National Institute of Standards and Technology
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 PBEPBE/6-311G*

species name calculated experimental difference
HCCCl Chloroacetylene 4.041    
NaLi lithium sodium 32.996 39.999 -7.004
CH3CHClCH2CH3 Butane, 2-chloro- 8.777 12.499 -3.722
TiCl4 Titanium tetrachloride 11.875 15.001 -3.126
PBr3 Phosphorus tribromide 11.517 14.380 -2.863
CHBr3 bromoform 8.999 11.840 -2.841
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.742 11.301 -2.558
CSe2 Carbon diselenide 8.824 11.269 -2.445
CS2 Carbon disulfide 6.313 8.749 -2.436
PCl3 Phosphorus trichloride 8.308 10.634 -2.325
C16H10 Pyrene 27.497 29.720 -2.223
HI Hydrogen iodide 3.261 5.453 -2.192
Br2 Bromine diatomic 4.277 6.431 -2.154
AsCl3 Arsenous trichloride 9.231 11.370 -2.139
CH2CHCHCH2 1,3-Butadiene 6.791 8.881 -2.090
CH2ClCHCl2 1,1,2-trichloroethane 8.192 10.260 -2.068
BCl3 Borane, trichloro- 6.640 8.700 -2.060
CH2Cl2 Methylene chloride 4.624 6.659 -2.035
CH3I methyl iodide 5.320 7.325 -2.005
CCl4 Carbon tetrachloride 7.998 10.002 -2.004
Cl2 Chlorine diatomic 2.639 4.610 -1.971
Cl2 Chlorine diatomic 2.639 4.610 -1.971
C5H12O 1-Pentanol 9.625 11.581 -1.955
SiCl4 Silane, tetrachloro- 9.356 11.269 -1.914
CFCl3 Trichloromonofluoromethane 6.372 8.249 -1.877
CCl3CHO trichloroacetaldehyde 8.646 10.500 -1.854
CHFCl2 fluorodichloromethane 4.776 6.611 -1.835
CHCl3 Chloroform 6.296 8.129 -1.834
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.592 8.401 -1.809
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.226 8.030 -1.804
GeCl4 Germanium Tetrachloride 10.693 12.490 -1.798
CH3CCl3 Ethane, 1,1,1-trichloro- 8.365 10.120 -1.755
CH3Br methyl bromide 3.892 5.610 -1.718
CCl2O Phosgene 5.084 6.790 -1.706
CHClCCl2 Trichloroethylene 8.053 9.751 -1.698
C14H10 Anthracene 25.012 26.700 -1.688
BrCN Cyanogen bromide 4.149 5.824 -1.674
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.487 8.150 -1.663
HBr hydrogen bromide 1.976 3.616 -1.639
CH2CHCHCH2 1,3-Butadiene 7.263 8.881 -1.618
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.407 8.000 -1.593
CF2Cl2 difluorodichloromethane 4.794 6.370 -1.576
(CH3)3CC(CH3)3 tetramethylbutane 14.078 15.610 -1.531
CF3Br Bromotrifluoromethane 4.139 5.650 -1.511
H2Se Hydrogen selenide 3.261 4.770 -1.509
C2H4S Thiirane 5.410 6.910 -1.500
CH3CH2Cl Ethyl chloride 5.100 6.590 -1.490
CH2CCl2 Ethene, 1,1-dichloro- 6.342 7.830 -1.488
CH3CHCl2 Ethane, 1,1-dichloro- 6.673 8.161 -1.488
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.055 6.499 -1.445
CH3SCH3 Dimethyl sulfide 6.114 7.550 -1.436
C5H11Cl Pentane, 1-chloro- 10.580 12.000 -1.420
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.091 6.499 -1.408
C6H5OCH3 Anisole 11.700 13.100 -1.400
OCS Carbonyl sulfide 3.700 5.090 -1.390
C6H5CHO benzaldehyde 11.433 12.800 -1.367
C10H8 naphthalene 16.035 17.400 -1.365
PF3 Phosphorus trifluoride 3.064 4.414 -1.351
H2S Hydrogen sulfide 2.294 3.631 -1.336
H2S Hydrogen sulfide 2.294 3.631 -1.336
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.668 8.000 -1.332
CF3Cl Methane, chlorotrifluoro- 3.324 4.650 -1.326
C5H5N Pyridine 8.200 9.493 -1.293
CH2ClCH2OH 2-Chloroethanol 5.593 6.880 -1.287
CH3Cl Methyl chloride 3.132 4.416 -1.283
CH3CH2SH ethanethiol 6.099 7.380 -1.280
CH2FCl fluorochloromethane 3.263 4.509 -1.247
C6H5OH phenol 9.668 10.909 -1.241
C4H5N Pyrrole 6.715 7.940 -1.225
HCl Hydrogen chloride 1.300 2.515 -1.215
HCl Hydrogen chloride 1.300 2.515 -1.215
C2H6O2S Dimethyl sulfone 7.206 8.401 -1.195
O3 Ozone 1.892 3.079 -1.188
C4H4O Furan 6.055 7.230 -1.175
C6H5Cl chlorobenzene 10.691 11.861 -1.170
CH3CH2SH ethanethiol 6.224 7.380 -1.156
C6H5CHCH2 Styrene 13.263 14.409 -1.147
C5H12 Propane, 2,2-dimethyl- 9.102 10.240 -1.138
C3H8O2 Methane, dimethoxy- 6.568 7.700 -1.132
CH3CCH propyne 4.434 5.550 -1.116
C6H4Cl2 1,3-dichlorobenzene 12.621 13.729 -1.109
C6H4O2 parabenzoquinone 10.127 11.229 -1.103
CHF2Cl difluorochloromethane 3.338 4.440 -1.101
C6H6 Benzene 8.881 9.959 -1.079
C2H8N2 Ethylenediamine 6.122 7.200 -1.079
CH2CO Ketene 3.329 4.400 -1.071
C6H5NH2 aniline 10.512 11.581 -1.068
C2H2 Acetylene 2.456 3.487 -1.031
C9H20 Nonane 16.346 17.370 -1.024
C6H15N triethylamine 12.365 13.380 -1.015
CH3CH(NH2)CH3 2-Propanamine 6.779 7.769 -0.990
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.890 9.879 -0.989
N2H4 Hydrazine 2.476 3.460 -0.984
C4H4S Thiophene 8.032 9.010 -0.978
C6H12 hex-1-ene 10.676 11.650 -0.975
NH2CH2CH2CH3 1-Propanamine 6.729 7.700 -0.971
C6H10 1-Hexyne 9.950 10.900 -0.951
C5H10 2-Pentene, (E)- 8.894 9.839 -0.945
C6H5CH3 toluene 10.916 11.861 -0.945
NO2 Nitrogen dioxide 1.979 2.910 -0.931
NO2 Nitrogen dioxide 1.979 2.910 -0.931
CH3CH2COOH Propanoic Acid 6.033 6.960 -0.927
SO2 Sulfur dioxide 2.959 3.882 -0.923
Si2H6 disilane 8.494 9.410 -0.916
C2H6O2 1,2-Ethanediol 4.795 5.710 -0.915
CH3CCCH3 2-Butyne 6.567 7.480 -0.913
C4H10O Methyl propyl ether 7.947 8.860 -0.912
C5H10O 3-Pentanone 9.020 9.930 -0.910
C6H10O cyclohexanone 10.154 11.061 -0.906
C4H4O2 2-Oxetanone, 4-methylene- 7.096 8.000 -0.905
CH2CHCH2CH2CH3 1-pentene 8.746 9.650 -0.904
C5H8O Cyclopentanone 8.346 9.250 -0.903
CH2CHCHO Acrolein 5.480 6.379 -0.899
C2H4 Ethylene 3.291 4.188 -0.897
C2H4 Ethylene 3.291 4.188 -0.897
CH3SOCH3 Dimethyl sulfoxide 7.076 7.969 -0.893
C3H7NO dimethylformamide 6.924 7.809 -0.885
C3H7NO dimethylformamide 6.924 7.809 -0.885
C2N2 Cyanogen 4.143 5.015 -0.872
C2N2 Cyanogen 4.143 5.015 -0.872
CH3COCH2CH3 2-Butanone 7.321 8.190 -0.869
C4H6O2 2,3-Butanedione 7.336 8.201 -0.864
C4H2 Diacetylene 5.946 6.811 -0.864
C4H2 Diacetylene 5.946 6.811 -0.864
C5H10 Cyclopentane 8.314 9.170 -0.855
CH3CH2NH2 Ethylamine 5.017 5.870 -0.853
C6H5NO2 Nitrobenzene 11.408 12.259 -0.852
CH3NO2 Methane, nitro- 3.948 4.800 -0.851
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.030 7.880 -0.851
CHOCHCHCH3 2-Butenal 7.661 8.500 -0.839
SF6 Sulfur Hexafluoride 3.655 4.490 -0.835
C3H8O3 1,2,3-Propanetriol 7.026 7.860 -0.834
C5H12O Propane, 1-ethoxy- 9.847 10.680 -0.833
NF3 Nitrogen trifluoride 1.982 2.810 -0.827
N2O Nitrous oxide 2.175 2.998 -0.822
N2O Nitrous oxide 2.175 2.998 -0.822
CH3COOH Acetic acid 4.328 5.149 -0.822
SiH4 Silane 3.962 4.777 -0.815
SiH4 Silane 3.962 4.777 -0.815
CHOCH2CH2CH3 Butanal 7.367 8.180 -0.813
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.241 8.049 -0.808
CH2CHCH2CH2CH3 1-pentene 8.851 9.650 -0.798
CH2CHCH2CH3 1-Butene 7.035 7.830 -0.795
CH2CHCH3 Propene 5.195 5.990 -0.795
CF4 Carbon tetrafluoride 2.031 2.824 -0.793
CH3OCH3 Dimethyl ether 4.370 5.160 -0.790
C5H12 Pentane 9.098 9.879 -0.781
C3H6 Cyclopropane 4.863 5.640 -0.777
CH3CH2OH Ethanol 4.338 5.112 -0.775
CHONH2 formamide 3.309 4.080 -0.770
CHONH2 formamide 3.310 4.080 -0.770
CHONH2 formamide 3.310 4.080 -0.770
CHF3 Methane, trifluoro- 2.034 2.801 -0.767
C2H4O Ethylene oxide 3.668 4.431 -0.763
C5H11N Piperidine 9.560 10.320 -0.759
CH3CH2CH2CH3 Butane 7.261 8.020 -0.759
C4H8O Furan, tetrahydro- 7.122 7.880 -0.759
CH2F2 Methane, difluoro- 2.012 2.761 -0.748
CH3CH2CHO Propanal 5.602 6.350 -0.747
CH3OCHO methyl formate 4.306 5.050 -0.744
CH3COOCH3 methyl acetate 6.073 6.811 -0.737
CH3CF3 Ethane, 1,1,1-trifluoro- 3.664 4.400 -0.736
C6H14 Hexane 10.894 11.630 -0.735
SiF4 Silicon tetrafluoride 2.584 3.319 -0.735
HCOOC2H5 Ethyl formate 6.151 6.880 -0.729
C4H10O 1-Butanol 7.843 8.570 -0.727
C8H18 Octane 14.519 15.239 -0.720
NH3 Ammonia 1.385 2.103 -0.718
NH3 Ammonia 1.385 2.103 -0.718
CH3CONH2 Acetamide 4.963 5.670 -0.706
C3H7OC3H7 di-n-propyl ether 11.520 12.219 -0.700
PH3 Phosphine 3.537 4.237 -0.700
PH3 Phosphine 3.537 4.237 -0.700
C4H10O 2-Butanol, (.+/-.)- 7.870 8.570 -0.699
CH3CH2CH2CH3 Butane 7.323 8.020 -0.696
CH2CCH2 allene 5.000 5.690 -0.690
CH3CHCHCH3 2-Butene, (E)- 7.191 7.880 -0.689
C4H8O2 Ethyl acetate 7.934 8.620 -0.686
C5H11N Piperidine 9.635 10.320 -0.684
C3H5Cl 1-Propene, 3-chloro- 6.716 7.400 -0.684
CH3OH Methyl alcohol 2.528 3.210 -0.682
CH3OH Methyl alcohol 2.528 3.210 -0.682
SeF6 Selenium hexafluoride 4.640 5.320 -0.680
HCN Hydrogen cyanide 1.918 2.593 -0.675
HCN Hydrogen cyanide 1.918 2.593 -0.675
HCOOH Formic acid 2.645 3.319 -0.675
H2O Water 0.829 1.501 -0.672
C7H16 heptane 12.699 13.371 -0.671
H2CO Formaldehyde 2.099 2.770 -0.670
CH3CH(CH3)CH3 Isobutane 7.340 8.009 -0.669
CH3CH(CH3)CH3 Isobutane 7.340 8.009 -0.669
C4H10O Ethoxy ethane 8.070 8.730 -0.660
C3H6O3 1,3,5-Trioxane 6.368 7.020 -0.652
GeF4 Germanium tetrafluoride 3.402 4.050 -0.648
C4H5N (E)-2-Butenenitrile 7.559 8.201 -0.642
CH3NH2 methyl amine 3.117 3.754 -0.637
CH3NH2 methyl amine 3.117 3.754 -0.637
CH3COCH3 Acetone 5.641 6.270 -0.629
PF5 Phosphorus pentafluoride 3.032 3.650 -0.618
C3H7ONO Propyl nitrite 7.887 8.500 -0.613
C3H7OH 1-Propanol 6.071 6.670 -0.598
C4H8O2 1,4-Dioxane 7.838 8.430 -0.592
C5H9N Propanenitrile, 2,2-dimethyl- 8.999 9.591 -0.591
O2 Oxygen diatomic 0.972 1.562 -0.590
O2 Oxygen diatomic 0.972 1.562 -0.590
BF3 Borane, trifluoro- 1.833 2.420 -0.586
C3H7OC3H7 di-n-propyl ether 11.635 12.219 -0.584
CO2 Carbon dioxide 1.931 2.507 -0.576
CO2 Carbon dioxide 1.931 2.507 -0.576
NO Nitric oxide 1.125 1.698 -0.573
NO Nitric oxide 1.125 1.698 -0.573
C2H5SC2H5 Diethyl sulfide 9.981 10.549 -0.568
CH3CN Acetonitrile 3.715 4.280 -0.564
C3H7ONO Propyl nitrite 7.962 8.500 -0.538
CH3F Methyl fluoride 2.004 2.540 -0.536
CH3F Methyl fluoride 2.005 2.540 -0.535
C2H6 Ethane 3.706 4.226 -0.521
C6H5CN phenyl cyanide 11.461 11.981 -0.519
CH3CHOHCH3 Isopropyl alcohol 6.155 6.670 -0.515
F2 Fluorine diatomic 0.655 1.160 -0.505
F2 Fluorine diatomic 0.655 1.160 -0.505
CH3NHCH3 Dimethylamine 4.972 5.447 -0.475
FCN Cyanogen fluoride 2.094 2.550 -0.456
C2H6 Ethane 3.782 4.226 -0.444
CH4 Methane 2.024 2.448 -0.424
CH4 Methane 2.025 2.448 -0.423
HF Hydrogen fluoride 0.379 0.800 -0.421
HF Hydrogen fluoride 0.379 0.800 -0.421
CO Carbon monoxide 1.542 1.953 -0.411
CO Carbon monoxide 1.542 1.953 -0.411
N2 Nitrogen diatomic 1.303 1.710 -0.407
N2 Nitrogen diatomic 1.303 1.710 -0.407
N2 Nitrogen diatomic 1.303 1.710 -0.407
C3H8 Propane 5.559 5.921 -0.363
C3H2N2 Malononitrile 5.454 5.790 -0.336
CH3CHO Acetaldehyde 3.955 4.278 -0.323
N(CH3)3 Trimethylamine 6.855 7.076 -0.221
CO Carbon monoxide 1.742 1.953 -0.211
C12H10 biphenyl 19.574 19.640 -0.067
C5H8 Spiropentane 8.063 8.049 0.014
C5H12 Butane, 2-methyl- 9.049 8.770 0.279
C10H8 Azulene 17.406 15.520 1.886
CaO Calcium monoxide 7.447 2.841 4.606
MgO magnesium oxide 7.017 1.750 5.267