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 B3LYP/cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 4.677    
NaLi lithium sodium 31.525 39.999 -8.474
Li Lithium atom 20.879 24.330 -3.451
CH3CHClCH2CH3 Butane, 2-chloro- 9.196 12.499 -3.304
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.228 11.301 -2.073
CSe2 Carbon diselenide 9.377 11.269 -1.893
PBr3 Phosphorus tribromide 12.506 14.380 -1.874
C16H10 Pyrene 27.914 29.720 -1.806
CS2 Carbon disulfide 6.993 8.749 -1.756
CHBr3 bromoform 10.088 11.840 -1.752
CH2CHCHCH2 1,3-Butadiene 7.132 8.881 -1.748
PCl3 Phosphorus trichloride 8.915 10.634 -1.719
C5H12O 1-Pentanol 9.956 11.581 -1.625
AsCl3 Arsenous trichloride 9.792 11.370 -1.578
BCl3 Borane, trichloro- 7.154 8.700 -1.546
CH2Cl2 Methylene chloride 5.291 6.659 -1.368
CH2ClCHCl2 1,1,2-trichloroethane 8.902 10.260 -1.358
GeCl4 Germanium Tetrachloride 11.145 12.490 -1.345
CCl3CHO trichloroacetaldehyde 9.157 10.500 -1.344
C14H10 Anthracene 25.359 26.700 -1.341
(CH3)3CC(CH3)3 tetramethylbutane 14.347 15.610 -1.263
CH2CHCHCH2 1,3-Butadiene 7.624 8.881 -1.257
SiCl4 Silane, tetrachloro- 10.028 11.269 -1.241
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.177 8.401 -1.224
CHFCl2 fluorodichloromethane 5.393 6.611 -1.217
CCl4 Carbon tetrachloride 8.810 10.002 -1.192
Cl2 Chlorine diatomic 3.419 4.610 -1.191
Cl2 Chlorine diatomic 3.420 4.610 -1.190
BrCN Cyanogen bromide 4.643 5.824 -1.181
CCl2O Phosgene 5.622 6.790 -1.168
CH3CCl3 Ethane, 1,1,1-trichloro- 8.965 10.120 -1.155
H2Se Hydrogen selenide 3.630 4.770 -1.140
CFCl3 Trichloromonofluoromethane 7.110 8.249 -1.140
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.893 8.030 -1.138
PF3 Phosphorus trifluoride 3.280 4.414 -1.134
Br2 Bromine diatomic 5.302 6.431 -1.129
CHCl3 Chloroform 7.034 8.129 -1.095
C2H4S Thiirane 5.838 6.910 -1.072
CH3Br methyl bromide 4.553 5.610 -1.057
CH3CH2Cl Ethyl chloride 5.555 6.590 -1.035
HBr hydrogen bromide 2.582 3.616 -1.034
C2H6O2S Dimethyl sulfone 7.384 8.401 -1.017
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.495 6.499 -1.005
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.152 8.150 -0.998
C6H5CHO benzaldehyde 11.820 12.800 -0.980
C6H5OCH3 Anisole 12.125 13.100 -0.974
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.526 6.499 -0.974
O3 Ozone 2.117 3.079 -0.962
CH3SCH3 Dimethyl sulfide 6.608 7.550 -0.942
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.061 8.000 -0.940
CF2Cl2 difluorodichloromethane 5.432 6.370 -0.938
CH3CHCl2 Ethane, 1,1-dichloro- 7.226 8.161 -0.935
CHClCCl2 Trichloroethylene 8.818 9.751 -0.932
CF3Br Bromotrifluoromethane 4.720 5.650 -0.930
C5H11Cl Pentane, 1-chloro- 11.080 12.000 -0.920
C10H8 naphthalene 16.490 17.400 -0.910
C5H12 Propane, 2,2-dimethyl- 9.347 10.240 -0.892
C5H5N Pyridine 8.601 9.493 -0.892
OCS Carbonyl sulfide 4.199 5.090 -0.891
Cl Chlorine atom 1.309 2.180 -0.871
Cl Chlorine atom 1.309 2.180 -0.871
C6H5F Fluorobenzene 9.338 10.200 -0.862
CH2CCl2 Ethene, 1,1-dichloro- 6.977 7.830 -0.853
H2S Hydrogen sulfide 2.785 3.631 -0.845
H2S Hydrogen sulfide 2.785 3.631 -0.845
CH3CH2SH ethanethiol 6.536 7.380 -0.844
CF3Cl Methane, chlorotrifluoro- 3.814 4.650 -0.836
C2H8N2 Ethylenediamine 6.386 7.200 -0.814
C6H5OH phenol 10.102 10.909 -0.808
C4H5N Pyrrole 7.141 7.940 -0.799
SeF6 Selenium hexafluoride 4.523 5.320 -0.797
CH2ClCH2OH 2-Chloroethanol 6.086 6.880 -0.794
C4H4O Furan 6.437 7.230 -0.793
CH3CH2SH ethanethiol 6.600 7.380 -0.779
CH2FCl fluorochloromethane 3.731 4.509 -0.778
C6H4O2 parabenzoquinone 10.454 11.229 -0.775
CH2CO Ketene 3.631 4.400 -0.769
CH3Cl Methyl chloride 3.656 4.416 -0.760
C3H8O2 Methane, dimethoxy- 6.941 7.700 -0.759
C6H10O cyclohexanone 10.306 11.061 -0.754
C6H5CHCH2 Styrene 13.660 14.409 -0.749
CH3CH(NH2)CH3 2-Propanamine 7.027 7.769 -0.743
C6H15N triethylamine 12.637 13.380 -0.743
HCl Hydrogen chloride 1.775 2.515 -0.740
HCl Hydrogen chloride 1.775 2.515 -0.740
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.276 8.000 -0.724
CH3CCH propyne 4.829 5.550 -0.721
C5H8O Cyclopentanone 8.533 9.250 -0.717
SO2 Sulfur dioxide 3.168 3.882 -0.714
NH2CH2CH2CH3 1-Propanamine 6.998 7.700 -0.702
NO2 Nitrogen dioxide 2.210 2.910 -0.700
NO2 Nitrogen dioxide 2.210 2.910 -0.700
NO2 Nitrogen dioxide 2.210 2.910 -0.700
Ar Argon atom 0.982 1.664 -0.682
N2H4 Hydrazine 2.793 3.460 -0.667
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.217 9.879 -0.662
CH3CH2COOH Propanoic Acid 6.304 6.960 -0.656
C6H6 Benzene 9.304 9.959 -0.656
SF6 Sulfur Hexafluoride 3.841 4.490 -0.649
CH3SOCH3 Dimethyl sulfoxide 7.324 7.969 -0.645
CHF2Cl difluorochloromethane 3.798 4.440 -0.641
NF3 Nitrogen trifluoride 2.171 2.810 -0.639
C5H10 2-Pentene, (E)- 9.204 9.839 -0.636
CH3CH2NH2 Ethylamine 5.240 5.870 -0.630
C2N2 Cyanogen 4.393 5.015 -0.622
C2N2 Cyanogen 4.393 5.015 -0.622
C6H12 hex-1-ene 11.029 11.650 -0.621
N2O Nitrous oxide 2.378 2.998 -0.620
N2O Nitrous oxide 2.378 2.998 -0.620
C2H6O2 1,2-Ethanediol 5.090 5.710 -0.620
C2H2 Acetylene 2.867 3.487 -0.620
C9H20 Nonane 16.751 17.370 -0.620
C4H4O2 2-Oxetanone, 4-methylene- 7.389 8.000 -0.611
CH2CHCHO Acrolein 5.769 6.379 -0.611
CH3NO2 Methane, nitro- 4.193 4.800 -0.607
C5H10 Cyclopentane 8.565 9.170 -0.605
C2H4 Ethylene 3.584 4.188 -0.604
C2H4 Ethylene 3.584 4.188 -0.604
C4H6O2 2,3-Butanedione 7.597 8.201 -0.603
C3H7NO dimethylformamide 7.207 7.809 -0.603
C3H7NO dimethylformamide 7.207 7.809 -0.603
CH3COCH2CH3 2-Butanone 7.589 8.190 -0.602
CHOCHCHCH3 2-Butenal 7.907 8.500 -0.593
C6H5Cl chlorobenzene 11.272 11.861 -0.588
CH3COOH Acetic acid 4.566 5.149 -0.584
C4H10O Methyl propyl ether 8.278 8.860 -0.582
GeF4 Germanium tetrafluoride 3.470 4.050 -0.580
C5H11N Piperidine 9.742 10.320 -0.577
CH3CCCH3 2-Butyne 6.907 7.480 -0.573
CH2CHCH2CH2CH3 1-pentene 9.080 9.650 -0.570
CHOCH2CH2CH3 Butanal 7.619 8.180 -0.561
CHONH2 formamide 3.522 4.080 -0.558
CHONH2 formamide 3.522 4.080 -0.558
C2H4O Ethylene oxide 3.873 4.431 -0.557
CHONH2 formamide 3.527 4.080 -0.553
C3H6 Cyclopropane 5.093 5.640 -0.547
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.508 8.049 -0.541
Si2H6 disilane 8.875 9.410 -0.535
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.347 7.880 -0.534
C5H10O 2-Pentanone 9.397 9.930 -0.533
C6H5CH3 toluene 11.332 11.861 -0.528
C4H4S Thiophene 8.484 9.010 -0.525
CH3CH2OH Ethanol 4.591 5.112 -0.522
C6H10 1-Hexyne 10.381 10.900 -0.520
CH2F2 Methane, difluoro- 2.241 2.761 -0.519
CH3CH2CHO Propanal 5.832 6.350 -0.517
CHF3 Methane, trifluoro- 2.286 2.801 -0.515
C4H8O Furan, tetrahydro- 7.366 7.880 -0.514
C5H12O Propane, 1-ethoxy- 10.169 10.680 -0.511
CF4 Carbon tetrafluoride 2.319 2.824 -0.506
C5H11N Piperidine 9.815 10.320 -0.504
C3H8O3 1,2,3-Propanetriol 7.357 7.860 -0.502
CH3OCH3 Dimethyl ether 4.658 5.160 -0.502
O2 Oxygen diatomic 1.060 1.562 -0.502
CH2CHCH3 Propene 5.494 5.990 -0.496
CH3CH2CH2CH3 Butane 7.538 8.020 -0.482
CH2CHCH2CH3 1-Butene 7.351 7.830 -0.479
H2CO Formaldehyde 2.291 2.770 -0.478
H2CO Formaldehyde 2.292 2.770 -0.478
C5H12 Pentane 9.405 9.879 -0.475
C Carbon atom 1.286 1.760 -0.474
NH3 Ammonia 1.634 2.103 -0.469
NH3 Ammonia 1.634 2.103 -0.469
HCN Hydrogen cyanide 2.126 2.593 -0.467
HCN Hydrogen cyanide 2.126 2.593 -0.467
CH3CONH2 Acetamide 5.204 5.670 -0.466
CH3COOCH3 methyl acetate 6.347 6.811 -0.464
CH3OCHO methyl formate 4.587 5.050 -0.463
CH2CHCH2CH2CH3 1-pentene 9.187 9.650 -0.463
C3H7ONO Propyl nitrite 8.037 8.500 -0.463
HCOOH Formic acid 2.859 3.319 -0.460
CH3CF3 Ethane, 1,1,1-trifluoro- 3.947 4.400 -0.453
C6H5NO2 Nitrobenzene 11.810 12.259 -0.449
H2O Water 1.053 1.501 -0.448
SiF4 Silicon tetrafluoride 2.878 3.319 -0.441
B Boron atom 2.590 3.030 -0.440
C4H10O 2-Butanol, (.+/-.)- 8.136 8.570 -0.434
O2 Oxygen diatomic 1.131 1.562 -0.431
O2 Oxygen diatomic 1.131 1.562 -0.431
C4H8O2 1,4-Dioxane 8.003 8.430 -0.428
CH3COCH3 Acetone 5.842 6.270 -0.428
CH3OH Methyl alcohol 2.786 3.210 -0.424
CH3OH Methyl alcohol 2.786 3.210 -0.423
C4H10O 1-Butanol 8.146 8.570 -0.423
CH3CH2CH2CH3 Butane 7.605 8.020 -0.414
CH3CH(CH3)CH3 Isobutane 7.595 8.009 -0.414
CH3CH(CH3)CH3 Isobutane 7.595 8.009 -0.414
NO Nitric oxide 1.285 1.698 -0.414
NO Nitric oxide 1.285 1.698 -0.414
C6H14 Hexane 11.224 11.630 -0.406
O Oxygen atom 0.398 0.802 -0.404
C4H8O2 Ethyl acetate 8.220 8.620 -0.400
C6H4Cl2 1,3-dichlorobenzene 13.336 13.729 -0.393
C4H5N (E)-2-Butenenitrile 7.809 8.201 -0.392
BF3 Borane, trifluoro- 2.030 2.420 -0.390
H Hydrogen atom 0.281 0.667 -0.386
H Hydrogen atom 0.281 0.667 -0.386
N Nitrogen atom 0.720 1.100 -0.380
CH3CHCHCH3 2-Butene, (E)- 7.501 7.880 -0.379
SiH4 Silane 4.402 4.777 -0.375
SiH4 Silane 4.402 4.777 -0.375
C3H6O3 1,3,5-Trioxane 6.648 7.020 -0.372
CO2 Carbon dioxide 2.139 2.507 -0.369
CO2 Carbon dioxide 2.139 2.507 -0.369
PF5 Phosphorus pentafluoride 3.282 3.650 -0.367
C3H7ONO Propyl nitrite 8.134 8.500 -0.366
CH3NH2 methyl amine 3.390 3.754 -0.364
CH3NH2 methyl amine 3.390 3.754 -0.364
C4H10O Ethoxy ethane 8.367 8.730 -0.363
C3H7OC3H7 di-n-propyl ether 11.859 12.219 -0.360
F2 Fluorine diatomic 0.809 1.160 -0.351
F2 Fluorine diatomic 0.809 1.160 -0.351
C8H18 Octane 14.900 15.239 -0.339
C5H9N Propanenitrile, 2,2-dimethyl- 9.252 9.591 -0.339
HCOOC2H5 Ethyl formate 6.549 6.880 -0.331
CH2CCH2 allene 5.368 5.690 -0.322
C3H7OH 1-Propanol 6.353 6.670 -0.317
F Fluorine atom 0.240 0.557 -0.317
F Fluorine atom 0.240 0.557 -0.317
CH3CN Acetonitrile 3.963 4.280 -0.316
C7H16 heptane 13.055 13.371 -0.315
CH3F Methyl fluoride 2.227 2.540 -0.313
CH3F Methyl fluoride 2.227 2.540 -0.313
C4H2 Diacetylene 6.517 6.811 -0.294
C4H2 Diacetylene 6.517 6.811 -0.294
PH3 Phosphine 3.950 4.237 -0.287
PH3 Phosphine 3.950 4.237 -0.287
CH3CHOHCH3 Isopropyl alcohol 6.393 6.670 -0.277
N2 Nitrogen diatomic 1.435 1.710 -0.275
N2 Nitrogen diatomic 1.435 1.710 -0.275
N2 Nitrogen diatomic 1.435 1.710 -0.275
CO Carbon monoxide 1.685 1.953 -0.268
CO Carbon monoxide 1.685 1.953 -0.268
HF Hydrogen fluoride 0.539 0.800 -0.261
HF Hydrogen fluoride 0.539 0.800 -0.261
FCN Cyanogen fluoride 2.304 2.550 -0.246
FCN Cyanogen fluoride 2.304 2.550 -0.246
C3H7OC3H7 di-n-propyl ether 11.980 12.219 -0.239
C2H6 Ethane 3.994 4.226 -0.232
Ne Neon atom 0.155 0.381 -0.226
Ne Neon atom 0.155 0.381 -0.226
C3H5Cl 1-Propene, 3-chloro- 7.202 7.400 -0.198
HD Deuterium hydride 0.597 0.791 -0.194
H2 Hydrogen diatomic 0.597 0.787 -0.191
H2 Hydrogen diatomic 0.597 0.787 -0.191
C2H6 Ethane 4.036 4.226 -0.191
D2 Deuterium diatomic 0.597 0.783 -0.186
CH4 Methane 2.262 2.448 -0.186
CH4 Methane 2.262 2.448 -0.186
CH3NHCH3 Dimethylamine 5.269 5.447 -0.178
C6H5CN phenyl cyanide 11.828 11.981 -0.153
CH3CHO Acetaldehyde 4.130 4.278 -0.148
He Helium atom 0.095 0.208 -0.113
C3H8 Propane 5.819 5.921 -0.103
C2H5SC2H5 Diethyl sulfide 10.460 10.549 -0.090
H2+ Hydrogen cation 0.408 0.469 -0.062
H2+ Hydrogen cation 0.408 0.469 -0.062
C3H2N2 Malononitrile 5.734 5.790 -0.056
CO Carbon monoxide 1.961 1.953 0.008
N(CH3)3 Trimethylamine 7.170 7.076 0.094
C5H8 Spiropentane 8.272 8.049 0.223
C12H10 biphenyl 19.986 19.640 0.345
C5H12 Butane, 2-methyl- 9.344 8.770 0.574
C10H8 Azulene 18.001 15.520 2.481
MgO magnesium oxide 7.310 1.750 5.560