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/TZVP

species name calculated experimental difference
C4H8O2 Butanoic acid 7.947    
NaLi lithium sodium 26.908 39.999 -13.091
ClF3 Chlorine trifluoride 3.269 7.483 -4.215
SiH3Cl chlorosilane 5.020 9.113 -4.094
ClF3 Chlorine trifluoride 3.896 7.483 -3.587
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.531 17.886 -3.355
PBr3 Phosphorus tribromide 11.130 14.380 -3.250
K Potassium atom 40.566 43.400 -2.834
AsCl3 Arsenous trichloride 8.552 11.370 -2.818
CSe2 Carbon diselenide 8.910 11.269 -2.360
BCl3 Borane, trichloro- 6.395 8.700 -2.305
CH2Br2 dibromomethane 6.543 8.680 -2.137
CS2 Carbon disulfide 6.619 8.749 -2.129
Cl2CS Thiophosgene 7.444 9.573 -2.129
CCl4 Carbon tetrachloride 7.901 10.002 -2.101
Br2 Bromine diatomic 4.384 6.431 -2.047
CH2Cl2 Methylene chloride 4.697 6.659 -1.963
BeH2 beryllium dihydride 2.381 4.340 -1.959
Cl2 Chlorine diatomic 2.670 4.610 -1.940
CHCl3 Chloroform 6.276 8.129 -1.854
C16H10 Pyrene 27.866 29.720 -1.854
As4 Arsenic tetramer 15.440 17.293 -1.853
HCCCl Chloroacetylene 4.247 6.070 -1.823
P Phosphorus atom 1.848 3.630 -1.782
CH2CHCHCH2 1,3-Butadiene 7.132 8.881 -1.748
BBr3 Boron tribromide 9.614 11.351 -1.737
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.701 8.401 -1.699
H2Se Hydrogen selenide 3.087 4.770 -1.683
HBr hydrogen bromide 2.053 3.616 -1.563
CH3Br methyl bromide 4.093 5.610 -1.517
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.520 8.000 -1.481
(CH3)3CC(CH3)3 tetramethylbutane 14.132 15.610 -1.477
BrCN Cyanogen bromide 4.384 5.824 -1.440
CF2Cl2 difluorodichloromethane 4.971 6.370 -1.399
CH3SCH3 Dimethyl sulfide 6.192 7.550 -1.358
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.148 6.499 -1.352
H2S Hydrogen sulfide 2.316 3.631 -1.315
H2S Hydrogen sulfide 2.316 3.631 -1.314
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.186 6.499 -1.313
C60 Buckminsterfullerene 77.709 79.000 -1.291
C2H4S Thiirane 5.623 6.910 -1.287
CF3Br Bromotrifluoromethane 4.424 5.650 -1.227
CH3CH2SH ethanethiol 6.170 7.380 -1.209
AsH3 Arsine 4.285 5.468 -1.183
CH2ClCH2OH 2-Chloroethanol 5.705 6.880 -1.175
HCl Hydrogen chloride 1.343 2.515 -1.172
HCl Hydrogen chloride 1.343 2.515 -1.172
C2H5Br Ethyl bromide 6.113 7.280 -1.167
CH3Cl Methyl chloride 3.253 4.416 -1.163
CH3Cl Methyl chloride 3.253 4.416 -1.163
C2H6O2S Dimethyl sulfone 7.249 8.401 -1.151
CH3CH2SH ethanethiol 6.235 7.380 -1.145
OCS Carbonyl sulfide 3.967 5.090 -1.123
CF3Cl Methane, chlorotrifluoro- 3.547 4.650 -1.104
C6H15N triethylamine 12.314 13.380 -1.066
C6H5CHO benzaldehyde 11.755 12.800 -1.046
C9H20 Nonane 16.346 17.370 -1.024
CH3CH2CH2CN Butanenitrile 7.387 8.400 -1.013
CH3SOCH3 Dimethyl sulfoxide 6.994 7.969 -0.976
SeF6 Selenium hexafluoride 4.345 5.320 -0.975
Si2H6 disilane 8.436 9.410 -0.974
C10H22 Decane 18.153 19.100 -0.946
CHCCH2CH3 1-Butyne 6.474 7.410 -0.936
CH3SH Methanethiol 4.258 5.186 -0.929
CH3SH Methanethiol 4.258 5.186 -0.928
CH3CCH propyne 4.628 5.550 -0.922
O3 Ozone 2.162 3.079 -0.917
C10H8 naphthalene 16.485 17.400 -0.915
NH2CH2CH2CH3 1-Propanamine 6.814 7.700 -0.886
C6H4Cl2 1,3-dichlorobenzene 12.874 13.729 -0.855
C5H8O Cyclopentanone 8.402 9.250 -0.848
CH2CHCHO Acrolein 5.535 6.379 -0.845
C4H10O Methyl propyl ether 8.020 8.860 -0.840
CH2CO Ketene 3.565 4.400 -0.834
N2H4 Hydrazine 2.626 3.460 -0.834
C2H2 Acetylene 2.659 3.487 -0.828
C2H2 Acetylene 2.659 3.487 -0.828
C4H4O Furan 6.408 7.230 -0.821
C5H10O 3-Pentanone 9.111 9.930 -0.818
CH3CH2COOH Propanoic Acid 6.147 6.960 -0.813
C4H5N Pyrrole 7.129 7.940 -0.811
SO2 Sulfur dioxide 3.072 3.882 -0.810
SO2 Sulfur dioxide 3.072 3.882 -0.810
C2N2 Cyanogen 4.205 5.015 -0.809
SF6 Sulfur Hexafluoride 3.684 4.490 -0.806
C6H12 hex-1-ene 10.857 11.650 -0.793
GeF4 Germanium tetrafluoride 3.267 4.050 -0.783
SiH4 Silane 4.002 4.777 -0.775
SiH4 Silane 4.003 4.777 -0.774
CF3CHF2 pentafluoroethane 3.890 4.623 -0.733
CH3OCH3 Dimethyl ether 4.455 5.160 -0.705
F2SO Thionyl Fluoride 3.234 3.927 -0.693
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.361 8.049 -0.689
PH3 Phosphine 3.548 4.237 -0.689
PH3 Phosphine 3.548 4.237 -0.689
NO2 Nitrogen dioxide 2.225 2.910 -0.685
NO2 Nitrogen dioxide 2.225 2.910 -0.685
C3H4N2 1H-Imidazole 6.407 7.090 -0.682
SO3 Sulfur trioxide 3.616 4.297 -0.681
CH3CH2OH Ethanol 4.433 5.112 -0.679
NF3 Nitrogen trifluoride 2.137 2.810 -0.672
C3H7OC3H7 di-n-propyl ether 11.548 12.219 -0.671
CH2CHCHO Acrolein 5.720 6.379 -0.660
C6H6 Benzene 9.301 9.959 -0.659
C2H5CN ethyl cyanide 5.592 6.240 -0.649
CHONH2 formamide 3.432 4.080 -0.648
CHONH2 formamide 3.432 4.080 -0.648
C2H4 Ethylene 3.541 4.188 -0.647
C2H4 Ethylene 3.541 4.188 -0.647
C4H10O 1-Butanol 7.925 8.570 -0.644
CH3NO2 Methane, nitro- 4.161 4.800 -0.639
N2O Nitrous oxide 2.362 2.998 -0.636
N2O Nitrous oxide 2.362 2.998 -0.636
C4H2 Diacetylene 6.175 6.811 -0.635
C2H4O Ethylene oxide 3.796 4.431 -0.634
C3H7ONO Propyl nitrite 7.867 8.500 -0.633
CH3CH2CHO Propanal 5.718 6.350 -0.632
C4H10O Ethoxy ethane 8.102 8.730 -0.627
NH3 Ammonia 1.478 2.103 -0.624
NH3 Ammonia 1.478 2.103 -0.624
CH2F2 Methane, difluoro- 2.136 2.761 -0.624
C4H8O2 Ethyl acetate 7.996 8.620 -0.623
HCOOC2H5 Ethyl formate 6.267 6.880 -0.613
CHF3 Methane, trifluoro- 2.194 2.801 -0.606
CH3CH2CH2CH3 Butane 7.429 8.020 -0.591
C3H7OC3H7 di-n-propyl ether 11.640 12.219 -0.580
CH2CHCH2CH3 1-Butene 7.253 7.830 -0.577
H2CO Formaldehyde 2.198 2.770 -0.571
H2CO Formaldehyde 2.199 2.770 -0.571
CH3OH Methyl alcohol 2.639 3.210 -0.571
CH3OH Methyl alcohol 2.639 3.210 -0.570
HCN Hydrogen cyanide 2.025 2.593 -0.569
HCN Hydrogen cyanide 2.025 2.593 -0.568
H2O Water 0.935 1.501 -0.566
H2O Water 0.935 1.501 -0.566
C3H6 Cyclopropane 5.076 5.640 -0.564
C3H6 Cyclopropane 5.077 5.640 -0.563
CH3COCH3 Acetone 5.717 6.270 -0.553
CH2CHCH3 Propene 5.439 5.990 -0.551
CH2CHCH3 Propene 5.439 5.990 -0.551
B2H6 Diborane 4.565 5.115 -0.550
B2H6 Diborane 4.566 5.115 -0.550
HCOOH Formic acid 2.775 3.319 -0.544
HCOOH Formic acid 2.775 3.319 -0.544
BF3 Borane, trifluoro- 1.877 2.420 -0.543
CH3NH2 methyl amine 3.229 3.754 -0.525
CH3NH2 methyl amine 3.229 3.754 -0.525
O2 Oxygen diatomic 1.046 1.562 -0.515
C3H7OH 1-Propanol 6.158 6.670 -0.511
C3H6O3 1,3,5-Trioxane 6.515 7.020 -0.504
PF5 Phosphorus pentafluoride 3.153 3.650 -0.497
HCOOH Formic acid 2.824 3.319 -0.495
CO2 Carbon dioxide 2.053 2.507 -0.455
CO2 Carbon dioxide 2.053 2.507 -0.454
CH3CN Acetonitrile 3.838 4.280 -0.441
CH3F Methyl fluoride 2.104 2.540 -0.436
CH3F Methyl fluoride 2.104 2.540 -0.436
C2H6 Ethane 3.792 4.226 -0.435
O2 Oxygen diatomic 1.136 1.562 -0.426
O2 Oxygen diatomic 1.136 1.562 -0.426
NO Nitric oxide 1.273 1.698 -0.426
NO Nitric oxide 1.273 1.698 -0.426
CH2CCH2 allene 5.302 5.690 -0.388
F2 Fluorine diatomic 0.790 1.160 -0.370
F2 Fluorine diatomic 0.790 1.160 -0.370
H2 Hydrogen diatomic 0.438 0.787 -0.349
C2H6 Ethane 3.879 4.226 -0.347
C2H6 Ethane 3.879 4.226 -0.347
C2H6 Ethane 3.879 4.226 -0.347
CH4 Methane 2.115 2.448 -0.333
C3F6 hexafluoropropene 5.506 5.838 -0.333
CH4 Methane 2.116 2.448 -0.332
HF Hydrogen fluoride 0.469 0.800 -0.331
CO Carbon monoxide 1.665 1.953 -0.289
N2 Nitrogen diatomic 1.431 1.710 -0.279
N2 Nitrogen diatomic 1.431 1.710 -0.279
N2 Nitrogen diatomic 1.431 1.710 -0.279
C3H8 Propane 5.662 5.921 -0.260
C3H8 Propane 5.662 5.921 -0.259
CH3CHO Acetaldehyde 4.020 4.278 -0.258
GeH4 Germane 4.612 4.770 -0.158
GeH4 Germane 4.614 4.770 -0.156
H2+ Hydrogen cation 0.325 0.469 -0.144
C24H12 Coronene 42.762 42.499 0.263
N2 Nitrogen diatomic 2.242 1.710 0.532
C10H8 Azulene 18.103 15.520 2.583
CaO Calcium monoxide 12.533 2.841 9.693