 0.639 1.501 -0.862
FCN Cyanogen fluoride 1.724 2.550 -0.826
NO Nitric oxide 0.895 1.698 -0.803
CH3F Methyl fluoride 1.742 2.540 -0.798
O2 Oxygen diatomic 0.799 1.562 -0.762
CH4 Methane 1.735 2.448 -0.713
F2 Fluorine diatomic 0.476 1.160 -0.685
CO Carbon monoxide 1.269 1.953 -0.684
N2 Nitrogen diatomic 1.038 1.710 -0.672
HF Hydrogen fluoride 0.260 0.800 -0.540
CO Carbon monoxide 1.529 1.953 -0.424
C10H8 Azulene 15.296 15.520 -0.224
C10H8 Azulene 15.296 15.520 -0.224
MgO magnesium oxide 7.261 1.750 5.511
CaO Calcium monoxide 13.248 2.841 10.407