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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 PBEPBE/3-21G

species name calculated experimental difference
HCCCl Chloroacetylene 3.240    
NaLi lithium sodium 34.001 39.999 -5.999
C16H10 Pyrene 24.494 29.720 -5.226
CH3CHClCH2CH3 Butane, 2-chloro- 7.547 12.499 -4.952
CHBr3 bromoform 7.055 11.840 -4.785
C14H10 Anthracene 22.172 26.700 -4.528
TiCl4 Titanium tetrachloride 10.835 15.001 -4.166
CSe2 Carbon diselenide 7.108 11.269 -4.162
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.638 11.301 -3.663
PBr3 Phosphorus tribromide 10.765 14.380 -3.615
HI Hydrogen iodide 1.940 5.453 -3.513
(CH3)3CC(CH3)3 tetramethylbutane 12.125 15.610 -3.485
CH3I methyl iodide 3.919 7.325 -3.406
C10H8 naphthalene 14.009 17.400 -3.391
Br2 Bromine diatomic 3.080 6.431 -3.351
BCl3 Borane, trichloro- 5.523 8.700 -3.177
C5H12O 1-Pentanol 8.444 11.581 -3.137
CH2CHCHCH2 1,3-Butadiene 5.749 8.881 -3.131
C9H20 Nonane 14.296 17.370 -3.074
GeCl4 Germanium Tetrachloride 9.429 12.490 -3.062
CS2 Carbon disulfide 5.710 8.749 -3.039
CH2ClCHCl2 1,1,2-trichloroethane 7.241 10.260 -3.020
C6H5CHCH2 Styrene 11.484 14.409 -2.926
C6H5CHO benzaldehyde 9.889 12.800 -2.911
C6H5OCH3 Anisole 10.239 13.100 -2.860
C6H4Cl2 1,3-dichlorobenzene 10.882 13.729 -2.847
CH3CCl3 Ethane, 1,1,1-trichloro- 7.324 10.120 -2.796
CHClCCl2 Trichloroethylene 6.957 9.751 -2.793
CCl3CHO trichloroacetaldehyde 7.714 10.500 -2.786
C6H15N triethylamine 10.610 13.380 -2.770
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.262 8.030 -2.768
C5H11Cl Pentane, 1-chloro- 9.278 12.000 -2.722
CCl4 Carbon tetrachloride 7.284 10.002 -2.719
CH2CHCHCH2 1,3-Butadiene 6.175 8.881 -2.706
C6H5Cl chlorobenzene 9.178 11.861 -2.683
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.743 8.401 -2.657
BrCN Cyanogen bromide 3.172 5.824 -2.652
AsCl3 Arsenous trichloride 8.749 11.370 -2.621
C6H5NH2 aniline 8.975 11.581 -2.605
CH3Br methyl bromide 3.018 5.610 -2.592
CH2Cl2 Methylene chloride 4.078 6.659 -2.581
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.580 8.150 -2.570
C8H18 Octane 12.682 15.239 -2.557
C6H5OH phenol 8.353 10.909 -2.557
C12H10 biphenyl 17.091 19.640 -2.549
CHCl3 Chloroform 5.642 8.129 -2.487
C5H12 Propane, 2,2-dimethyl- 7.754 10.240 -2.486
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.522 8.000 -2.478
SiCl4 Silane, tetrachloro- 8.803 11.269 -2.467
C6H4O2 parabenzoquinone 8.763 11.229 -2.466
C5H5N Pyridine 7.030 9.493 -2.464
CF3Br Bromotrifluoromethane 3.197 5.650 -2.453
HBr hydrogen bromide 1.172 3.616 -2.444
C6H5CH3 toluene 9.423 11.861 -2.438
CFCl3 Trichloromonofluoromethane 5.823 8.249 -2.426
C6H12 hex-1-ene 9.245 11.650 -2.405
H2Se Hydrogen selenide 2.367 4.770 -2.403
CH2CCl2 Ethene, 1,1-dichloro- 5.431 7.830 -2.399
CH3CHCl2 Ethane, 1,1-dichloro- 5.786 8.161 -2.375
C6H6 Benzene 7.603 9.959 -2.356
C4H5N Pyrrole 5.597 7.940 -2.343
C6H10 1-Hexyne 8.575 10.900 -2.326
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.560 9.879 -2.319
CHFCl2 fluorodichloromethane 4.298 6.611 -2.312
C7H16 heptane 11.074 13.371 -2.296
C6H5NO2 Nitrobenzene 10.011 12.259 -2.248
CCl2O Phosgene 4.569 6.790 -2.220
Cl2 Chlorine diatomic 2.413 4.610 -2.197
Cl2 Chlorine diatomic 2.415 4.610 -2.195
CH3CH2Cl Ethyl chloride 4.401 6.590 -2.189
C6H10O cyclohexanone 8.894 11.061 -2.166
PCl3 Phosphorus trichloride 8.478 10.634 -2.156
C6H14 Hexane 9.479 11.630 -2.150
C5H10 2-Pentene, (E)- 7.694 9.839 -2.146
CH2CHCH2CH2CH3 1-pentene 7.510 9.650 -2.140
CH3SCH3 Dimethyl sulfide 5.422 7.550 -2.128
C4H4O Furan 5.102 7.230 -2.128
C5H10O 3-Pentanone 7.803 9.930 -2.127
C3H7OC3H7 di-n-propyl ether 10.103 12.219 -2.117
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.418 6.499 -2.082
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.431 6.499 -2.068
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.933 8.000 -2.068
C2H8N2 Ethylenediamine 5.135 7.200 -2.065
CH3CH2SH ethanethiol 5.320 7.380 -2.059
C2H4S Thiirane 4.855 6.910 -2.055
C6H5CN phenyl cyanide 9.931 11.981 -2.050
CF2Cl2 difluorodichloromethane 4.327 6.370 -2.044
CH3CH2SH ethanethiol 5.341 7.380 -2.038
C5H12O Propane, 1-ethoxy- 8.649 10.680 -2.031
C4H4S Thiophene 6.985 9.010 -2.024
CH2CHCH2CH2CH3 1-pentene 7.629 9.650 -2.020
CH3CH(NH2)CH3 2-Propanamine 5.784 7.769 -1.985
C5H12 Pentane 7.894 9.879 -1.985
C3H7OC3H7 di-n-propyl ether 10.237 12.219 -1.982
C5H11N Piperidine 8.338 10.320 -1.981
CH2ClCH2OH 2-Chloroethanol 4.901 6.880 -1.979
C5H8O Cyclopentanone 7.300 9.250 -1.950
NH2CH2CH2CH3 1-Propanamine 5.757 7.700 -1.943
C4H6O2 2,3-Butanedione 6.279 8.201 -1.922
C4H2 Diacetylene 4.889 6.811 -1.921
C4H2 Diacetylene 4.889 6.811 -1.921
C5H11N Piperidine 8.410 10.320 -1.909
CH3COCH2CH3 2-Butanone 6.291 8.190 -1.899
C4H10O Methyl propyl ether 6.964 8.860 -1.896
CHOCHCHCH3 2-Butenal 6.608 8.500 -1.892
Si2H6 disilane 7.543 9.410 -1.867
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.025 7.880 -1.855
C4H6O2 2,3-Butanedione 6.349 8.201 -1.852
CHOCH2CH2CH3 Butanal 6.335 8.180 -1.845
C4H6O2 2,3-Butanedione 6.367 8.201 -1.834
C5H9N Propanenitrile, 2,2-dimethyl- 7.760 9.591 -1.831
C3H7NO dimethylformamide 5.980 7.809 -1.829
C3H7NO dimethylformamide 5.980 7.809 -1.829
OCS Carbonyl sulfide 3.261 5.090 -1.829
CH3CCH propyne 3.724 5.550 -1.826
CH2CHCH2CH3 1-Butene 6.021 7.830 -1.810
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.258 8.049 -1.792
CH3CCCH3 2-Butyne 5.697 7.480 -1.783
CF3Cl Methane, chlorotrifluoro- 2.874 4.650 -1.776
C4H10O 2-Butanol, (.+/-.)- 6.798 8.570 -1.772
CH3CH2COOH Propanoic Acid 5.194 6.960 -1.766
CH2CHCHO Acrolein 4.637 6.379 -1.742
CH3CH2CH2CH3 Butane 6.280 8.020 -1.740
C2H5SC2H5 Diethyl sulfide 8.816 10.549 -1.733
CH3CH(CH3)CH3 Isobutane 6.286 8.009 -1.724
CH3CH(CH3)CH3 Isobutane 6.286 8.009 -1.724
C4H4O2 2-Oxetanone, 4-methylene- 6.282 8.000 -1.719
C4H10O 1-Butanol 6.869 8.570 -1.701
PF3 Phosphorus trifluoride 2.718 4.414 -1.696
CH3CH2CH2CH3 Butane 6.331 8.020 -1.689
CH3Cl Methyl chloride 2.727 4.416 -1.689
CH3CHCHCH3 2-Butene, (E)- 6.200 7.880 -1.680
C4H5N (E)-2-Butenenitrile 6.523 8.201 -1.677
H2S Hydrogen sulfide 1.954 3.631 -1.676
H2S Hydrogen sulfide 1.954 3.631 -1.676
C3H8O3 1,2,3-Propanetriol 6.191 7.860 -1.669
CH2CO Ketene 2.737 4.400 -1.662
C4H10O Ethoxy ethane 7.074 8.730 -1.655
C3H8O2 Methane, dimethoxy- 6.045 7.700 -1.655
C4H8O2 Ethyl acetate 6.967 8.620 -1.653
CH3CH2NH2 Ethylamine 4.239 5.870 -1.630
CH2FCl fluorochloromethane 2.906 4.509 -1.604
SeF6 Selenium hexafluoride 3.737 5.320 -1.583
C2H2 Acetylene 1.906 3.487 -1.581
HCl Hydrogen chloride 0.943 2.515 -1.572
HCl Hydrogen chloride 0.943 2.515 -1.572
CH2CHCH3 Propene 4.423 5.990 -1.567
C4H8O Furan, tetrahydro- 6.315 7.880 -1.565
CH3CH2CHO Propanal 4.786 6.350 -1.563
CH3CONH2 Acetamide 4.110 5.670 -1.560
C2N2 Cyanogen 3.484 5.015 -1.530
C2N2 Cyanogen 3.484 5.015 -1.530
C3H7ONO Propyl nitrite 6.985 8.500 -1.515
C3H5Cl 1-Propene, 3-chloro- 5.891 7.400 -1.510
HCOOC2H5 Ethyl formate 5.383 6.880 -1.498
CH3COOCH3 methyl acetate 5.318 6.811 -1.492
CHF2Cl difluorochloromethane 2.957 4.440 -1.483
C4H8O2 1,4-Dioxane 6.950 8.430 -1.481
CH3COCH3 Acetone 4.801 6.270 -1.468
C2H6O2 1,2-Ethanediol 4.243 5.710 -1.467
CH3SOCH3 Dimethyl sulfoxide 6.503 7.969 -1.467
CH2CCH2 allene 4.226 5.690 -1.464
C3H6 Cyclopropane 4.185 5.640 -1.455
CH3COOH Acetic acid 3.697 5.149 -1.453
C2H4 Ethylene 2.742 4.188 -1.446
C2H4 Ethylene 2.742 4.188 -1.446
O3 Ozone 1.661 3.079 -1.419
N2H4 Hydrazine 2.044 3.460 -1.416
CHONH2 formamide 2.664 4.080 -1.416
CHONH2 formamide 2.664 4.080 -1.415
CHONH2 formamide 2.664 4.080 -1.415
GeF4 Germanium tetrafluoride 2.653 4.050 -1.397
SiH4 Silane 3.396 4.777 -1.381
SiH4 Silane 3.396 4.777 -1.381
CH3NO2 Methane, nitro- 3.419 4.800 -1.381
C3H6O3 1,3,5-Trioxane 5.639 7.020 -1.380
C2H6O2S Dimethyl sulfone 7.033 8.401 -1.367
CH3CHOHCH3 Isopropyl alcohol 5.303 6.670 -1.367
C3H7OH 1-Propanol 5.309 6.670 -1.361
C3H7ONO Propyl nitrite 7.158 8.500 -1.342
CH3OCH3 Dimethyl ether 3.826 5.160 -1.334
CH3CF3 Ethane, 1,1,1-trifluoro- 3.075 4.400 -1.325
CH3CH2OH Ethanol 3.794 5.112 -1.318
CH3OCHO methyl formate 3.741 5.050 -1.310
NO2 Nitrogen dioxide 1.641 2.910 -1.269
NO2 Nitrogen dioxide 1.641 2.910 -1.269
CF4 Carbon tetrafluoride 1.571 2.824 -1.254
N2O Nitrous oxide 1.787 2.998 -1.211
N2O Nitrous oxide 1.787 2.998 -1.211
N(CH3)3 Trimethylamine 5.865 7.076 -1.211
C2H4O Ethylene oxide 3.246 4.431 -1.184
PH3 Phosphine 3.059 4.237 -1.177
PH3 Phosphine 3.059 4.237 -1.177
SO2 Sulfur dioxide 2.708 3.882 -1.175
CH3NHCH3 Dimethylamine 4.293 5.447 -1.154
CHF3 Methane, trifluoro- 1.653 2.801 -1.148
C3H8 Propane 4.786 5.921 -1.135
HCOOH Formic acid 2.196 3.319 -1.123
C3H2N2 Malononitrile 4.670 5.790 -1.119
CH3CN Acetonitrile 3.176 4.280 -1.104
C5H8 Spiropentane 6.946 8.049 -1.104
CH3NH2 methyl amine 2.667 3.754 -1.086
CH3NH2 methyl amine 2.667 3.754 -1.086
NH3 Ammonia 1.023 2.103 -1.080
NH3 Ammonia 1.023 2.103 -1.080
HCN Hydrogen cyanide 1.550 2.593 -1.043
HCN Hydrogen cyanide 1.550 2.593 -1.043
CH2F2 Methane, difluoro- 1.723 2.761 -1.038
C2H6 Ethane 3.195 4.226 -1.031
NF3 Nitrogen trifluoride 1.801 2.810 -1.009
H2CO Formaldehyde 1.765 2.770 -1.005
SiF4 Silicon tetrafluoride 2.336 3.319 -0.983
CH3OH Methyl alcohol 2.229 3.210 -0.981
CH3OH Methyl alcohol 2.229 3.210 -0.980
C5H12 Butane, 2-methyl- 7.803 8.770 -0.966
C2H6 Ethane 3.265 4.226 -0.961
BF3 Borane, trifluoro- 1.462 2.420 -0.958
CH3CHO Acetaldehyde 3.334 4.278 -0.944
CO2 Carbon dioxide 1.588 2.507 -0.920
CO2 Carbon dioxide 1.588 2.507 -0.920
SF6 Sulfur Hexafluoride 3.599 4.490 -0.891
PF5 Phosphorus pentafluoride 2.784 3.650 -0.865
H2O Water 0.657 1.501 -0.844
FCN Cyanogen fluoride 1.730 2.550 -0.820
NO Nitric oxide 0.894 1.698 -0.804
NO Nitric oxide 0.894 1.698 -0.804
CH3F Methyl fluoride 1.757 2.540 -0.783
CH3F Methyl fluoride 1.757 2.540 -0.783
O2 Oxygen diatomic 0.791 1.562 -0.771
O2 Oxygen diatomic 0.791 1.562 -0.771
CH4 Methane 1.736 2.448 -0.712
CH4 Methane 1.736 2.448 -0.712
F2 Fluorine diatomic 0.472 1.160 -0.688
F2 Fluorine diatomic 0.472 1.160 -0.688
CO Carbon monoxide 1.270 1.953 -0.683
CO Carbon monoxide 1.270 1.953 -0.683
N2 Nitrogen diatomic 1.039 1.710 -0.671
N2 Nitrogen diatomic 1.039 1.710 -0.671
N2 Nitrogen diatomic 1.039 1.710 -0.671
HF Hydrogen fluoride 0.269 0.800 -0.532
HF Hydrogen fluoride 0.269 0.800 -0.532
CO Carbon monoxide 1.577 1.953 -0.376
C10H8 Azulene 15.343 15.520 -0.177
MgO magnesium oxide 6.974 1.750 5.224
CaO Calcium monoxide 13.070 2.841 10.230