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Comparison of polarizabilities for B97D3/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 9.133    
CH3CHClCH2CH3 Butane, 2-chloro- 10.251 12.499 -2.248
C2F6 hexafluoroethane 5.120 6.819 -1.700
CH2ClCH2CH3 Propane, 1-chloro- 8.312 10.000 -1.688
CH2ClCH2CH3 Propane, 1-chloro- 8.434 10.000 -1.566
BeH2 beryllium dihydride 3.215 4.340 -1.126
CH2ClCH2CH2CH3 Butane, 1-chloro- 10.386 11.301 -0.914
CH2CHCHCH2 1,3-Butadiene 8.177 8.881 -0.704
C5H12O 1-Pentanol 10.929 11.581 -0.651
C6H5Br bromobenzene 14.081 14.700 -0.619
CS2 Carbon disulfide 8.274 8.749 -0.475
HCCCl Chloroacetylene 5.694 6.070 -0.375
CSe2 Carbon diselenide 10.895 11.269 -0.375
(CH3)3CC(CH3)3 tetramethylbutane 15.277 15.610 -0.333
(CH3)3CC(CH3)3 tetramethylbutane 15.285 15.610 -0.325
PF3 Phosphorus trifluoride 4.104 4.414 -0.310
O3 Ozone 2.813 3.079 -0.266
C5H12 Propane, 2,2-dimethyl- 10.064 10.240 -0.176
BCl3 Borane, trichloro- 8.533 8.700 -0.167
CH2CHCHCH2 1,3-Butadiene 8.718 8.881 -0.163
TiCl4 Titanium tetrachloride 14.863 15.001 -0.137
C6H12 Cyclohexane 10.865 11.000 -0.135
C2H3Br vinyl bromide 7.463 7.590 -0.127
BrCN Cyanogen bromide 5.700 5.824 -0.123
CH2CHCl Ethene, chloro- 6.306 6.410 -0.104
NO2 Nitrogen dioxide 2.816 2.910 -0.095
CH3CH2Cl Ethyl chloride 6.499 6.590 -0.090
C2H4S Thiirane 6.830 6.910 -0.079
N2O Nitrous oxide 2.931 2.998 -0.067
C3H6 Cyclopropane 5.584 5.640 -0.056
C6H12 Cyclohexane 10.966 11.000 -0.033
H2+ Hydrogen cation 0.443 0.469 -0.026
CH3CH2CH2CN Butanenitrile 8.383 8.400 -0.017
CH2CO Ketene 4.386 4.400 -0.013
F Fluorine atom 0.548 0.557 -0.009
C5H10 Cyclopentane 9.160 9.170 -0.009
O Oxygen atom 0.797 0.802 -0.005
CH2Cl2 Methylene chloride 6.658 6.659 -0.001
C2H4O Ethylene oxide 4.429 4.431 -0.001
Ar Argon atom 1.667 1.664 0.003
Ne Neon atom 0.385 0.381 0.004
HCN Hydrogen cyanide 2.597 2.593 0.004
H2CO Formaldehyde 2.775 2.770 0.005
He Helium atom 0.223 0.208 0.015
H2Se Hydrogen selenide 4.788 4.770 0.018
H2O Water 1.522 1.501 0.021
O2 Oxygen diatomic 1.585 1.562 0.023
N Nitrogen atom 1.125 1.100 0.025
CH2F2 Methane, difluoro- 2.790 2.761 0.029
Cl2 Chlorine diatomic 4.647 4.610 0.037
HD Deuterium hydride 0.831 0.791 0.040
Cl Chlorine atom 2.222 2.180 0.042
C2H4 Ethylene 4.230 4.188 0.043
H2 Hydrogen diatomic 0.831 0.787 0.043
D2 Deuterium diatomic 0.831 0.783 0.048
CH3Br methyl bromide 5.658 5.610 0.048
OCS Carbonyl sulfide 5.139 5.090 0.049
HBr hydrogen bromide 3.665 3.616 0.050
C2H6O2S Dimethyl sulfone 8.452 8.401 0.052
CO Carbon monoxide 2.007 1.953 0.054
NO Nitric oxide 1.754 1.698 0.056
CH3CHBrCH3 i-propyl bromide 9.663 9.600 0.063
HF Hydrogen fluoride 0.864 0.800 0.064
C2H2 Acetylene 3.562 3.487 0.075
SO2 Sulfur dioxide 3.961 3.882 0.079
F2 Fluorine diatomic 1.241 1.160 0.081
CH3SCH3 Dimethyl sulfide 7.638 7.550 0.088
N2 Nitrogen diatomic 1.799 1.710 0.089
H Hydrogen atom 0.758 0.667 0.091
S Sulfur atom 2.993 2.900 0.093
CH3CCH propyne 5.647 5.550 0.097
CH3CH2CH2CH3 Butane 8.122 8.020 0.102
C Carbon atom 1.864 1.760 0.104
CH3CH(NH2)CH3 2-Propanamine 7.874 7.769 0.104
BF3 Borane, trifluoro- 2.526 2.420 0.106
CO2 Carbon dioxide 2.614 2.507 0.107
C2N2 Cyanogen 5.123 5.015 0.109
CH3Cl Methyl chloride 4.525 4.416 0.109
CH3F Methyl fluoride 2.653 2.540 0.114
CH3CH2OH Ethanol 5.227 5.112 0.115
CH3OH Methyl alcohol 3.324 3.210 0.115
HCl Hydrogen chloride 2.633 2.515 0.119
SiH4 Silane 4.899 4.777 0.121
C5H8O Cyclopentanone 9.381 9.250 0.131
CHF3 Methane, trifluoro- 2.934 2.801 0.133
CH4 Methane 2.586 2.448 0.138
H2S Hydrogen sulfide 3.771 3.631 0.141
CH3CH2NH2 Ethylamine 6.011 5.870 0.141
CH3OCH3 Dimethyl ether 5.302 5.160 0.142
NH3 Ammonia 2.248 2.103 0.145
C3H8O2 Methane, dimethoxy- 7.847 7.700 0.147
NH2CH2CH2CH3 1-Propanamine 7.854 7.700 0.154
NF3 Nitrogen trifluoride 2.970 2.810 0.160
Br Bromine atom 3.214 3.050 0.164
C6H10O cyclohexanone 11.233 11.061 0.173
C2H6 Ethane 4.405 4.226 0.178
N2H4 Hydrazine 3.642 3.460 0.182
P Phosphorus atom 3.812 3.630 0.182
CCl2O Phosgene 6.973 6.790 0.183
CH3COOH Acetic acid 5.335 5.149 0.185
C2H5CN ethyl cyanide 6.434 6.240 0.194
PCl3 Phosphorus trichloride 10.828 10.634 0.194
CH3NO2 Methane, nitro- 4.994 4.800 0.194
CH3CH2COOH Propanoic Acid 7.154 6.960 0.194
CH3CH2CH2CH3 Butane 8.216 8.020 0.196
HCOOH Formic acid 3.517 3.319 0.197
CH3CH(CH3)CH3 Isobutane 8.207 8.009 0.198
CF4 Carbon tetrafluoride 3.023 2.824 0.198
C2H6 Ethane 4.425 4.226 0.199
CH3COCH2CH3 2-Butanone 8.390 8.190 0.200
CH3COCH2CH3 2-Butanone 8.390 8.190 0.200
CH3CH2CHO Propanal 6.549 6.350 0.200
CHCCH2CH3 1-Butyne 7.611 7.410 0.201
CH2FCl fluorochloromethane 4.712 4.509 0.203
C5H5N Pyridine 9.698 9.493 0.204
C5H10 2-Pentene, (E)- 10.046 9.839 0.206
Si2H6 disilane 9.625 9.410 0.215
C4H4O Furan 7.446 7.230 0.216
CHFCl2 fluorodichloromethane 6.828 6.611 0.218
CH2CHCH3 Propene 6.217 5.990 0.228
C2H6O2 1,2-Ethanediol 5.942 5.710 0.232
CH3CH2SH ethanethiol 7.612 7.380 0.233
C3H4N2 1H-Pyrazole 7.465 7.230 0.235
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.302 8.049 0.253
C5H12 Pentane 10.134 9.879 0.255
C5H10O 3-Pentanone 10.197 9.930 0.267
CH3CN Acetonitrile 4.549 4.280 0.270
CH2C(CH3)CH3 1-Propene, 2-methyl- 8.150 7.880 0.270
CHOCH2CH2CH3 Butanal 8.450 8.180 0.271
CF3Cl Methane, chlorotrifluoro- 4.922 4.650 0.272
CH3CH2SH ethanethiol 7.652 7.380 0.273
CH3CF3 Ethane, 1,1,1-trifluoro- 4.673 4.400 0.273
FCN Cyanogen fluoride 2.829 2.550 0.279
CH3OCHO methyl formate 5.329 5.050 0.279
CH3NH2 methyl amine 4.044 3.754 0.290
C2H8N2 Ethylenediamine 7.492 7.200 0.292
CH2CHCH2CH2CH3 1-pentene 9.944 9.650 0.294
CH2CHCHO Acrolein 6.674 6.379 0.294
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.334 8.030 0.304
GeF4 Germanium tetrafluoride 4.358 4.050 0.308
SiF4 Silicon tetrafluoride 3.629 3.319 0.309
CHONH2 formamide 4.392 4.080 0.313
CHONH2 formamide 4.395 4.080 0.315
C3H7NO dimethylformamide 8.128 7.809 0.319
CH3COCH3 Acetone 6.589 6.270 0.319
CH3COCH3 Acetone 6.589 6.270 0.319
C5H11N Piperidine 10.640 10.320 0.321
CH2Br2 dibromomethane 9.014 8.680 0.334
Zn Zinc atom 6.090 5.750 0.341
C6H5F Fluorobenzene 10.541 10.200 0.341
CH3CCCH3 2-Butyne 7.829 7.480 0.349
CH2CHCH2CH3 1-Butene 8.179 7.830 0.349
B Boron atom 3.388 3.030 0.358
C5H11Cl Pentane, 1-chloro- 12.370 12.000 0.370
CH3CHCHCH3 2-Butene, (E)- 8.252 7.880 0.372
C4H10O 2-Butanol, (.+/-.)- 8.944 8.570 0.374
C5H10O 2-Pentanone 10.312 9.930 0.382
C5H10O 2-Pentanone 10.312 9.930 0.382
C4H6O2 2,3-Butanedione 8.584 8.201 0.384
C4H6O2 2,3-Butanedione 8.585 8.201 0.384
C4H6O2 2,3-Butanedione 8.586 8.201 0.385
SeF6 Selenium hexafluoride 5.705 5.320 0.386
C3H8 Propane 6.313 5.921 0.391
CH3COOCH3 methyl acetate 7.203 6.811 0.392
CF3Br Bromotrifluoromethane 6.044 5.650 0.394
Br2 Bromine diatomic 6.826 6.431 0.395
C4H5N Pyrrole 8.337 7.940 0.398
C4H10O 1-Butanol 8.972 8.570 0.402
C3H8O2 Methane, dimethoxy- 8.104 7.700 0.405
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 10.286 9.879 0.406
C2H5Br Ethyl bromide 7.689 7.280 0.409
C3H7OH 1-Propanol 7.085 6.670 0.415
C5H11N Piperidine 10.743 10.320 0.424
CHF2Cl difluorochloromethane 4.864 4.440 0.424
C5H12O Propane, 1-ethoxy- 11.105 10.680 0.425
C4H10O 1-Butanol 8.996 8.570 0.426
C6H12 hex-1-ene 12.093 11.650 0.442
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.593 8.150 0.443
C3H4N2 1H-Imidazole 7.534 7.090 0.444
C4H4O2 2-Oxetanone, 4-methylene- 8.445 8.000 0.445
CH3CHCl2 Ethane, 1,1-dichloro- 8.606 8.161 0.446
C6H14 Hexane 12.076 11.630 0.447
CHOCHCHCH3 2-Butenal 8.948 8.500 0.449
CH3CHOHCH3 Isopropyl alcohol 7.123 6.670 0.453
SF6 Sulfur Hexafluoride 4.952 4.490 0.462
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.465 8.000 0.465
PH3 Phosphine 4.703 4.237 0.467
C6H5OCH3 Anisole 13.567 13.100 0.467
Si Silicon atom 5.848 5.380 0.468
CH2ClCHCl2 1,1,2-trichloroethane 10.730 10.260 0.469
CH3SOCH3 Dimethyl sulfoxide 8.443 7.969 0.474
C4H10O Ethoxy ethane 9.204 8.730 0.474
CH2CHCH2CH2CH3 1-pentene 10.129 9.650 0.479
C6H5CHO benzaldehyde 13.288 12.800 0.488
C4H8O2 1,4-Dioxane 8.920 8.430 0.490
CH3CHO Acetaldehyde 4.771 4.278 0.493
C6H15N triethylamine 13.895 13.380 0.515
CH3CONH2 Acetamide 6.186 5.670 0.517
C6H5OH phenol 11.429 10.909 0.520
CH3C6H4CH3 paraxylene 14.780 14.260 0.520
PBr3 Phosphorus tribromide 14.901 14.380 0.522
CF2Cl2 difluorodichloromethane 6.898 6.370 0.528
C6H6 Benzene 10.488 9.959 0.529
C4H8O2 Ethyl acetate 9.154 8.620 0.534
CHBr3 bromoform 12.377 11.840 0.537
CCl3CHO trichloroacetaldehyde 11.040 10.500 0.540
C5H9N Propanenitrile, 2,2-dimethyl- 10.133 9.591 0.543
CH3CCl3 Ethane, 1,1,1-trichloro- 10.663 10.120 0.543
PF5 Phosphorus pentafluoride 4.193 3.650 0.543
CH2CCH2 allene 6.234 5.690 0.544
CH2CCl2 Ethene, 1,1-dichloro- 8.375 7.830 0.544
Mg Magnesium atom 11.168 10.600 0.568
CH3NHCH3 Dimethylamine 6.020 5.447 0.572
C4H5N (E)-2-Butenenitrile 8.787 8.201 0.587
C4H8O2 Ethyl acetate 9.210 8.620 0.590
C3H6O3 1,3,5-Trioxane 7.613 7.020 0.593
C3H7ONO Propyl nitrite 9.094 8.500 0.594
GeCl4 Germanium Tetrachloride 13.100 12.490 0.609
C3H8O3 1,2,3-Propanetriol 8.472 7.860 0.612
CH3CH2CH2Br n-propyl bromide 9.682 9.070 0.612
CFCl3 Trichloromonofluoromethane 8.886 8.249 0.637
C6H10 1-Hexyne 11.539 10.900 0.639
C3H7OC3H7 di-n-propyl ether 12.868 12.219 0.648
CO Carbon monoxide 2.605 1.953 0.652
C7H16 heptane 14.024 13.371 0.653
C6H4O2 parabenzoquinone 11.885 11.229 0.656
CHCl3 Chloroform 8.795 8.129 0.665
C4H4N2O2 Uracil 10.759 10.090 0.669
SiCl4 Silane, tetrachloro- 11.943 11.269 0.674
C3H5Cl 1-Propene, 3-chloro- 8.126 7.400 0.726
C4H4S Thiophene 9.745 9.010 0.736
C6H5CH3 toluene 12.600 11.861 0.739
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.745 8.000 0.745
C8H18 Octane 15.993 15.239 0.754
C3H7ONO Propyl nitrite 9.257 8.500 0.758
C3H7OC3H7 di-n-propyl ether 13.015 12.219 0.795
C3H2N2 Malononitrile 6.596 5.790 0.806
CCl4 Carbon tetrachloride 10.850 10.002 0.847
C4H2 Diacetylene 7.670 6.811 0.859
CHClCCl2 Trichloroethylene 10.614 9.751 0.863
C6H5NH2 aniline 12.446 11.581 0.865
Li Lithium atom 25.196 24.330 0.866
C10H8 naphthalene 18.297 17.400 0.897
C5H8 Spiropentane 8.980 8.049 0.930
C6H5CHCH2 Styrene 15.354 14.409 0.944
C6H5Cl chlorobenzene 12.816 11.861 0.955
N(CH3)3 Trimethylamine 8.088 7.076 1.013
Be Beryllium atom 6.668 5.600 1.068
CH3COCH3 Acetone 7.343 6.270 1.073
C2H5SC2H5 Diethyl sulfide 11.657 10.549 1.108
Al Aluminum atom 9.482 8.340 1.142
C6H5NO2 Nitrobenzene 13.435 12.259 1.175
C5H12 Butane, 2-methyl- 10.036 8.770 1.266
C6H5CN phenyl cyanide 13.269 11.981 1.288
C6H4Cl2 1,3-dichlorobenzene 15.241 13.729 1.512
C6F6 hexafluorobenzene 11.210 9.580 1.629
B3N3H6 borazine 9.697 8.000 1.696
C10H8 Azulene 19.860 15.520 4.340
MgO magnesium oxide 8.500 1.750 6.750
Na Sodium atom 31.648 24.110 7.539