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Comparison of polarizabilities for B97D3/6-31G*

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.779    
CH3CHClCH2CH3 Butane, 2-chloro- 8.036 12.499 -4.463
C16H10 Pyrene 26.054 29.720 -3.666
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.088 11.301 -3.213
TiCl4 Titanium tetrachloride 11.931 15.001 -3.070
C14H10 Anthracene 23.644 26.700 -3.056
CSe2 Carbon diselenide 8.306 11.269 -2.963
PBr3 Phosphorus tribromide 11.486 14.380 -2.894
(CH3)3CC(CH3)3 tetramethylbutane 12.751 15.610 -2.859
(CH3)3CC(CH3)3 tetramethylbutane 12.775 15.610 -2.835
C5H12O 1-Pentanol 8.874 11.581 -2.706
PCl3 Phosphorus trichloride 7.971 10.634 -2.663
CH2CHCHCH2 1,3-Butadiene 6.248 8.881 -2.632
CHBr3 bromoform 9.215 11.840 -2.625
BCl3 Borane, trichloro- 6.113 8.700 -2.587
SiCl4 Silane, tetrachloro- 8.687 11.269 -2.582
CH2ClCHCl2 1,1,2-trichloroethane 7.716 10.260 -2.544
CS2 Carbon disulfide 6.228 8.749 -2.521
GeCl4 Germanium Tetrachloride 9.999 12.490 -2.492
C14H10 Phenanthrene 22.374 24.779 -2.405
C10H8 naphthalene 15.044 17.400 -2.356
CCl4 Carbon tetrachloride 7.684 10.002 -2.318
CH3CCl3 Ethane, 1,1,1-trichloro- 7.806 10.120 -2.314
CCl3CHO trichloroacetaldehyde 8.245 10.500 -2.255
C6H15N triethylamine 11.153 13.380 -2.227
C5H11Cl Pentane, 1-chloro- 9.785 12.000 -2.215
CH2Cl2 Methylene chloride 4.458 6.659 -2.201
CH2CHCHCH2 1,3-Butadiene 6.697 8.881 -2.184
C6H5OCH3 Anisole 10.920 13.100 -2.179
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.932 8.030 -2.098
CHCl3 Chloroform 6.053 8.129 -2.077
CHClCCl2 Trichloroethylene 7.693 9.751 -2.058
C6H5CHO benzaldehyde 10.760 12.800 -2.040
C5H12 Propane, 2,2-dimethyl- 8.203 10.240 -2.037
C6H5CHCH2 Styrene 12.389 14.409 -2.020
CFCl3 Trichloromonofluoromethane 6.239 8.249 -2.011
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.151 8.150 -1.999
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.027 8.000 -1.973
CH3CHCl2 Ethane, 1,1-dichloro- 6.220 8.161 -1.941
CHFCl2 fluorodichloromethane 4.679 6.611 -1.931
Si2H6 disilane 7.495 9.410 -1.915
C8H18 Octane 13.327 15.239 -1.912
C6H5OH phenol 9.015 10.909 -1.894
Cl2 Chlorine diatomic 2.720 4.610 -1.890
C6H4Cl2 1,3-dichlorobenzene 11.868 13.729 -1.862
C6H5Cl chlorobenzene 10.002 11.861 -1.859
C6H12 hex-1-ene 9.796 11.650 -1.854
CH3CH2Cl Ethyl chloride 4.743 6.590 -1.846
CH2CCl2 Ethene, 1,1-dichloro- 5.989 7.830 -1.841
C5H5N Pyridine 7.653 9.493 -1.841
C6H5NH2 aniline 9.747 11.581 -1.834
C6H5F Fluorobenzene 8.367 10.200 -1.833
CH3SCH3 Dimethyl sulfide 5.719 7.550 -1.831
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.063 9.879 -1.817
CCl2O Phosgene 4.976 6.790 -1.814
C2H4S Thiirane 5.129 6.910 -1.781
C4H5N Pyrrole 6.172 7.940 -1.768
C6H10 1-Hexyne 9.141 10.900 -1.760
CH3CH2SH ethanethiol 5.635 7.380 -1.745
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.270 8.000 -1.731
C7H16 heptane 11.645 13.371 -1.726
C6H5CH3 toluene 10.142 11.861 -1.719
C6H6 Benzene 8.245 9.959 -1.715
Br2 Bromine diatomic 4.732 6.431 -1.699
C2H6O2S Dimethyl sulfone 6.702 8.401 -1.699
CH3CH2SH ethanethiol 5.681 7.380 -1.699
H2Se Hydrogen selenide 3.104 4.770 -1.666
C5H10 2-Pentene, (E)- 8.181 9.839 -1.659
CH2CHCH2CH2CH3 1-pentene 7.999 9.650 -1.651
C6H14 Hexane 9.980 11.630 -1.649
C3H7OC3H7 di-n-propyl ether 10.575 12.219 -1.644
C6H10O cyclohexanone 9.417 11.061 -1.644
C5H12O Propane, 1-ethoxy- 9.042 10.680 -1.638
C6H4O2 parabenzoquinone 9.596 11.229 -1.634
CH3CH(NH2)CH3 2-Propanamine 6.138 7.769 -1.632
C2H8N2 Ethylenediamine 5.578 7.200 -1.622
CH3Br methyl bromide 3.990 5.610 -1.620
C4H4O Furan 5.618 7.230 -1.612
BrCN Cyanogen bromide 4.221 5.824 -1.602
C5H10O 3-Pentanone 8.337 9.930 -1.593
CF2Cl2 difluorodichloromethane 4.777 6.370 -1.593
C4H4N2O2 Uracil 8.499 10.090 -1.591
C3H8O2 Methane, dimethoxy- 6.128 7.700 -1.572
NH2CH2CH2CH3 1-Propanamine 6.136 7.700 -1.564
C5H12 Pentane 8.322 9.879 -1.558
C4H10O Methyl propyl ether 7.313 8.860 -1.547
C5H10O 2-Pentanone 8.390 9.930 -1.540
C5H10O 2-Pentanone 8.390 9.930 -1.540
CH2CHCH2CH2CH3 1-pentene 8.112 9.650 -1.537
C5H10 Cyclopentane 7.632 9.170 -1.537
C5H11N Piperidine 8.785 10.320 -1.535
C3H7OC3H7 di-n-propyl ether 10.687 12.219 -1.532
C5H8O Cyclopentanone 7.755 9.250 -1.495
CH3SOCH3 Dimethyl sulfoxide 6.483 7.969 -1.486
C5H11N Piperidine 8.839 10.320 -1.480
CH3CCH propyne 4.075 5.550 -1.475
C4H4S Thiophene 7.544 9.010 -1.466
H2S Hydrogen sulfide 2.179 3.631 -1.452
CH3COCH2CH3 2-Butanone 6.743 8.190 -1.447
CH3COCH2CH3 2-Butanone 6.744 8.190 -1.446
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.440 7.880 -1.440
C3H5Cl 1-Propene, 3-chloro- 5.989 7.400 -1.412
CH3Cl Methyl chloride 3.016 4.416 -1.400
CH2CHCH2CH3 1-Butene 6.433 7.830 -1.397
HBr hydrogen bromide 2.225 3.616 -1.390
CH3CH2CH2CH3 Butane 6.632 8.020 -1.388
C4H10O 2-Butanol, (.+/-.)- 7.187 8.570 -1.382
OCS Carbonyl sulfide 3.708 5.090 -1.382
C6H5NO2 Nitrobenzene 10.884 12.259 -1.375
CHOCH2CH2CH3 Butanal 6.808 8.180 -1.372
C3H8O2 Methane, dimethoxy- 6.328 7.700 -1.372
SiH4 Silane 3.407 4.777 -1.371
C4H2 Diacetylene 5.451 6.811 -1.359
CH3CH(CH3)CH3 Isobutane 6.653 8.009 -1.356
CH3CCCH3 2-Butyne 6.130 7.480 -1.350
C4H6O2 2,3-Butanedione 6.851 8.201 -1.349
C4H6O2 2,3-Butanedione 6.852 8.201 -1.348
C4H6O2 2,3-Butanedione 6.852 8.201 -1.348
CHOCHCHCH3 2-Butenal 7.153 8.500 -1.347
C4H10O 1-Butanol 7.223 8.570 -1.347
C2H5SC2H5 Diethyl sulfide 9.204 10.549 -1.345
CH3CH2COOH Propanoic Acid 5.618 6.960 -1.343
C4H10O 1-Butanol 7.228 8.570 -1.342
C3H7NO dimethylformamide 6.469 7.809 -1.340
C3H7NO dimethylformamide 6.470 7.809 -1.339
CH3CH2CH2CH3 Butane 6.686 8.020 -1.334
PF3 Phosphorus trifluoride 3.087 4.414 -1.327
CH3CH2NH2 Ethylamine 4.544 5.870 -1.325
C4H10O Ethoxy ethane 7.405 8.730 -1.324
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.737 8.049 -1.313
CH2CO Ketene 3.091 4.400 -1.309
C2H2 Acetylene 2.186 3.487 -1.301
CH2FCl fluorochloromethane 3.210 4.509 -1.299
C3H8O3 1,2,3-Propanetriol 6.562 7.860 -1.298
CF3Br Bromotrifluoromethane 4.353 5.650 -1.298
C4H4O2 2-Oxetanone, 4-methylene- 6.711 8.000 -1.290
CF3Cl Methane, chlorotrifluoro- 3.376 4.650 -1.274
C5H9N Propanenitrile, 2,2-dimethyl- 8.321 9.591 -1.270
CH2CHCHO Acrolein 5.110 6.379 -1.269
CH3CHCHCH3 2-Butene, (E)- 6.613 7.880 -1.267
HCl Hydrogen chloride 1.261 2.515 -1.254
C4H8O Furan, tetrahydro- 6.635 7.880 -1.245
CH2CHCH3 Propene 4.753 5.990 -1.237
C4H8O2 Ethyl acetate 7.389 8.620 -1.231
C12H10 biphenyl 18.414 19.640 -1.226
C2H6O2 1,2-Ethanediol 4.491 5.710 -1.219
C4H8O2 Ethyl acetate 7.414 8.620 -1.206
C2H4 Ethylene 2.992 4.188 -1.196
C3H6 Cyclopropane 4.464 5.640 -1.176
CH3CH2CHO Propanal 5.179 6.350 -1.171
C4H8O2 1,4-Dioxane 7.276 8.430 -1.154
C6H5CN phenyl cyanide 10.828 11.981 -1.153
PH3 Phosphine 3.091 4.237 -1.146
N2H4 Hydrazine 2.316 3.460 -1.144
O3 Ozone 1.960 3.079 -1.119
CH3COOCH3 methyl acetate 5.693 6.811 -1.117
C2H5CN ethyl cyanide 5.125 6.240 -1.115
HCOOC2H5 Ethyl formate 5.767 6.880 -1.113
C3H7ONO Propyl nitrite 7.387 8.500 -1.113
CH3OCH3 Dimethyl ether 4.053 5.160 -1.107
CHF2Cl difluorochloromethane 3.333 4.440 -1.107
CH3COOH Acetic acid 4.050 5.149 -1.100
C4H5N (E)-2-Butenenitrile 7.102 8.201 -1.099
CH3COCH3 Acetone 5.172 6.270 -1.098
CH3COCH3 Acetone 5.172 6.270 -1.097
CH3CH2OH Ethanol 4.016 5.112 -1.096
CH3CONH2 Acetamide 4.574 5.670 -1.095
CH2CCH2 allene 4.600 5.690 -1.090
C3H7OH 1-Propanol 5.601 6.670 -1.069
CH3CHOHCH3 Isopropyl alcohol 5.609 6.670 -1.060
CHONH2 formamide 3.053 4.080 -1.026
CHONH2 formamide 3.054 4.080 -1.025
C2N2 Cyanogen 4.000 5.015 -1.015
C3H7ONO Propyl nitrite 7.488 8.500 -1.012
C3H6O3 1,3,5-Trioxane 6.008 7.020 -1.012
CH3NO2 Methane, nitro- 3.790 4.800 -1.010
CH3OCHO methyl formate 4.079 5.050 -0.971
C2H4O Ethylene oxide 3.466 4.431 -0.964
SO2 Sulfur dioxide 2.946 3.882 -0.936
SeF6 Selenium hexafluoride 4.401 5.320 -0.919
NO2 Nitrogen dioxide 2.005 2.910 -0.906
CH3NHCH3 Dimethylamine 4.575 5.447 -0.872
CH3NH2 methyl amine 2.896 3.754 -0.857
C3H8 Propane 5.068 5.921 -0.854
CH3CF3 Ethane, 1,1,1-trifluoro- 3.549 4.400 -0.851
NH3 Ammonia 1.257 2.103 -0.845
N(CH3)3 Trimethylamine 6.232 7.076 -0.843
C2H6 Ethane 3.393 4.226 -0.833
N2O Nitrous oxide 2.166 2.998 -0.832
CH3OH Methyl alcohol 2.389 3.210 -0.821
HCOOH Formic acid 2.502 3.319 -0.818
HCN Hydrogen cyanide 1.784 2.593 -0.809
CH3CN Acetonitrile 3.497 4.280 -0.782
H2CO Formaldehyde 2.000 2.770 -0.769
C2H6 Ethane 3.467 4.226 -0.760
CH2F2 Methane, difluoro- 2.011 2.761 -0.749
CHF3 Methane, trifluoro- 2.062 2.801 -0.739
CH3COCH3 Acetone 5.535 6.270 -0.735
CF4 Carbon tetrafluoride 2.099 2.824 -0.725
SF6 Sulfur Hexafluoride 3.771 4.490 -0.719
H2O Water 0.784 1.501 -0.717
NF3 Nitrogen trifluoride 2.097 2.810 -0.713
SiF4 Silicon tetrafluoride 2.650 3.319 -0.669
BF3 Borane, trifluoro- 1.764 2.420 -0.656
GeF4 Germanium tetrafluoride 3.405 4.050 -0.645
CH3CHO Acetaldehyde 3.636 4.278 -0.642
C5H8 Spiropentane 7.408 8.049 -0.641
CO2 Carbon dioxide 1.899 2.507 -0.609
CH3F Methyl fluoride 1.947 2.540 -0.593
O2 Oxygen diatomic 0.976 1.562 -0.586
CH4 Methane 1.862 2.448 -0.586
C3H2N2 Malononitrile 5.206 5.790 -0.584
NO Nitric oxide 1.146 1.698 -0.552
C5H12 Butane, 2-methyl- 8.236 8.770 -0.534
FCN Cyanogen fluoride 2.026 2.550 -0.524
PF5 Phosphorus pentafluoride 3.129 3.650 -0.521
O2 Oxygen diatomic 1.044 1.562 -0.518
CO Carbon monoxide 1.444 1.953 -0.509
N2 Nitrogen diatomic 1.290 1.710 -0.420
F2 Fluorine diatomic 0.783 1.160 -0.378
HF Hydrogen fluoride 0.428 0.800 -0.372
CO Carbon monoxide 1.631 1.953 -0.322
C10H8 Azulene 16.366 15.520 0.846
C10H8 Azulene 16.367 15.520 0.847
MgO magnesium oxide 7.251 1.750 5.501
CaO Calcium monoxide 12.145 2.841 9.305