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Comparison of polarizabilities for M06-2X/6-31G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.978    
Li Lithium atom 18.725 24.330 -5.605
C16H10 Pyrene 24.473 29.720 -5.247
CH3CHClCH2CH3 Butane, 2-chloro- 7.811 12.499 -4.688
C24H12 Coronene 37.917 42.499 -4.583
C14H10 Anthracene 22.175 26.700 -4.525
C6H5Br bromobenzene 10.634 14.700 -4.066
TiCl4 Titanium tetrachloride 11.144 15.001 -3.857
CH2ClCH2CH3 Propane, 1-chloro- 6.257 10.000 -3.743
PBr3 Phosphorus tribromide 10.720 14.380 -3.660
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.850 11.301 -3.450
C2F6 hexafluoroethane 3.445 6.819 -3.375
(CH3)3CC(CH3)3 tetramethylbutane 12.404 15.610 -3.205
CHBr3 bromoform 8.687 11.840 -3.153
GeCl4 Germanium Tetrachloride 9.402 12.490 -3.088
PCl3 Phosphorus trichloride 7.550 10.634 -3.084
C10H8 naphthalene 14.338 17.400 -3.062
CSe2 Carbon diselenide 8.217 11.269 -3.053
C5H12O 1-Pentanol 8.551 11.581 -3.029
C10H22 Decane 16.108 19.100 -2.992
CH2CHCHCH2 1,3-Butadiene 5.955 8.881 -2.926
SiCl4 Silane, tetrachloro- 8.357 11.269 -2.912
AsCl3 Arsenous trichloride 8.495 11.370 -2.875
C9H20 Nonane 14.534 17.370 -2.836
CH2ClCHCl2 1,1,2-trichloroethane 7.449 10.260 -2.811
CCl3CHO trichloroacetaldehyde 7.718 10.500 -2.782
BCl3 Borane, trichloro- 5.942 8.700 -2.758
C6H5CHCH2 Styrene 11.675 14.409 -2.734
C6H15N triethylamine 10.708 13.380 -2.671
C6H5OCH3 Anisole 10.448 13.100 -2.652
CCl4 Carbon tetrachloride 7.354 10.002 -2.649
C6H5CHO benzaldehyde 10.184 12.800 -2.616
CH3CCl3 Ethane, 1,1,1-trichloro- 7.532 10.120 -2.588
C5H11Cl Pentane, 1-chloro- 9.455 12.000 -2.545
CH2CHCHCH2 1,3-Butadiene 6.381 8.881 -2.500
CH2Br2 dibromomethane 6.241 8.680 -2.439
CH3CHBrCH3 i-propyl bromide 7.180 9.600 -2.420
CS2 Carbon disulfide 6.351 8.749 -2.397
HCCCl Chloroacetylene 3.703 6.070 -2.367
C8H18 Octane 12.879 15.239 -2.361
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.060 8.401 -2.341
CHClCCl2 Trichloroethylene 7.430 9.751 -2.320
C2H3Br vinyl bromide 5.274 7.590 -2.316
C6H4Cl2 1,3-dichlorobenzene 11.417 13.729 -2.313
CHCl3 Chloroform 5.846 8.129 -2.283
C12H10 biphenyl 17.361 19.640 -2.279
CH2Cl2 Methylene chloride 4.381 6.659 -2.279
C6H5OH phenol 8.644 10.909 -2.266
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.767 8.030 -2.263
CFCl3 Trichloromonofluoromethane 5.987 8.249 -2.262
C6H5NH2 aniline 9.336 11.581 -2.245
C5H12 Propane, 2,2-dimethyl- 8.034 10.240 -2.205
C6H5Cl chlorobenzene 9.658 11.861 -2.203
C6H12 hex-1-ene 9.467 11.650 -2.183
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.975 8.150 -2.176
C6H5F Fluorobenzene 8.047 10.200 -2.153
BeH2 beryllium dihydride 2.196 4.340 -2.144
C6H4O2 parabenzoquinone 9.087 11.229 -2.143
Si2H6 disilane 7.286 9.410 -2.124
C6H10 1-Hexyne 8.781 10.900 -2.120
C5H5N Pyridine 7.391 9.493 -2.103
CH3CHCl2 Ethane, 1,1-dichloro- 6.058 8.161 -2.103
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.904 8.000 -2.096
C6H12 Cyclohexane 8.906 11.000 -2.094
C6H5CH3 toluene 9.771 11.861 -2.090
CHFCl2 fluorodichloromethane 4.521 6.611 -2.089
C7H16 heptane 11.301 13.371 -2.070
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.821 9.879 -2.058
CH2CHCl Ethene, chloro- 4.368 6.410 -2.042
C3H7OC3H7 di-n-propyl ether 10.190 12.219 -2.029
C2H6O2S Dimethyl sulfone 6.374 8.401 -2.027
C5H12O Propane, 1-ethoxy- 8.663 10.680 -2.017
CCl2O Phosgene 4.777 6.790 -2.013
C6H5NO2 Nitrobenzene 10.248 12.259 -2.011
CH2CCl2 Ethene, 1,1-dichloro- 5.819 7.830 -2.011
C6H10O cyclohexanone 9.079 11.061 -1.981
C6H6 Benzene 7.985 9.959 -1.974
C4H5N Pyrrole 5.972 7.940 -1.968
C6H14 Hexane 9.666 11.630 -1.963
C6H12 Cyclohexane 9.037 11.000 -1.963
C5H10 2-Pentene, (E)- 7.890 9.839 -1.950
CH3CH2Cl Ethyl chloride 4.653 6.590 -1.936
C3H7OC3H7 di-n-propyl ether 10.291 12.219 -1.928
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.087 8.000 -1.914
C5H10O 3-Pentanone 8.029 9.930 -1.901
CH2CHCH2CH2CH3 1-pentene 7.751 9.650 -1.899
CH3SCH3 Dimethyl sulfide 5.656 7.550 -1.894
Cl2 Chlorine diatomic 2.734 4.610 -1.876
C5H10O 2-Pentanone 8.057 9.930 -1.873
CH3CH2CH2Br n-propyl bromide 7.199 9.070 -1.871
CH3CH2CH2CN Butanenitrile 6.534 8.400 -1.866
C2H8N2 Ethylenediamine 5.359 7.200 -1.841
CHCCH2CH3 1-Butyne 5.570 7.410 -1.840
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.667 6.499 -1.832
C5H11N Piperidine 8.488 10.320 -1.831
CH3CH(NH2)CH3 2-Propanamine 5.940 7.769 -1.829
C2H4S Thiirane 5.082 6.910 -1.827
CH2CHCH2CH2CH3 1-pentene 7.827 9.650 -1.823
BrCN Cyanogen bromide 4.010 5.824 -1.814
CH3CH2SH ethanethiol 5.569 7.380 -1.811
C4H4O Furan 5.423 7.230 -1.807
C3H4N2 1H-Pyrazole 5.426 7.230 -1.804
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.697 6.499 -1.802
Br2 Bromine diatomic 4.632 6.431 -1.799
CF2Cl2 difluorodichloromethane 4.576 6.370 -1.794
C5H11N Piperidine 8.535 10.320 -1.784
CH3CH2SH ethanethiol 5.596 7.380 -1.783
C5H12 Pentane 8.100 9.879 -1.779
NH2CH2CH2CH3 1-Propanamine 5.932 7.700 -1.767
C5H8O Cyclopentanone 7.486 9.250 -1.764
CH2ClCH2OH 2-Chloroethanol 5.118 6.880 -1.762
P Phosphorus atom 1.869 3.630 -1.761
CHOCHCHCH3 2-Butenal 6.754 8.500 -1.746
CH3SOCH3 Dimethyl sulfoxide 6.236 7.969 -1.733
C5H10 Cyclopentane 7.439 9.170 -1.731
C2H5Br Ethyl bromide 5.559 7.280 -1.721
CH3Br methyl bromide 3.898 5.610 -1.712
CH3COCH2CH3 2-Butanone 6.490 8.190 -1.700
C4H6O2 2,3-Butanedione 6.501 8.201 -1.699
H2Se Hydrogen selenide 3.075 4.770 -1.695
C3H4N2 1H-Imidazole 5.395 7.090 -1.695
C4H2 Diacetylene 5.147 6.811 -1.664
C3H8O2 Methane, dimethoxy- 6.038 7.700 -1.662
CHOCH2CH2CH3 Butanal 6.526 8.180 -1.654
C4H4S Thiophene 7.360 9.010 -1.650
CH3CCCH3 2-Butyne 5.838 7.480 -1.643
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.239 7.880 -1.641
C4H10O 2-Butanol, (.+/-.)- 6.930 8.570 -1.640
C3H8O3 1,2,3-Propanetriol 6.235 7.860 -1.625
C3H7NO dimethylformamide 6.186 7.809 -1.623
C4H4O2 2-Oxetanone, 4-methylene- 6.382 8.000 -1.619
CH3CCH propyne 3.938 5.550 -1.612
C4H10O Ethoxy ethane 7.120 8.730 -1.610
C3H7ONO Propyl nitrite 6.892 8.500 -1.608
CH2CHCH2CH3 1-Butene 6.234 7.830 -1.596
CH3CH2COOH Propanoic Acid 5.368 6.960 -1.592
C4H8O2 Ethyl acetate 7.031 8.620 -1.589
C4H10O 1-Butanol 6.987 8.570 -1.583
C5H9N Propanenitrile, 2,2-dimethyl- 8.024 9.591 -1.566
CF3Br Bromotrifluoromethane 4.087 5.650 -1.564
CH3CH2CH2CH3 Butane 6.467 8.020 -1.553
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.498 8.049 -1.551
C2H5SC2H5 Diethyl sulfide 9.014 10.549 -1.535
CH3CH(CH3)CH3 Isobutane 6.477 8.009 -1.533
PF3 Phosphorus trifluoride 2.888 4.414 -1.526
C4H8O2 1,4-Dioxane 6.918 8.430 -1.512
CH2CHCHO Acrolein 4.869 6.379 -1.511
CH3CHCHCH3 2-Butene, (E)- 6.371 7.880 -1.510
C4H5N (E)-2-Butenenitrile 6.692 8.201 -1.508
SiH4 Silane 3.277 4.777 -1.500
SeF6 Selenium hexafluoride 3.836 5.320 -1.484
CH3CH2NH2 Ethylamine 4.396 5.870 -1.474
CF3Cl Methane, chlorotrifluoro- 3.213 4.650 -1.437
H2S Hydrogen sulfide 2.197 3.631 -1.434
HBr hydrogen bromide 2.195 3.616 -1.421
CH3Cl Methyl chloride 3.003 4.416 -1.413
OCS Carbonyl sulfide 3.687 5.090 -1.403
C2H6O2 1,2-Ethanediol 4.310 5.710 -1.400
CH3COOCH3 methyl acetate 5.416 6.811 -1.394
CH2CO Ketene 3.013 4.400 -1.387
CH2FCl fluorochloromethane 3.134 4.509 -1.375
CH3CH2CHO Propanal 4.976 6.350 -1.374
CH2CHCH3 Propene 4.629 5.990 -1.360
C2H2 Acetylene 2.156 3.487 -1.331
CH3CONH2 Acetamide 4.351 5.670 -1.319
C3H6O3 1,3,5-Trioxane 5.710 7.020 -1.309
CH3COOH Acetic acid 3.860 5.149 -1.290
CH3COCH3 Acetone 4.982 6.270 -1.288
C2N2 Cyanogen 3.731 5.015 -1.284
C3H6 Cyclopropane 4.379 5.640 -1.261
CH3CHOHCH3 Isopropyl alcohol 5.410 6.670 -1.260
C3H7OH 1-Propanol 5.413 6.670 -1.256
CH3OCH3 Dimethyl ether 3.908 5.160 -1.252
C2H4 Ethylene 2.936 4.188 -1.251
CHF2Cl difluorochloromethane 3.201 4.440 -1.239
N2H4 Hydrazine 2.221 3.460 -1.239
HCl Hydrogen chloride 1.285 2.515 -1.230
CH2CCH2 allene 4.461 5.690 -1.229
CH3CH2OH Ethanol 3.886 5.112 -1.227
PH3 Phosphine 3.036 4.237 -1.201
CHONH2 formamide 2.882 4.080 -1.198
CHONH2 formamide 2.885 4.080 -1.195
CH3OCHO methyl formate 3.884 5.050 -1.166
CH3NO2 Methane, nitro- 3.665 4.800 -1.135
O3 Ozone 1.954 3.079 -1.125
SF6 Sulfur Hexafluoride 3.379 4.490 -1.111
N(CH3)3 Trimethylamine 5.995 7.076 -1.080
CH3COCH3 Acetone 5.199 6.270 -1.070
C2H4O Ethylene oxide 3.361 4.431 -1.070
SO2 Sulfur dioxide 2.813 3.882 -1.069
Ar Argon atom 0.615 1.664 -1.049
B Boron atom 1.999 3.030 -1.031
CH3CF3 Ethane, 1,1,1-trifluoro- 3.378 4.400 -1.022
CH3NHCH3 Dimethylamine 4.427 5.447 -1.020
C6F6 hexafluorobenzene 8.592 9.580 -0.988
C3H8 Propane 4.957 5.921 -0.964
HCOOH Formic acid 2.364 3.319 -0.955
CH3NH2 methyl amine 2.807 3.754 -0.947
NO2 Nitrogen dioxide 1.971 2.910 -0.940
SiF4 Silicon tetrafluoride 2.408 3.319 -0.911
CH3CN Acetonitrile 3.368 4.280 -0.911
NF3 Nitrogen trifluoride 1.905 2.810 -0.905
CH3OH Methyl alcohol 2.307 3.210 -0.903
C2H6 Ethane 3.328 4.226 -0.898
N2O Nitrous oxide 2.101 2.998 -0.897
NH3 Ammonia 1.214 2.103 -0.889
CF4 Carbon tetrafluoride 1.960 2.824 -0.865
HCN Hydrogen cyanide 1.731 2.593 -0.862
CHF3 Methane, trifluoro- 1.944 2.801 -0.857
H2CO Formaldehyde 1.916 2.770 -0.853
C3H2N2 Malononitrile 4.949 5.790 -0.841
CH2F2 Methane, difluoro- 1.930 2.761 -0.831
C2H6 Ethane 3.396 4.226 -0.830
C5H8 Spiropentane 7.220 8.049 -0.829
PF5 Phosphorus pentafluoride 2.832 3.650 -0.818
CH3CHO Acetaldehyde 3.484 4.278 -0.794
BF3 Borane, trifluoro- 1.627 2.420 -0.793
C Carbon atom 0.969 1.760 -0.791
C5H12 Butane, 2-methyl- 8.002 8.770 -0.767
H2O Water 0.756 1.501 -0.745
Be Beryllium atom 4.884 5.600 -0.716
CO2 Carbon dioxide 1.829 2.507 -0.678
B3N3H6 borazine 7.323 8.000 -0.677
CH3F Methyl fluoride 1.887 2.540 -0.653
FCN Cyanogen fluoride 1.923 2.550 -0.627
O2 Oxygen diatomic 0.956 1.562 -0.605
CH4 Methane 1.856 2.448 -0.592
NO Nitric oxide 1.112 1.698 -0.586
CO Carbon monoxide 1.387 1.953 -0.566
N Nitrogen atom 0.560 1.100 -0.540
O2 Oxygen diatomic 1.023 1.562 -0.539
CO Carbon monoxide 1.476 1.953 -0.477
N2 Nitrogen diatomic 1.249 1.710 -0.461
O Oxygen atom 0.363 0.802 -0.439
F2 Fluorine diatomic 0.773 1.160 -0.387
HF Hydrogen fluoride 0.418 0.800 -0.382
C10H8 Azulene 15.886 15.520 0.366
MgO magnesium oxide 6.099 1.750 4.349
CaO Calcium monoxide 11.115 2.841 8.274