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Comparison of polarizabilities for MP2/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.776    
CH3CHClCH2CH3 Butane, 2-chloro- 8.198 12.499 -4.302
C16H10 Pyrene 25.784 29.720 -3.936
PBr3 Phosphorus tribromide 10.454 14.380 -3.926
CHBr3 bromoform 8.178 11.840 -3.662
C14H10 Anthracene 23.310 26.700 -3.390
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.178 11.301 -3.123
PCl3 Phosphorus trichloride 7.525 10.634 -3.109
TiCl4 Titanium tetrachloride 11.963 15.001 -3.038
SiCl4 Silane, tetrachloro- 8.495 11.269 -2.775
CCl4 Carbon tetrachloride 7.239 10.002 -2.764
AsCl3 Arsenous trichloride 8.616 11.370 -2.755
CH2ClCHCl2 1,1,2-trichloroethane 7.510 10.260 -2.750
GeCl4 Germanium Tetrachloride 9.742 12.490 -2.748
CCl3CHO trichloroacetaldehyde 7.759 10.500 -2.741
C5H12O 1-Pentanol 8.971 11.581 -2.610
C14H10 Phenanthrene 22.248 24.779 -2.531
BCl3 Borane, trichloro- 6.195 8.700 -2.505
CFCl3 Trichloromonofluoromethane 5.797 8.249 -2.452
CH3CCl3 Ethane, 1,1,1-trichloro- 7.669 10.120 -2.451
CHClCCl2 Trichloroethylene 7.345 9.751 -2.406
CHCl3 Chloroform 5.745 8.129 -2.384
(CH3)3CC(CH3)3 tetramethylbutane 13.241 15.610 -2.368
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.033 8.401 -2.368
CH2Cl2 Methylene chloride 4.303 6.659 -2.356
HI Hydrogen iodide 3.110 5.453 -2.344
CH2CHCHCH2 1,3-Butadiene 6.593 8.881 -2.288
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.754 8.030 -2.276
Br2 Bromine diatomic 4.159 6.431 -2.273
CH3I methyl iodide 5.064 7.325 -2.261
CHFCl2 fluorodichloromethane 4.376 6.611 -2.235
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.944 8.150 -2.206
CS2 Carbon disulfide 6.547 8.749 -2.201
C10H8 naphthalene 15.226 17.400 -2.174
C5H11Cl Pentane, 1-chloro- 9.872 12.000 -2.128
C6H5CHCH2 Styrene 12.291 14.409 -2.119
C9H20 Nonane 15.280 17.370 -2.090
C6H5OCH3 Anisole 11.035 13.100 -2.065
C6H5CHO benzaldehyde 10.741 12.800 -2.059
CCl2O Phosgene 4.735 6.790 -2.054
Cl2 Chlorine diatomic 2.559 4.610 -2.051
NO2 Nitrogen dioxide 0.872 2.910 -2.038
CH2CCl2 Ethene, 1,1-dichloro- 5.840 7.830 -1.990
CF2Cl2 difluorodichloromethane 4.383 6.370 -1.988
CH3CHCl2 Ethane, 1,1-dichloro- 6.182 8.161 -1.978
BrCN Cyanogen bromide 3.880 5.824 -1.943
C6H15N triethylamine 11.441 13.380 -1.939
CH3Br methyl bromide 3.715 5.610 -1.895
C6H4O2 parabenzoquinone 9.338 11.229 -1.891
C6H4Cl2 1,3-dichlorobenzene 11.848 13.729 -1.881
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.159 8.000 -1.842
CF3Br Bromotrifluoromethane 3.809 5.650 -1.841
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.700 6.499 -1.799
CH3CH2Cl Ethyl chloride 4.794 6.590 -1.796
CH3SCH3 Dimethyl sulfide 5.767 7.550 -1.783
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.723 6.499 -1.776
C2H4S Thiirane 5.180 6.910 -1.730
HBr hydrogen bromide 1.893 3.616 -1.723
C6H12 hex-1-ene 9.929 11.650 -1.721
C2H6O2S Dimethyl sulfone 6.681 8.401 -1.720
C6H5Cl chlorobenzene 10.148 11.861 -1.713
C6H5OH phenol 9.197 10.909 -1.712
C3H8O2 Methane, dimethoxy- 6.017 7.700 -1.683
O3 Ozone 1.399 3.079 -1.680
C6H5F Fluorobenzene 8.531 10.200 -1.669
C5H12 Propane, 2,2-dimethyl- 8.574 10.240 -1.666
CH2ClCH2OH 2-Chloroethanol 5.217 6.880 -1.663
C6H10 1-Hexyne 9.238 10.900 -1.662
C8H18 Octane 13.586 15.239 -1.653
Si2H6 disilane 7.770 9.410 -1.640
H2Se Hydrogen selenide 3.143 4.770 -1.627
CH3CH2SH ethanethiol 5.755 7.380 -1.625
C5H5N Pyridine 7.873 9.493 -1.620
PF3 Phosphorus trifluoride 2.801 4.414 -1.613
C6H5NH2 aniline 9.970 11.581 -1.611
CF3Cl Methane, chlorotrifluoro- 3.049 4.650 -1.601
C5H10 2-Pentene, (E)- 8.245 9.839 -1.595
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.304 9.879 -1.576
C2H8N2 Ethylenediamine 5.641 7.200 -1.559
C5H12O Propane, 1-ethoxy- 9.129 10.680 -1.550
C4H4N2O2 Uracil 8.555 10.090 -1.535
C4H5N Pyrrole 6.410 7.940 -1.530
C6H10O cyclohexanone 9.535 11.061 -1.525
C5H10O 3-Pentanone 8.413 9.930 -1.517
CHOCHCHCH3 2-Butenal 6.987 8.500 -1.513
C3H7OC3H7 di-n-propyl ether 10.712 12.219 -1.507
C3H8O2 Methane, dimethoxy- 6.204 7.700 -1.496
C4H4O Furan 5.736 7.230 -1.494
CH2CHCH2CH2CH3 1-pentene 8.162 9.650 -1.488
CH3CCCH3 2-Butyne 5.994 7.480 -1.486
C4H10O Methyl propyl ether 7.377 8.860 -1.483
CH2FCl fluorochloromethane 3.032 4.509 -1.477
C7H16 heptane 11.898 13.371 -1.473
C6H5CH3 toluene 10.391 11.861 -1.470
CH3CH(NH2)CH3 2-Propanamine 6.309 7.769 -1.461
C6H5NO2 Nitrobenzene 10.800 12.259 -1.459
C5H10O 2-Pentanone 8.479 9.930 -1.451
H2S Hydrogen sulfide 2.189 3.631 -1.442
CH3CCH propyne 4.114 5.550 -1.436
NH2CH2CH2CH3 1-Propanamine 6.264 7.700 -1.435
CH3Cl Methyl chloride 2.987 4.416 -1.429
C3H7OC3H7 di-n-propyl ether 10.798 12.219 -1.421
C3H8O3 1,2,3-Propanetriol 6.439 7.860 -1.421
CH3SOCH3 Dimethyl sulfoxide 6.549 7.969 -1.421
C6H6 Benzene 8.539 9.959 -1.420
C6H14 Hexane 10.218 11.630 -1.412
C4H2 Diacetylene 5.402 6.811 -1.408
C4H6O2 2,3-Butanedione 6.795 8.201 -1.406
CH2CHCH2CH2CH3 1-pentene 8.245 9.650 -1.405
C3H5Cl 1-Propene, 3-chloro- 6.001 7.400 -1.399
C4H2 Diacetylene 5.412 6.811 -1.398
C5H11N Piperidine 8.932 10.320 -1.388
CHF2Cl difluorochloromethane 3.060 4.440 -1.380
CH3COCH2CH3 2-Butanone 6.825 8.190 -1.365
CH3COCH2CH3 2-Butanone 6.825 8.190 -1.365
C5H8O Cyclopentanone 7.886 9.250 -1.364
C4H4S Thiophene 7.659 9.010 -1.350
C12H10 biphenyl 18.300 19.640 -1.340
C5H12 Pentane 8.548 9.879 -1.332
CH3CH2COOH Propanoic Acid 5.629 6.960 -1.331
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.550 7.880 -1.330
CH2CHCHO Acrolein 5.055 6.379 -1.324
C3H7NO dimethylformamide 6.489 7.809 -1.320
C5H11N Piperidine 8.999 10.320 -1.320
SF6 Sulfur Hexafluoride 3.171 4.490 -1.319
C4H4O2 2-Oxetanone, 4-methylene- 6.681 8.000 -1.319
C4H5N (E)-2-Butenenitrile 6.881 8.201 -1.319
CHOCH2CH2CH3 Butanal 6.861 8.180 -1.319
OCS Carbonyl sulfide 3.782 5.090 -1.309
C3H7ONO Propyl nitrite 7.195 8.500 -1.305
C2H6O2 1,2-Ethanediol 4.427 5.710 -1.283
C5H10 Cyclopentane 7.895 9.170 -1.275
CH2CHCH2CH3 1-Butene 6.558 7.830 -1.272
HCl Hydrogen chloride 1.244 2.515 -1.271
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.790 8.049 -1.260
C4H10O 1-Butanol 7.311 8.570 -1.259
C4H10O 1-Butanol 7.311 8.570 -1.258
C4H10O 2-Butanol, (.+/-.)- 7.312 8.570 -1.258
GeF4 Germanium tetrafluoride 2.793 4.050 -1.257
C4H10O Ethoxy ethane 7.473 8.730 -1.257
C4H8O2 Ethyl acetate 7.378 8.620 -1.242
C4H8O2 Ethyl acetate 7.380 8.620 -1.239
CH3CHCHCH3 2-Butene, (E)- 6.645 7.880 -1.236
C3H7ONO Propyl nitrite 7.266 8.500 -1.234
C4H8O2 1,4-Dioxane 7.198 8.430 -1.232
CH3CH2NH2 Ethylamine 4.640 5.870 -1.230
C2H5SC2H5 Diethyl sulfide 9.335 10.549 -1.214
C4H8O Furan, tetrahydro- 6.687 7.880 -1.194
CH3CH2CH2CH3 Butane 6.841 8.020 -1.179
C2N2 Cyanogen 3.839 5.015 -1.176
SiH4 Silane 3.608 4.777 -1.170
N2H4 Hydrazine 2.295 3.460 -1.165
C2H2 Acetylene 2.322 3.487 -1.164
C3H6O3 1,3,5-Trioxane 5.856 7.020 -1.163
CH3COOCH3 methyl acetate 5.655 6.811 -1.156
CH2CHCH3 Propene 4.845 5.990 -1.145
C5H9N Propanenitrile, 2,2-dimethyl- 8.447 9.591 -1.144
HCOOC2H5 Ethyl formate 5.742 6.880 -1.139
CH3OCH3 Dimethyl ether 4.030 5.160 -1.130
CH3CH2CHO Propanal 5.221 6.350 -1.129
CH3CH2CH2CH3 Butane 6.894 8.020 -1.126
CH2CO Ketene 3.283 4.400 -1.116
CH3COOH Acetic acid 4.041 5.149 -1.108
C2H5CN ethyl cyanide 5.133 6.240 -1.108
CH3CH(CH3)CH3 Isobutane 6.909 8.009 -1.101
C2H4 Ethylene 3.101 4.188 -1.086
CH3CH2OH Ethanol 4.034 5.112 -1.078
SiF4 Silicon tetrafluoride 2.262 3.319 -1.058
NF3 Nitrogen trifluoride 1.754 2.810 -1.056
CH3CONH2 Acetamide 4.646 5.670 -1.023
CH3OCHO methyl formate 4.028 5.050 -1.023
CH3COCH3 Acetone 5.250 6.270 -1.020
CH3NO2 Methane, nitro- 3.784 4.800 -1.016
CH3CF3 Ethane, 1,1,1-trifluoro- 3.385 4.400 -1.014
C3H7OH 1-Propanol 5.661 6.670 -1.009
CH2CCH2 allene 4.682 5.690 -1.008
CHONH2 formamide 3.077 4.080 -1.002
PF5 Phosphorus pentafluoride 2.651 3.650 -0.999
CHONH2 formamide 3.088 4.080 -0.992
C3H6 Cyclopropane 4.648 5.640 -0.992
C2H4O Ethylene oxide 3.469 4.431 -0.962
CF4 Carbon tetrafluoride 1.863 2.824 -0.961
CH3CHOHCH3 Isopropyl alcohol 5.715 6.670 -0.955
SO2 Sulfur dioxide 2.933 3.882 -0.949
CHF3 Methane, trifluoro- 1.859 2.801 -0.942
CH3COCH3 Acetone 5.357 6.270 -0.913
CH2F2 Methane, difluoro- 1.848 2.761 -0.912
PH3 Phosphine 3.333 4.237 -0.904
CH3OH Methyl alcohol 2.351 3.210 -0.859
HCOOH Formic acid 2.468 3.319 -0.851
CH3NH2 methyl amine 2.910 3.754 -0.843
CH3NHCH3 Dimethylamine 4.606 5.447 -0.842
H2CO Formaldehyde 1.953 2.770 -0.817
NH3 Ammonia 1.286 2.103 -0.817
O2 Oxygen diatomic 0.754 1.562 -0.808
O2 Oxygen diatomic 0.756 1.562 -0.806
CH3CN Acetonitrile 3.484 4.280 -0.795
NO Nitric oxide 0.911 1.698 -0.787
N2O Nitrous oxide 2.214 2.998 -0.784
HCN Hydrogen cyanide 1.821 2.593 -0.772
BF3 Borane, trifluoro- 1.673 2.420 -0.747
H2O Water 0.765 1.501 -0.737
N(CH3)3 Trimethylamine 6.341 7.076 -0.735
C3H2N2 Malononitrile 5.078 5.790 -0.711
C2H6 Ethane 3.518 4.226 -0.708
C3H8 Propane 5.244 5.921 -0.678
CH3F Methyl fluoride 1.868 2.540 -0.672
C2H6 Ethane 3.585 4.226 -0.641
CH3CHO Acetaldehyde 3.660 4.278 -0.618
CO Carbon monoxide 1.370 1.953 -0.583
F2 Fluorine diatomic 0.593 1.160 -0.567
FCN Cyanogen fluoride 1.986 2.550 -0.564
CO2 Carbon dioxide 1.963 2.507 -0.545
CH4 Methane 1.920 2.448 -0.528
N2 Nitrogen diatomic 1.257 1.710 -0.453
HF Hydrogen fluoride 0.353 0.800 -0.447
CO Carbon monoxide 1.524 1.953 -0.429
C5H8 Spiropentane 7.672 8.049 -0.377
C5H12 Butane, 2-methyl- 8.508 8.770 -0.261
MgO magnesium oxide 2.159 1.750 0.409
C10H8 Azulene 16.978 15.520 1.458
CaO Calcium monoxide 15.235 2.841 12.395