National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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    
C60 Buckminsterfullerene 65.567 79.000 -13.432
NaLi lithium sodium 33.726 39.999 -6.274
NaLi lithium sodium 33.726 39.999 -6.274
ClF3 Chlorine trifluoride 2.562 7.483 -4.922
SiH3Cl chlorosilane 4.479 9.113 -4.634
ClF3 Chlorine trifluoride 2.915 7.483 -4.568
PBr3 Phosphorus tribromide 10.088 14.380 -4.292
CH2ClCH2CH3 Propane, 1-chloro- 5.983 10.000 -4.017
CH2ClCH2CH3 Propane, 1-chloro- 6.042 10.000 -3.958
TiCl4 Titanium tetrachloride 11.044 15.001 -3.957
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.127 17.886 -3.759
(CH3)3CC(CH3)3 tetramethylbutane 12.060 15.610 -3.550
CSe2 Carbon diselenide 7.782 11.269 -3.488
PCl3 Phosphorus trichloride 7.377 10.634 -3.257
As4 Arsenic tetramer 14.148 17.293 -3.145
AsCl3 Arsenous trichloride 8.234 11.370 -3.136
SiCl4 Silane, tetrachloro- 8.161 11.269 -3.109
GeCl4 Germanium Tetrachloride 9.433 12.490 -3.057
BBr3 Boron tribromide 8.379 11.351 -2.972
CH2Br2 dibromomethane 5.728 8.680 -2.952
C5H11Cl Pentane, 1-chloro- 9.211 12.000 -2.789
BCl3 Borane, trichloro- 5.938 8.700 -2.762
C6H4Cl2 1,3-dichlorobenzene 10.979 13.729 -2.750
Cl2CS Thiophosgene 6.842 9.573 -2.731
C2H3Br vinyl bromide 4.913 7.590 -2.677
C6H5F Fluorobenzene 7.543 10.200 -2.657
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.766 8.401 -2.634
HCCCl Chloroacetylene 3.447 6.070 -2.623
C5H12 Propane, 2,2-dimethyl- 7.726 10.240 -2.513
C6H12 hex-1-ene 9.172 11.650 -2.479
N2O4 Dinitrogen tetroxide 4.033 6.495 -2.462
C2H6O2S Dimethyl sulfone 5.960 8.401 -2.440
P4 Phosphorus tetramer 11.153 13.589 -2.436
C4H5N Pyrrole 5.521 7.940 -2.418
Br2 Bromine diatomic 4.025 6.431 -2.406
Br2 Bromine diatomic 4.025 6.431 -2.406
C6H10 1-Hexyne 8.511 10.900 -2.389
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.571 9.879 -2.309
C5H10 2-Pentene, (E)- 7.671 9.839 -2.168
C2H4S Thiirane 4.778 6.910 -2.132
C2H4S Thiirane 4.778 6.910 -2.132
BrCN Cyanogen bromide 3.695 5.824 -2.129
BrCN Cyanogen bromide 3.695 5.824 -2.129
CH3CH2SH ethanethiol 5.264 7.380 -2.115
C5H12O Propane, 1-ethoxy- 8.566 10.680 -2.114
CF3Br Bromotrifluoromethane 3.558 5.650 -2.092
Cl2 Chlorine diatomic 2.523 4.610 -2.087
Cl2 Chlorine diatomic 2.523 4.610 -2.087
CH3CH2SH ethanethiol 5.304 7.380 -2.075
C2H5Br Ethyl bromide 5.207 7.280 -2.074
CH3Br methyl bromide 3.550 5.610 -2.060
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.454 6.499 -2.045
C4H6O2 2,3-Butanedione 6.180 8.201 -2.020
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.486 6.499 -2.014
C5H10 Cyclopentane 7.190 9.170 -1.980
Si2H6 disilane 7.439 9.410 -1.970
Si2H6 disilane 7.439 9.410 -1.970
C4H2 Diacetylene 4.841 6.811 -1.970
C4H2 Diacetylene 4.841 6.811 -1.970
SeF6 Selenium hexafluoride 3.365 5.320 -1.955
CHOCHCHCH3 2-Butenal 6.563 8.500 -1.937
SF6 Sulfur Hexafluoride 2.566 4.490 -1.924
SF6 Sulfur Hexafluoride 2.566 4.490 -1.924
H2Se Hydrogen selenide 2.846 4.770 -1.924
H2Se Hydrogen selenide 2.846 4.770 -1.924
C4H10O Methyl propyl ether 6.939 8.860 -1.921
C4H6O2 2,3-Butanedione 6.280 8.201 -1.920
PF3 Phosphorus trifluoride 2.495 4.414 -1.919
C4H6O2 2,3-Butanedione 6.282 8.201 -1.919
C5H9N Propanenitrile, 2,2-dimethyl- 7.689 9.591 -1.902
BeH2 beryllium dihydride 2.481 4.340 -1.859
BeH2 beryllium dihydride 2.481 4.340 -1.859
CH2CHCH2CH3 1-Butene 5.986 7.830 -1.844
C4H4O2 2-Oxetanone, 4-methylene- 6.160 8.000 -1.841
CH3CCH propyne 3.721 5.550 -1.829
C4H10O 2-Butanol, (.+/-.)- 6.757 8.570 -1.813
CH3CCCH3 2-Butyne 5.715 7.480 -1.766
C4H8O2 Ethyl acetate 6.855 8.620 -1.765
OCS Carbonyl sulfide 3.338 5.090 -1.753
C4H5N (E)-2-Butenenitrile 6.478 8.201 -1.723
CH3CH2CH2CH3 Butane 6.304 8.020 -1.716
CH2CO Ketene 2.707 4.400 -1.693
HBr hydrogen bromide 1.924 3.616 -1.692
HBr hydrogen bromide 1.924 3.616 -1.692
CH3CHCHCH3 2-Butene, (E)- 6.192 7.880 -1.688
AsH3 Arsine 3.782 5.468 -1.686
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
C3F6 hexafluoropropene 4.244 5.838 -1.594
CH3Cl Methyl chloride 2.835 4.416 -1.581
H2S Hydrogen sulfide 2.052 3.631 -1.578
H2S Hydrogen sulfide 2.052 3.631 -1.578
Xe Xenon atom 2.449 4.005 -1.556
CH2FCl fluorochloromethane 2.959 4.509 -1.550
CF3CH2F 1,1,1,2-tetrafluoroethane 3.012 4.549 -1.537
C3H7ONO Propyl nitrite 7.005 8.500 -1.495
CH2CCH2 allene 4.206 5.690 -1.484
CH2CCH2 allene 4.206 5.690 -1.484
C3H6O3 1,3,5-Trioxane 5.537 7.020 -1.482
O3 Ozone 1.607 3.079 -1.472
O3 Ozone 1.607 3.079 -1.472
SO2 Sulfur dioxide 2.447 3.882 -1.435
F2SO Thionyl Fluoride 2.520 3.927 -1.407
SO3 Sulfur trioxide 2.891 4.297 -1.406
CH3CF3 Ethane, 1,1,1-trifluoro- 3.005 4.400 -1.394
SiH4 Silane 3.403 4.777 -1.374
SiH4 Silane 3.403 4.777 -1.374
PF5 Phosphorus pentafluoride 2.291 3.650 -1.359
NO2 Nitrogen dioxide 1.588 2.910 -1.323
NO2 Nitrogen dioxide 1.588 2.910 -1.323
HCl Hydrogen chloride 1.200 2.515 -1.315
HCl Hydrogen chloride 1.200 2.515 -1.315
GeF4 Germanium tetrafluoride 2.789 4.050 -1.261
SiF4 Silicon tetrafluoride 2.070 3.319 -1.249
N2O Nitrous oxide 1.753 2.998 -1.245
N2O Nitrous oxide 1.753 2.998 -1.245
PH3 Phosphine 3.013 4.237 -1.223
PH3 Phosphine 3.013 4.237 -1.223
NH3 Ammonia 0.923 2.103 -1.179
NH3 Ammonia 0.923 2.103 -1.179
HCOOH Formic acid 2.171 3.319 -1.149
C3H8 Propane 4.775 5.921 -1.147
NF3 Nitrogen trifluoride 1.701 2.810 -1.109
HCOOH Formic acid 2.223 3.319 -1.096
HCN Hydrogen cyanide 1.532 2.593 -1.061
H2CO Formaldehyde 1.770 2.770 -0.999
BF3 Borane, trifluoro- 1.422 2.420 -0.998
B2H6 Diborane 4.145 5.115 -0.970
B2H6 Diborane 4.145 5.115 -0.970
CH3CHO Acetaldehyde 3.321 4.278 -0.957
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
GeH4 Germane 4.042 4.770 -0.728
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
Be Beryllium atom 5.897 5.600 0.297
Be Beryllium atom 5.897 5.600 0.297
MgO magnesium oxide 6.446 1.750 4.696
CaO Calcium monoxide 11.260 2.841 8.419
CaO Calcium monoxide 11.260 2.841 8.419