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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for mPW1PW91/STO-3G

species name calculated experimental difference
HCCCl Chloroacetylene 1.752    
NaLi lithium sodium 9.400 39.999 -30.599
C16H10 Pyrene 17.377 29.720 -12.343
C14H10 Anthracene 15.446 26.700 -11.254
C9H20 Nonane 7.438 17.370 -9.933
TiCl4 Titanium tetrachloride 5.113 15.001 -9.888
(CH3)3CC(CH3)3 tetramethylbutane 6.439 15.610 -9.171
PBr3 Phosphorus tribromide 5.235 14.380 -9.145
C8H18 Octane 6.589 15.239 -8.650
CH3CHClCH2CH3 Butane, 2-chloro- 3.852 12.499 -8.648
C12H10 biphenyl 11.458 19.640 -8.182
GeCl4 Germanium Tetrachloride 4.498 12.490 -7.993
C10H8 naphthalene 9.525 17.400 -7.875
C6H15N triethylamine 5.615 13.380 -7.765
C7H16 heptane 5.744 13.371 -7.627
CH2ClCH2CH2CH3 Butane, 1-chloro- 3.903 11.301 -7.398
CSe2 Carbon diselenide 3.916 11.269 -7.353
C5H11Cl Pentane, 1-chloro- 4.756 12.000 -7.244
C5H12O 1-Pentanol 4.529 11.581 -7.052
C6H5CHCH2 Styrene 7.480 14.409 -6.929
SiCl4 Silane, tetrachloro- 4.383 11.269 -6.886
C6H4Cl2 1,3-dichlorobenzene 6.859 13.729 -6.870
C3H7OC3H7 di-n-propyl ether 5.384 12.219 -6.835
AsCl3 Arsenous trichloride 4.572 11.370 -6.798
C3H7OC3H7 di-n-propyl ether 5.466 12.219 -6.754
C6H12 hex-1-ene 4.909 11.650 -6.741
C6H14 Hexane 4.902 11.630 -6.727
CH2ClCHCl2 1,1,2-trichloroethane 3.626 10.260 -6.634
C6H12 hex-1-ene 5.021 11.650 -6.629
PCl3 Phosphorus trichloride 4.153 10.634 -6.481
CCl3CHO trichloroacetaldehyde 4.118 10.500 -6.382
CH3CCl3 Ethane, 1,1,1-trichloro- 3.773 10.120 -6.347
C6H5CHO benzaldehyde 6.519 12.800 -6.281
C6H10 1-Hexyne 4.661 10.900 -6.239
C5H12 Propane, 2,2-dimethyl- 4.008 10.240 -6.232
CCl4 Carbon tetrachloride 3.790 10.002 -6.212
Si2H6 disilane 3.247 9.410 -6.162
C2H5SC2H5 Diethyl sulfide 4.424 10.549 -6.125
C5H12O Propane, 1-ethoxy- 4.615 10.680 -6.065
C6H10O cyclohexanone 5.014 11.061 -6.047
C6H5Cl chlorobenzene 5.857 11.861 -6.004
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 3.878 9.879 -6.002
CS2 Carbon disulfide 2.792 8.749 -5.957
BCl3 Borane, trichloro- 2.744 8.700 -5.956
C6H5CH3 toluene 5.953 11.861 -5.907
CHClCCl2 Trichloroethylene 3.894 9.751 -5.857
C5H12 Pentane 4.065 9.879 -5.815
C5H11N Piperidine 4.581 10.320 -5.739
C5H11N Piperidine 4.598 10.320 -5.722
C5H10O 3-Pentanone 4.292 9.930 -5.637
C5H10 2-Pentene, (E)- 4.228 9.839 -5.612
C5H10O 2-Pentanone 4.321 9.930 -5.609
C6H5NH2 aniline 6.036 11.581 -5.544
CH2CHCH2CH2CH3 1-pentene 4.169 9.650 -5.481
C6H5NO2 Nitrobenzene 6.782 12.259 -5.477
CH2CHCHCH2 1,3-Butadiene 3.480 8.881 -5.401
C6H5CN phenyl cyanide 6.629 11.981 -5.351
C5H10 Cyclopentane 3.857 9.170 -5.313
C5H9N Propanenitrile, 2,2-dimethyl- 4.316 9.591 -5.274
C6H5OH phenol 5.645 10.909 -5.265
CHCl3 Chloroform 2.866 8.129 -5.264
CH3CHCl2 Ethane, 1,1-dichloro- 2.925 8.161 -5.236
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.780 8.000 -5.221
C6H4O2 parabenzoquinone 6.044 11.229 -5.185
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.251 8.401 -5.149
C4H10O Methyl propyl ether 3.721 8.860 -5.139
C5H8O Cyclopentanone 4.130 9.250 -5.120
CH2CHCHCH2 1,3-Butadiene 3.770 8.881 -5.111
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.900 8.000 -5.101
CFCl3 Trichloromonofluoromethane 3.173 8.249 -5.077
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 2.957 8.030 -5.073
CHClCHCl Ethene, 1,2-dichloro-, (E)- 3.082 8.150 -5.068
C6H6 Benzene 4.930 9.959 -5.029
C4H4S Thiophene 4.002 9.010 -5.007
C6H5F Fluorobenzene 5.196 10.200 -5.004
C4H10O Ethoxy ethane 3.770 8.730 -4.960
C4H10O 2-Butanol, (.+/-.)- 3.641 8.570 -4.929
CH3SCH3 Dimethyl sulfide 2.644 7.550 -4.906
C5H5N Pyridine 4.602 9.493 -4.891
C4H10O 1-Butanol 3.691 8.570 -4.878
CH2CCl2 Ethene, 1,1-dichloro- 3.003 7.830 -4.827
CH3CH2CH2CH3 Butane 3.215 8.020 -4.805
CH3CH2SH ethanethiol 2.580 7.380 -4.800
CH3CH(CH3)CH3 Isobutane 3.215 8.009 -4.794
CH3CH(CH3)CH3 Isobutane 3.215 8.009 -4.794
CH3CH2SH ethanethiol 2.594 7.380 -4.786
CH3CH2CH2CH3 Butane 3.235 8.020 -4.784
CHOCH2CH2CH3 Butanal 3.435 8.180 -4.745
C5H12 Butane, 2-methyl- 4.030 8.770 -4.739
CH3COCH2CH3 2-Butanone 3.458 8.190 -4.732
CH3CH(NH2)CH3 2-Propanamine 3.071 7.769 -4.698
CH2Cl2 Methylene chloride 2.029 6.659 -4.630
NH2CH2CH2CH3 1-Propanamine 3.089 7.700 -4.611
C10H8 Azulene 10.918 15.520 -4.602
C4H8O2 Ethyl acetate 4.038 8.620 -4.582
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.491 8.049 -4.559
CH2C(CH3)CH3 1-Propene, 2-methyl- 3.325 7.880 -4.555
CHOCHCHCH3 2-Butenal 3.955 8.500 -4.545
CHBr3 bromoform 7.302 11.840 -4.538
CH2CHCH2CH3 1-Butene 3.311 7.830 -4.519
C2H4S Thiirane 2.407 6.910 -4.503
C4H6O2 2,3-Butanedione 3.739 8.201 -4.461
CH3CHCHCH3 2-Butene, (E)- 3.427 7.880 -4.454
C4H8O2 1,4-Dioxane 3.978 8.430 -4.452
C3H7ONO Propyl nitrite 4.060 8.500 -4.440
C4H8O Furan, tetrahydro- 3.465 7.880 -4.416
CH3CH2Cl Ethyl chloride 2.195 6.590 -4.395
C4H5N Pyrrole 3.556 7.940 -4.383
CCl2O Phosgene 2.460 6.790 -4.329
CH3CCCH3 2-Butyne 3.167 7.480 -4.313
C3H7NO dimethylformamide 3.498 7.809 -4.311
C3H7NO dimethylformamide 3.498 7.809 -4.311
C3H7NO dimethylformamide 3.500 7.809 -4.309
C3H7NO dimethylformamide 3.500 7.809 -4.309
CHFCl2 fluorodichloromethane 2.312 6.611 -4.299
C3H8O2 Methane, dimethoxy- 3.416 7.700 -4.283
C4H5N (E)-2-Butenenitrile 3.942 8.201 -4.259
C2H8N2 Ethylenediamine 2.957 7.200 -4.243
CH2ClCH2OH 2-Chloroethanol 2.646 6.880 -4.235
CH3SOCH3 Dimethyl sulfoxide 3.745 7.969 -4.224
C3H5Cl 1-Propene, 3-chloro- 3.201 7.400 -4.199
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.342 6.499 -4.158
C5H8 Spiropentane 3.894 8.049 -4.155
C3H8O3 1,2,3-Propanetriol 3.707 7.860 -4.153
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.357 6.499 -4.142
C4H4O Furan 3.223 7.230 -4.007
N(CH3)3 Trimethylamine 3.108 7.076 -3.968
C4H4O2 2-Oxetanone, 4-methylene- 4.064 8.000 -3.936
CH3CH2COOH Propanoic Acid 3.053 6.960 -3.907
CF2Cl2 difluorodichloromethane 2.506 6.370 -3.864
CH3CHOHCH3 Isopropyl alcohol 2.841 6.670 -3.829
C3H7OH 1-Propanol 2.859 6.670 -3.811
C4H2 Diacetylene 3.029 6.811 -3.781
C4H2 Diacetylene 3.029 6.811 -3.781
CH3CH2CHO Propanal 2.608 6.350 -3.742
HCOOC2H5 Ethyl formate 3.141 6.880 -3.739
H2Se Hydrogen selenide 1.097 4.770 -3.673
CH3COOCH3 methyl acetate 3.156 6.811 -3.655
C2H6O2S Dimethyl sulfone 4.746 8.401 -3.654
CH3COCH3 Acetone 2.637 6.270 -3.632
CF3Br Bromotrifluoromethane 2.031 5.650 -3.619
CH3CH2NH2 Ethylamine 2.261 5.870 -3.609
CH2CHCH3 Propene 2.457 5.990 -3.532
CH2CHCHO Acrolein 2.855 6.379 -3.524
C3H6O3 1,3,5-Trioxane 3.496 7.020 -3.524
C3H8 Propane 2.416 5.921 -3.505
CH3CCH propyne 2.083 5.550 -3.467
C3H6 Cyclopropane 2.235 5.640 -3.405
Cl2 Chlorine diatomic 1.209 4.610 -3.401
OCS Carbonyl sulfide 1.740 5.090 -3.350
SiH4 Silane 1.459 4.777 -3.318
SiH4 Silane 1.459 4.777 -3.318
C2H6O2 1,2-Ethanediol 2.476 5.710 -3.234
CH3NHCH3 Dimethylamine 2.282 5.447 -3.166
CH3CONH2 Acetamide 2.525 5.670 -3.145
CH3OCH3 Dimethyl ether 2.063 5.160 -3.097
CH3Cl Methyl chloride 1.332 4.416 -3.084
CH2CCH2 allene 2.612 5.690 -3.078
CH3CH2OH Ethanol 2.041 5.112 -3.072
CH2FCl fluorochloromethane 1.560 4.509 -2.949
CH3COOH Acetic acid 2.234 5.149 -2.915
C3H2N2 Malononitrile 2.884 5.790 -2.905
PH3 Phosphine 1.358 4.237 -2.878
PH3 Phosphine 1.358 4.237 -2.878
CF3Cl Methane, chlorotrifluoro- 1.826 4.650 -2.824
CH3Br methyl bromide 2.797 5.610 -2.813
PF3 Phosphorus trifluoride 1.621 4.414 -2.793
C2N2 Cyanogen 2.225 5.015 -2.789
C2N2 Cyanogen 2.225 5.015 -2.789
CH3OCHO methyl formate 2.265 5.050 -2.785
H2S Hydrogen sulfide 0.859 3.631 -2.772
H2S Hydrogen sulfide 0.859 3.631 -2.772
BrCN Cyanogen bromide 3.078 5.824 -2.745
CHF2Cl difluorochloromethane 1.731 4.440 -2.709
CH2CO Ketene 1.721 4.400 -2.678
C2H4 Ethylene 1.545 4.188 -2.643
C2H4 Ethylene 1.545 4.188 -2.643
C2H6 Ethane 1.597 4.226 -2.630
C2H4O Ethylene oxide 1.805 4.431 -2.626
C2H6 Ethane 1.615 4.226 -2.611
C6H5OCH3 Anisole 10.503 13.100 -2.597
CH3NO2 Methane, nitro- 2.209 4.800 -2.591
Br2 Bromine diatomic 3.938 6.431 -2.493
CH3CHO Acetaldehyde 1.804 4.278 -2.474
CH3CF3 Ethane, 1,1,1-trifluoro- 1.928 4.400 -2.471
CH3CN Acetonitrile 1.814 4.280 -2.465
CHONH2 formamide 1.676 4.080 -2.404
C2H2 Acetylene 1.091 3.487 -2.396
CHONH2 formamide 1.698 4.080 -2.382
CHONH2 formamide 1.698 4.080 -2.382
SO2 Sulfur dioxide 1.585 3.882 -2.297
CH3NH2 methyl amine 1.458 3.754 -2.295
CH3NH2 methyl amine 1.458 3.754 -2.295
GeF4 Germanium tetrafluoride 1.762 4.050 -2.288
SeF6 Selenium hexafluoride 3.051 5.320 -2.269
N2H4 Hydrazine 1.366 3.460 -2.094
O3 Ozone 1.064 3.079 -2.015
CH3OH Methyl alcohol 1.223 3.210 -1.987
CH3OH Methyl alcohol 1.223 3.210 -1.987
HCOOH Formic acid 1.384 3.319 -1.935
H2CO Formaldehyde 0.951 2.770 -1.818
SiF4 Silicon tetrafluoride 1.544 3.319 -1.776
N2O Nitrous oxide 1.246 2.998 -1.751
N2O Nitrous oxide 1.246 2.998 -1.751
NO2 Nitrogen dioxide 1.171 2.910 -1.739
NO2 Nitrogen dioxide 1.171 2.910 -1.739
HBr hydrogen bromide 1.891 3.616 -1.725
CH2F2 Methane, difluoro- 1.055 2.761 -1.706
NF3 Nitrogen trifluoride 1.108 2.810 -1.702
HCN Hydrogen cyanide 0.899 2.593 -1.695
HCN Hydrogen cyanide 0.899 2.593 -1.695
CHF3 Methane, trifluoro- 1.127 2.801 -1.674
CF4 Carbon tetrafluoride 1.165 2.824 -1.659
CH4 Methane 0.820 2.448 -1.628
CH4 Methane 0.820 2.448 -1.628
CH3F Methyl fluoride 0.947 2.540 -1.593
CH3F Methyl fluoride 0.947 2.540 -1.593
SF6 Sulfur Hexafluoride 2.909 4.490 -1.581
PF5 Phosphorus pentafluoride 2.075 3.650 -1.575
BF3 Borane, trifluoro- 0.925 2.420 -1.495
CO2 Carbon dioxide 1.032 2.507 -1.476
CO2 Carbon dioxide 1.032 2.507 -1.476
FCN Cyanogen fluoride 1.075 2.550 -1.475
NH3 Ammonia 0.653 2.103 -1.450
NH3 Ammonia 0.653 2.103 -1.450
CO Carbon monoxide 0.691 1.953 -1.262
CO Carbon monoxide 0.691 1.953 -1.262
NO Nitric oxide 0.549 1.698 -1.149
NO Nitric oxide 0.549 1.698 -1.149
O2 Oxygen diatomic 0.429 1.562 -1.133
H2O Water 0.419 1.501 -1.082
N2 Nitrogen diatomic 0.631 1.710 -1.079
N2 Nitrogen diatomic 0.631 1.710 -1.079
N2 Nitrogen diatomic 0.631 1.710 -1.079
CO Carbon monoxide 0.941 1.953 -1.012
MgO magnesium oxide 2.101 1.750 0.351
CaO Calcium monoxide 8.595 2.841 5.754