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 PBE1PBE/6-31G

species name calculated experimental difference
C4H8O2 Butanoic acid 6.909    
C60 Buckminsterfullerene 67.774 79.000 -11.226
NaLi lithium sodium 32.557 39.999 -7.442
C16H10 Pyrene 24.571 29.720 -5.148
SiH3Cl chlorosilane 4.517 9.113 -4.596
C24H12 Coronene 38.245 42.499 -4.255
PBr3 Phosphorus tribromide 10.193 14.380 -4.187
ClF3 Chlorine trifluoride 3.297 7.483 -4.186
BBr3 Boron tribromide 7.195 11.351 -4.156
CSe2 Carbon diselenide 7.233 11.269 -4.036
CH2Br2 dibromomethane 4.884 8.680 -3.796
ClF3 Chlorine trifluoride 3.726 7.483 -3.757
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.582 17.886 -3.304
(CH3)3CC(CH3)3 tetramethylbutane 12.316 15.610 -3.294
C10H8 naphthalene 14.224 17.400 -3.176
BCl3 Borane, trichloro- 5.549 8.700 -3.151
C10H22 Decane 15.969 19.100 -3.130
Br2 Bromine diatomic 3.302 6.431 -3.129
C9H20 Nonane 14.364 17.370 -3.006
CH2CHCHCH2 1,3-Butadiene 5.938 8.881 -2.943
CCl4 Carbon tetrachloride 7.098 10.002 -2.905
Cl2CS Thiophosgene 6.730 9.573 -2.842
AsCl3 Arsenous trichloride 8.542 11.370 -2.828
CS2 Carbon disulfide 5.991 8.749 -2.758
C6H4Cl2 1,3-dichlorobenzene 10.979 13.729 -2.750
C6H15N triethylamine 10.672 13.380 -2.707
HCCCl Chloroacetylene 3.383 6.070 -2.686
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.722 8.401 -2.679
C6H5CHO benzaldehyde 10.144 12.800 -2.656
CHCl3 Chloroform 5.535 8.129 -2.595
CH2Cl2 Methylene chloride 4.072 6.659 -2.588
BrCN Cyanogen bromide 3.314 5.824 -2.510
CH3Br methyl bromide 3.125 5.610 -2.485
C2H5Br Ethyl bromide 4.865 7.280 -2.416
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.592 8.000 -2.408
HBr hydrogen bromide 1.215 3.616 -2.401
H2Se Hydrogen selenide 2.410 4.770 -2.360
CF3Br Bromotrifluoromethane 3.293 5.650 -2.357
C6H12 hex-1-ene 9.374 11.650 -2.276
C6H6 Benzene 7.842 9.959 -2.117
C4H5N Pyrrole 5.829 7.940 -2.111
CF2Cl2 difluorodichloromethane 4.266 6.370 -2.105
BeH2 beryllium dihydride 2.254 4.340 -2.087
C3H7OC3H7 di-n-propyl ether 10.134 12.219 -2.085
Cl2 Chlorine diatomic 2.536 4.610 -2.074
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.428 6.499 -2.072
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.446 6.499 -2.054
C5H10O 3-Pentanone 7.919 9.930 -2.011
CH3SCH3 Dimethyl sulfide 5.562 7.550 -1.988
C3H7OC3H7 di-n-propyl ether 10.239 12.219 -1.981
CH2ClCH2OH 2-Chloroethanol 4.906 6.880 -1.974
CHCCH2CH3 1-Butyne 5.464 7.410 -1.946
C4H4O Furan 5.300 7.230 -1.930
CH3CH2CH2CN Butanenitrile 6.488 8.400 -1.912
NH2CH2CH2CH3 1-Propanamine 5.790 7.700 -1.910
CH3CH2SH ethanethiol 5.484 7.380 -1.896
C2H4S Thiirane 5.018 6.910 -1.891
Si2H6 disilane 7.529 9.410 -1.881
P Phosphorus atom 1.753 3.630 -1.877
CH3CH2SH ethanethiol 5.504 7.380 -1.875
C5H8O Cyclopentanone 7.403 9.250 -1.847
C4H10O Methyl propyl ether 7.022 8.860 -1.838
AsH3 Arsine 3.645 5.468 -1.824
C3H4N2 1H-Imidazole 5.309 7.090 -1.781
C4H2 Diacetylene 5.066 6.811 -1.745
CF3Cl Methane, chlorotrifluoro- 2.921 4.650 -1.729
CH3CCH propyne 3.842 5.550 -1.708
CH2CHCHO Acrolein 4.690 6.379 -1.689
C4H10O 1-Butanol 6.900 8.570 -1.669
CH2CHCH2CH3 1-Butene 6.170 7.830 -1.660
CH3CH2COOH Propanoic Acid 5.302 6.960 -1.658
C4H10O Ethoxy ethane 7.086 8.730 -1.643
CH3Cl Methyl chloride 2.790 4.416 -1.625
CH3Cl Methyl chloride 2.791 4.416 -1.625
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.437 8.049 -1.612
C4H8O2 Ethyl acetate 7.013 8.620 -1.607
CH3CH2CH2CH3 Butane 6.444 8.020 -1.575
OCS Carbonyl sulfide 3.532 5.090 -1.558
H2S Hydrogen sulfide 2.082 3.631 -1.548
H2S Hydrogen sulfide 2.084 3.631 -1.547
C3H7ONO Propyl nitrite 6.983 8.500 -1.517
CH2CHCHO Acrolein 4.864 6.379 -1.515
HCl Hydrogen chloride 1.008 2.515 -1.507
HCl Hydrogen chloride 1.009 2.515 -1.506
CH3SOCH3 Dimethyl sulfoxide 6.465 7.969 -1.504
N2H4 Hydrazine 1.967 3.460 -1.493
CF3CHF2 pentafluoroethane 3.168 4.623 -1.455
CH2CO Ketene 2.951 4.400 -1.448
CH3CH2CHO Propanal 4.908 6.350 -1.442
C2H2 Acetylene 2.052 3.487 -1.435
C2H2 Acetylene 2.052 3.487 -1.435
CH2CHCH3 Propene 4.563 5.990 -1.427
CH2CHCH3 Propene 4.563 5.990 -1.426
HCOOC2H5 Ethyl formate 5.467 6.880 -1.413
CH3COCH3 Acetone 4.917 6.270 -1.353
C2H5CN ethyl cyanide 4.889 6.240 -1.351
As4 Arsenic tetramer 15.943 17.293 -1.351
C3H6O3 1,3,5-Trioxane 5.669 7.020 -1.350
CH3SH Methanethiol 3.836 5.186 -1.350
CH3SH Methanethiol 3.837 5.186 -1.349
C3H7OH 1-Propanol 5.328 6.670 -1.341
SiH4 Silane 3.438 4.777 -1.339
SiH4 Silane 3.439 4.777 -1.338
C3H6 Cyclopropane 4.306 5.640 -1.334
C3H6 Cyclopropane 4.306 5.640 -1.334
C2H4 Ethylene 2.880 4.188 -1.308
C2H4 Ethylene 2.880 4.188 -1.308
CH3OCH3 Dimethyl ether 3.856 5.160 -1.304
CH3CH2OH Ethanol 3.812 5.112 -1.301
GeF4 Germanium tetrafluoride 2.758 4.050 -1.292
CHONH2 formamide 2.799 4.080 -1.280
CHONH2 formamide 2.799 4.080 -1.280
CH2CCH2 allene 4.413 5.690 -1.277
C2H6O2S Dimethyl sulfone 7.138 8.401 -1.262
C2N2 Cyanogen 3.758 5.015 -1.257
O3 Ozone 1.840 3.079 -1.240
C3F6 hexafluoropropene 4.605 5.838 -1.233
CH3NO2 Methane, nitro- 3.582 4.800 -1.218
SeF6 Selenium hexafluoride 4.123 5.320 -1.197
NH3 Ammonia 0.968 2.103 -1.135
NH3 Ammonia 0.968 2.103 -1.135
PH3 Phosphine 3.110 4.237 -1.127
PH3 Phosphine 3.110 4.237 -1.126
C2H4O Ethylene oxide 3.328 4.431 -1.103
CH3NH2 methyl amine 2.662 3.754 -1.092
CH3NH2 methyl amine 2.662 3.754 -1.092
GeH4 Germane 3.688 4.770 -1.082
GeH4 Germane 3.690 4.770 -1.080
CHF3 Methane, trifluoro- 1.743 2.801 -1.057
NO2 Nitrogen dioxide 1.876 2.910 -1.034
NO2 Nitrogen dioxide 1.876 2.910 -1.034
C3H8 Propane 4.894 5.921 -1.028
C3H8 Propane 4.894 5.921 -1.028
N2 Nitrogen diatomic 0.685 1.710 -1.025
HCOOH Formic acid 2.307 3.319 -1.012
HCOOH Formic acid 2.308 3.319 -1.012
CH2F2 Methane, difluoro- 1.750 2.761 -1.011
CH3OH Methyl alcohol 2.235 3.210 -0.975
CH3OH Methyl alcohol 2.235 3.210 -0.974
C2H6 Ethane 3.268 4.226 -0.959
HCOOH Formic acid 2.363 3.319 -0.957
CH3CN Acetonitrile 3.325 4.280 -0.954
NF3 Nitrogen trifluoride 1.857 2.810 -0.953
B2H6 Diborane 4.164 5.115 -0.951
B2H6 Diborane 4.164 5.115 -0.951
N2O Nitrous oxide 2.047 2.998 -0.951
N2O Nitrous oxide 2.047 2.998 -0.951
BF3 Borane, trifluoro- 1.474 2.420 -0.946
H2CO Formaldehyde 1.849 2.770 -0.920
H2CO Formaldehyde 1.849 2.770 -0.920
HCN Hydrogen cyanide 1.687 2.593 -0.907
HCN Hydrogen cyanide 1.687 2.593 -0.906
C2H6 Ethane 3.349 4.226 -0.877
C2H6 Ethane 3.349 4.226 -0.877
C2H6 Ethane 3.349 4.226 -0.877
CH3CHO Acetaldehyde 3.430 4.278 -0.848
H2O Water 0.654 1.501 -0.847
H2O Water 0.654 1.501 -0.847
SO2 Sulfur dioxide 3.096 3.882 -0.787
SO2 Sulfur dioxide 3.096 3.882 -0.786
CH3F Methyl fluoride 1.772 2.540 -0.768
CH3F Methyl fluoride 1.772 2.540 -0.768
O2 Oxygen diatomic 0.827 1.562 -0.735
CO2 Carbon dioxide 1.781 2.507 -0.727
CO2 Carbon dioxide 1.781 2.507 -0.726
NO Nitric oxide 1.039 1.698 -0.659
NO Nitric oxide 1.039 1.698 -0.659
CH4 Methane 1.795 2.448 -0.653
CH4 Methane 1.796 2.448 -0.652
O2 Oxygen diatomic 0.922 1.562 -0.639
O2 Oxygen diatomic 0.922 1.562 -0.639
F2SO Thionyl Fluoride 3.307 3.927 -0.620
CO Carbon monoxide 1.378 1.953 -0.575
F2 Fluorine diatomic 0.594 1.160 -0.566
HF Hydrogen fluoride 0.283 0.800 -0.517
N2 Nitrogen diatomic 1.202 1.710 -0.508
N2 Nitrogen diatomic 1.202 1.710 -0.508
N2 Nitrogen diatomic 1.202 1.710 -0.508
PF5 Phosphorus pentafluoride 3.169 3.650 -0.481
SF6 Sulfur Hexafluoride 4.251 4.490 -0.239
SO3 Sulfur trioxide 4.123 4.297 -0.174
C10H8 Azulene 15.715 15.520 0.195
K Potassium atom 50.731 43.400 7.331
CaO Calcium monoxide 15.497 2.841 12.657