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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 PBEPBEultrafine/6-31G(2df,p)

species name calculated experimental difference
NaLi lithium sodium 32.260 39.999 -7.740
SiH3Cl chlorosilane 5.296 9.113 -3.817
CS2 Carbon disulfide 6.852 8.749 -1.897
As4 Arsenic tetramer 15.429 17.293 -1.864
BCl3 Borane, trichloro- 7.003 8.700 -1.697
C6H5CHO benzaldehyde 11.284 12.800 -1.516
CH2Cl2 Methylene chloride 5.189 6.659 -1.470
C2H6O2S Dimethyl sulfone 7.005 8.401 -1.396
CH3SCH3 Dimethyl sulfide 6.156 7.550 -1.394
C4H5N Pyrrole 6.548 7.940 -1.392
C2H4S Thiirane 5.520 6.910 -1.390
CH3CH2SH ethanethiol 6.090 7.380 -1.289
C6H6 Benzene 8.682 9.959 -1.278
C4H4O Furan 5.962 7.230 -1.268
CH3CH2SH ethanethiol 6.131 7.380 -1.248
Si2H6 disilane 8.226 9.410 -1.184
C5H10O 3-Pentanone 8.747 9.930 -1.183
P Phosphorus atom 2.459 3.630 -1.171
CCl4 Carbon tetrachloride 8.833 10.002 -1.170
Cl2 Chlorine diatomic 3.445 4.610 -1.165
CH3SOCH3 Dimethyl sulfoxide 6.811 7.969 -1.158
CH3CCH propyne 4.395 5.550 -1.155
C4H10O Methyl propyl ether 7.712 8.860 -1.148
N2O4 Dinitrogen tetroxide 5.354 6.495 -1.141
CHCl3 Chloroform 7.007 8.129 -1.122
CH2Br2 dibromomethane 7.582 8.680 -1.098
CH2CHCHO Acrolein 5.284 6.379 -1.095
CH2CHCH2CH3 1-Butene 6.751 7.830 -1.079
CH3CH2CH2CH3 Butane 6.965 8.020 -1.055
CH2CO Ketene 3.361 4.400 -1.039
C2H2 Acetylene 2.458 3.487 -1.028
C2H2 Acetylene 2.459 3.487 -1.028
H2S Hydrogen sulfide 2.628 3.631 -1.003
BrCN Cyanogen bromide 4.842 5.824 -0.982
C3H6 Cyclopropane 4.667 5.640 -0.973
C3H6 Cyclopropane 4.667 5.640 -0.973
C2H4 Ethylene 3.218 4.188 -0.970
C2H4 Ethylene 3.218 4.188 -0.970
CH2CHCH3 Propene 5.021 5.990 -0.969
CH2CHCH3 Propene 5.021 5.990 -0.969
CH2CHCHO Acrolein 5.419 6.379 -0.961
C4H10O Ethoxy ethane 7.770 8.730 -0.960
OCS Carbonyl sulfide 4.139 5.090 -0.951
CH3Br methyl bromide 4.660 5.610 -0.950
H2Se Hydrogen selenide 3.826 4.770 -0.944
CH3Cl Methyl chloride 3.472 4.416 -0.944
CH3Cl Methyl chloride 3.472 4.416 -0.944
CH3CH2CHO Propanal 5.457 6.350 -0.893
C2H5Br Ethyl bromide 6.405 7.280 -0.876
SiH4 Silane 3.905 4.777 -0.872
AsH3 Arsine 4.596 5.468 -0.872
CH3CH2OH Ethanol 4.265 5.112 -0.848
CH3OCH3 Dimethyl ether 4.316 5.160 -0.844
C2H5CN ethyl cyanide 5.407 6.240 -0.833
CH3COCH3 Acetone 5.451 6.270 -0.819
CH3SH Methanethiol 4.372 5.186 -0.814
C4H8O2 Ethyl acetate 7.810 8.620 -0.810
CF2Cl2 difluorodichloromethane 5.583 6.370 -0.787
CH2CCH2 allene 4.910 5.690 -0.780
HCl Hydrogen chloride 1.736 2.515 -0.779
HCl Hydrogen chloride 1.736 2.515 -0.779
C3H7OH 1-Propanol 5.896 6.670 -0.774
C2H4O Ethylene oxide 3.664 4.431 -0.767
HCOOC2H5 Ethyl formate 6.123 6.880 -0.757
CH3NO2 Methane, nitro- 4.063 4.800 -0.737
PH3 Phosphine 3.509 4.237 -0.728
PH3 Phosphine 3.509 4.237 -0.727
SO2 Sulfur dioxide 3.174 3.882 -0.709
SO2 Sulfur dioxide 3.174 3.882 -0.708
NO2 Nitrogen dioxide 2.213 2.910 -0.698
B2H6 Diborane 4.437 5.115 -0.679
B2H6 Diborane 4.437 5.115 -0.678
CF3Cl Methane, chlorotrifluoro- 3.979 4.650 -0.671
CH3NH2 methyl amine 3.096 3.754 -0.658
NH3 Ammonia 1.447 2.103 -0.655
NH3 Ammonia 1.447 2.103 -0.655
C3H8 Propane 5.284 5.921 -0.638
C3H8 Propane 5.284 5.921 -0.638
HBr hydrogen bromide 2.981 3.616 -0.635
HCN Hydrogen cyanide 1.972 2.593 -0.621
HCN Hydrogen cyanide 1.972 2.593 -0.621
CH3OH Methyl alcohol 2.597 3.210 -0.613
CH3OH Methyl alcohol 2.597 3.210 -0.613
N2O Nitrous oxide 2.385 2.998 -0.613
N2O Nitrous oxide 2.385 2.998 -0.613
Br2 Bromine diatomic 5.824 6.431 -0.607
SO3 Sulfur trioxide 3.695 4.297 -0.603
H2CO Formaldehyde 2.172 2.770 -0.598
H2CO Formaldehyde 2.172 2.770 -0.597
C2H6 Ethane 3.630 4.226 -0.596
C2H6 Ethane 3.630 4.226 -0.596
C3H6O3 1,3,5-Trioxane 6.427 7.020 -0.593
HCOOH Formic acid 2.746 3.319 -0.574
HCOOH Formic acid 2.746 3.319 -0.574
CF3Br Bromotrifluoromethane 5.092 5.650 -0.558
CH3CN Acetonitrile 3.738 4.280 -0.542
H2O Water 0.965 1.501 -0.537
H2O Water 0.965 1.501 -0.536
HCOOH Formic acid 2.806 3.319 -0.513
CH2F2 Methane, difluoro- 2.280 2.761 -0.480
CH4 Methane 1.997 2.448 -0.451
CH4 Methane 1.997 2.448 -0.451
NF3 Nitrogen trifluoride 2.368 2.810 -0.442
CH3CHO Acetaldehyde 3.857 4.278 -0.421
CHF3 Methane, trifluoro- 2.389 2.801 -0.412
H2 Hydrogen diatomic 0.379 0.787 -0.409
NO Nitric oxide 1.300 1.698 -0.398
NO Nitric oxide 1.300 1.698 -0.398
CH3F Methyl fluoride 2.150 2.540 -0.390
CO2 Carbon dioxide 2.125 2.507 -0.382
CO2 Carbon dioxide 2.125 2.507 -0.382
CO Carbon monoxide 1.576 1.953 -0.377
O2 Oxygen diatomic 1.195 1.562 -0.367
O2 Oxygen diatomic 1.195 1.562 -0.367
SF6 Sulfur Hexafluoride 4.146 4.490 -0.344
BF3 Borane, trifluoro- 2.090 2.420 -0.330
N2 Nitrogen diatomic 1.421 1.710 -0.289
N2 Nitrogen diatomic 1.421 1.710 -0.289
HF Hydrogen fluoride 0.580 0.800 -0.220
F2 Fluorine diatomic 0.970 1.160 -0.191
GeF4 Germanium tetrafluoride 3.860 4.050 -0.190
PF5 Phosphorus pentafluoride 3.557 3.650 -0.093
C3F6 hexafluoropropene 5.813 5.838 -0.026
GeH4 Germane 4.828 4.770 0.058
GeH4 Germane 4.828 4.770 0.058
N2 Nitrogen diatomic 1.853 1.710 0.143
K Potassium atom 47.347 43.400 3.947
CaO Calcium monoxide 11.230 2.841 8.389