National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for LSDA/3-21G

species name calculated experimental difference
C4H8O2 Butanoic acid 6.704    
NaLi lithium sodium 33.547 39.999 -6.453
C16H10 Pyrene 24.026 29.720 -5.694
C24H12 Coronene 37.882 42.499 -4.617
TiCl4 Titanium tetrachloride 10.487 15.001 -4.513
CH2ClCH2CH3 Propane, 1-chloro- 5.983 10.000 -4.017
CH2ClCH2CH3 Propane, 1-chloro- 6.042 10.000 -3.958
(CH3)3CC(CH3)3 tetramethylbutane 12.060 15.610 -3.550
Br2 Bromine diatomic 2.956 6.431 -3.475
C10H22 Decane 15.750 19.100 -3.349
BCl3 Borane, trichloro- 5.421 8.700 -3.279
C2H3Br vinyl bromide 4.345 7.590 -3.245
C9H20 Nonane 14.156 17.370 -3.214
CH2CHCHCH2 1,3-Butadiene 5.684 8.881 -3.196
GeCl4 Germanium Tetrachloride 9.433 12.490 -3.057
C5H11Cl Pentane, 1-chloro- 9.130 12.000 -2.870
C6H15N triethylamine 10.539 13.380 -2.841
SiCl4 Silane, tetrachloro- 8.553 11.269 -2.716
BrCN Cyanogen bromide 3.108 5.824 -2.715
C6H5F Fluorobenzene 7.543 10.200 -2.657
C5H12 Propane, 2,2-dimethyl- 7.726 10.240 -2.513
C6H12 hex-1-ene 9.172 11.650 -2.479
HBr hydrogen bromide 1.165 3.616 -2.450
PCl3 Phosphorus trichloride 8.203 10.634 -2.431
H2Se Hydrogen selenide 2.349 4.770 -2.422
H2Se Hydrogen selenide 2.349 4.770 -2.422
C4H5N Pyrrole 5.521 7.940 -2.418
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.483 9.879 -2.396
C6H10 1-Hexyne 8.511 10.900 -2.389
Cl2 Chlorine diatomic 2.337 4.610 -2.273
C3H7OC3H7 di-n-propyl ether 10.028 12.219 -2.191
C5H10 2-Pentene, (E)- 7.671 9.839 -2.168
C2H4S Thiirane 4.775 6.910 -2.135
CH3CH2CH2CN Butanenitrile 6.268 8.400 -2.132
C5H12O Propane, 1-ethoxy- 8.566 10.680 -2.114
CH3CH2SH ethanethiol 5.268 7.380 -2.112
CHCCH2CH3 1-Butyne 5.304 7.410 -2.106
C3H7OC3H7 di-n-propyl ether 10.127 12.219 -2.092
C3H4N2 1H-Imidazole 5.016 7.090 -2.074
C5H8O Cyclopentanone 7.211 9.250 -2.039
C4H6O2 2,3-Butanedione 6.180 8.201 -2.020
NH2CH2CH2CH3 1-Propanamine 5.689 7.700 -2.011
C5H10 Cyclopentane 7.190 9.170 -1.980
C4H2 Diacetylene 4.841 6.811 -1.970
C4H2 Diacetylene 4.841 6.811 -1.970
CHOCHCHCH3 2-Butenal 6.563 8.500 -1.937
C4H6O2 2,3-Butanedione 6.280 8.201 -1.921
C4H6O2 2,3-Butanedione 6.282 8.201 -1.919
C5H9N Propanenitrile, 2,2-dimethyl- 7.689 9.591 -1.902
OCS Carbonyl sulfide 3.213 5.090 -1.877
BeH2 beryllium dihydride 2.481 4.340 -1.859
BeH2 beryllium dihydride 2.481 4.340 -1.859
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.198 8.049 -1.851
Si2H6 disilane 7.562 9.410 -1.848
C4H4O2 2-Oxetanone, 4-methylene- 6.160 8.000 -1.841
CH3CH2COOH Propanoic Acid 5.124 6.960 -1.836
C4H10O 2-Butanol, (.+/-.)- 6.757 8.570 -1.813
PF3 Phosphorus trifluoride 2.648 4.414 -1.767
CH3CCCH3 2-Butyne 5.715 7.480 -1.766
C4H8O2 Ethyl acetate 6.855 8.620 -1.765
C4H10O 1-Butanol 6.822 8.570 -1.748
C4H5N (E)-2-Butenenitrile 6.478 8.201 -1.723
CH2CO Ketene 2.707 4.400 -1.693
CH3CHCHCH3 2-Butene, (E)- 6.192 7.880 -1.688
H2S Hydrogen sulfide 1.961 3.631 -1.670
H2S Hydrogen sulfide 1.961 3.631 -1.670
CH2FCl fluorochloromethane 2.844 4.509 -1.666
C3H7ONO Propyl nitrite 6.844 8.500 -1.656
C2N2 Cyanogen 3.417 5.015 -1.598
C2N2 Cyanogen 3.417 5.015 -1.598
HCl Hydrogen chloride 0.945 2.515 -1.570
HCl Hydrogen chloride 0.945 2.515 -1.570
Xe Xenon atom 2.449 4.005 -1.556
C3H7ONO Propyl nitrite 7.005 8.500 -1.495
CH2CCH2 allene 4.206 5.690 -1.484
O3 Ozone 1.607 3.079 -1.472
O3 Ozone 1.607 3.079 -1.472
CHONH2 formamide 2.641 4.080 -1.439
CHONH2 formamide 2.641 4.080 -1.439
CH3CF3 Ethane, 1,1,1-trifluoro- 3.005 4.400 -1.394
SiH4 Silane 3.439 4.777 -1.339
SiH4 Silane 3.439 4.777 -1.339
NO2 Nitrogen dioxide 1.588 2.910 -1.323
NO2 Nitrogen dioxide 1.588 2.910 -1.323
GeF4 Germanium tetrafluoride 2.789 4.050 -1.261
N2O Nitrous oxide 1.753 2.998 -1.245
N2O Nitrous oxide 1.753 2.998 -1.245
SO2 Sulfur dioxide 2.652 3.882 -1.231
NH3 Ammonia 0.923 2.103 -1.179
NH3 Ammonia 0.923 2.103 -1.179
PH3 Phosphine 3.076 4.237 -1.161
PH3 Phosphine 3.076 4.237 -1.161
C3H8 Propane 4.775 5.921 -1.147
SF6 Sulfur Hexafluoride 3.346 4.490 -1.144
NF3 Nitrogen trifluoride 1.701 2.810 -1.109
HCN Hydrogen cyanide 1.532 2.593 -1.061
SiF4 Silicon tetrafluoride 2.259 3.319 -1.061
C2H6 Ethane 3.181 4.226 -1.045
BF3 Borane, trifluoro- 1.422 2.420 -0.998
PF5 Phosphorus pentafluoride 2.661 3.650 -0.989
CH3OH Methyl alcohol 2.224 3.210 -0.985
C2H6 Ethane 3.259 4.226 -0.967
H2O Water 0.640 1.501 -0.861
H2O Water 0.640 1.501 -0.861
FCN Cyanogen fluoride 1.690 2.550 -0.860
NO Nitric oxide 0.877 1.698 -0.821
NO Nitric oxide 0.877 1.698 -0.821
O2 Oxygen diatomic 0.768 1.562 -0.794
O2 Oxygen diatomic 0.768 1.562 -0.794
CH3F Methyl fluoride 1.759 2.540 -0.781
CH3F Methyl fluoride 1.759 2.540 -0.781
F2 Fluorine diatomic 0.451 1.160 -0.709
F2 Fluorine diatomic 0.451 1.160 -0.709
CO Carbon monoxide 1.260 1.953 -0.693
CO Carbon monoxide 1.260 1.953 -0.693
N2 Nitrogen diatomic 1.029 1.710 -0.681
N2 Nitrogen diatomic 1.029 1.710 -0.681
N2 Nitrogen diatomic 1.029 1.710 -0.681
B3N3H6 borazine 7.345 8.000 -0.656
HF Hydrogen fluoride 0.261 0.800 -0.539
HF Hydrogen fluoride 0.261 0.800 -0.539
C10H8 Azulene 15.069 15.520 -0.451
Be Beryllium atom 5.897 5.600 0.297
Be Beryllium atom 5.897 5.600 0.297
MgO magnesium oxide 6.518 1.750 4.768
CaO Calcium monoxide 11.535 2.841 8.695