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/cc-pVTZ

species name calculated experimental difference
C4H8O2 Butanoic acid 8.048    
NaLi lithium sodium 33.428 39.999 -6.572
ClF3 Chlorine trifluoride 3.223 7.483 -4.261
ClF3 Chlorine trifluoride 3.783 7.483 -3.700
SiH3Cl chlorosilane 5.676 9.113 -3.438
C60 Buckminsterfullerene 75.920 79.000 -3.080
PBr3 Phosphorus tribromide 12.195 14.380 -2.185
C16H10 Pyrene 27.645 29.720 -2.074
CSe2 Carbon diselenide 9.357 11.269 -1.912
AsCl3 Arsenous trichloride 9.559 11.370 -1.811
CH2CHCHCH2 1,3-Butadiene 7.082 8.881 -1.799
CS2 Carbon disulfide 6.969 8.749 -1.780
BCl3 Borane, trichloro- 7.076 8.700 -1.624
Cl2CS Thiophosgene 7.973 9.573 -1.600
CH2Br2 dibromomethane 7.128 8.680 -1.552
BeH2 beryllium dihydride 2.798 4.340 -1.542
CH2Cl2 Methylene chloride 5.213 6.659 -1.446
HCCCl Chloroacetylene 4.660 6.070 -1.410
(CH3)3CC(CH3)3 tetramethylbutane 14.238 15.610 -1.371
CCl4 Carbon tetrachloride 8.637 10.002 -1.366
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.062 8.401 -1.339
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.631 17.886 -1.255
Cl2 Chlorine diatomic 3.363 4.610 -1.247
CHCl3 Chloroform 6.910 8.129 -1.220
Br2 Bromine diatomic 5.232 6.431 -1.199
BrCN Cyanogen bromide 4.624 5.824 -1.199
C2H6O2S Dimethyl sulfone 7.252 8.401 -1.148
H2Se Hydrogen selenide 3.623 4.770 -1.147
BBr3 Boron tribromide 10.206 11.351 -1.145
C2H4S Thiirane 5.768 6.910 -1.142
C6H5CHO benzaldehyde 11.689 12.800 -1.111
CH3Br methyl bromide 4.503 5.610 -1.107
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.426 6.499 -1.073
C10H8 naphthalene 16.357 17.400 -1.043
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.460 6.499 -1.039
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.963 8.000 -1.037
HBr hydrogen bromide 2.583 3.616 -1.033
CF2Cl2 difluorodichloromethane 5.342 6.370 -1.029
CH3SCH3 Dimethyl sulfide 6.533 7.550 -1.017
CF3Br Bromotrifluoromethane 4.654 5.650 -0.996
O3 Ozone 2.089 3.079 -0.990
As4 Arsenic tetramer 16.313 17.293 -0.980
SeF6 Selenium hexafluoride 4.366 5.320 -0.954
P Phosphorus atom 2.676 3.630 -0.954
OCS Carbonyl sulfide 4.180 5.090 -0.911
CH3CH2SH ethanethiol 6.470 7.380 -0.909
CF3Cl Methane, chlorotrifluoro- 3.757 4.650 -0.894
C6H15N triethylamine 12.490 13.380 -0.889
CH3CH2CH2CN Butanenitrile 7.516 8.400 -0.884
CH2ClCH2OH 2-Chloroethanol 6.007 6.880 -0.873
H2S Hydrogen sulfide 2.775 3.631 -0.856
H2S Hydrogen sulfide 2.775 3.631 -0.855
CH3CH2SH ethanethiol 6.529 7.380 -0.851
C4H5N Pyrrole 7.094 7.940 -0.846
C2H5Br Ethyl bromide 6.438 7.280 -0.842
C4H4O Furan 6.394 7.230 -0.836
CH2CHCHO Acrolein 5.567 6.379 -0.812
CH3Cl Methyl chloride 3.617 4.416 -0.799
CH3Cl Methyl chloride 3.617 4.416 -0.799
C5H8O Cyclopentanone 8.454 9.250 -0.796
CH2CO Ketene 3.614 4.400 -0.786
CH3SOCH3 Dimethyl sulfoxide 7.190 7.969 -0.779
AsH3 Arsine 4.701 5.468 -0.767
NH2CH2CH2CH3 1-Propanamine 6.935 7.700 -0.764
CHCCH2CH3 1-Butyne 6.647 7.410 -0.763
SF6 Sulfur Hexafluoride 3.736 4.490 -0.754
C9H20 Nonane 16.617 17.370 -0.753
HCl Hydrogen chloride 1.768 2.515 -0.746
SO2 Sulfur dioxide 3.137 3.882 -0.746
SO2 Sulfur dioxide 3.137 3.882 -0.746
HCl Hydrogen chloride 1.769 2.515 -0.745
CH3CCH propyne 4.814 5.550 -0.736
CH3CH2COOH Propanoic Acid 6.235 6.960 -0.726
NO2 Nitrogen dioxide 2.190 2.910 -0.720
NO2 Nitrogen dioxide 2.191 2.910 -0.720
C6H6 Benzene 9.250 9.959 -0.709
C3H4N2 1H-Imidazole 6.383 7.090 -0.707
NF3 Nitrogen trifluoride 2.105 2.810 -0.704
C5H10O 3-Pentanone 9.227 9.930 -0.703
N2H4 Hydrazine 2.758 3.460 -0.702
C6H12 hex-1-ene 10.952 11.650 -0.698
SO3 Sulfur trioxide 3.611 4.297 -0.686
F2SO Thionyl Fluoride 3.260 3.927 -0.667
GeF4 Germanium tetrafluoride 3.387 4.050 -0.663
CF3CHF2 pentafluoroethane 3.961 4.623 -0.662
CH2CHCHO Acrolein 5.723 6.379 -0.656
CH3NO2 Methane, nitro- 4.145 4.800 -0.655
C4H10O Methyl propyl ether 8.210 8.860 -0.650
C2N2 Cyanogen 4.368 5.015 -0.647
C10H22 Decane 18.460 19.100 -0.639
N2O Nitrous oxide 2.366 2.998 -0.632
N2O Nitrous oxide 2.366 2.998 -0.632
C2H2 Acetylene 2.863 3.487 -0.624
C2H2 Acetylene 2.863 3.487 -0.624
C2H4 Ethylene 3.574 4.188 -0.614
C2H4 Ethylene 3.574 4.188 -0.614
CHONH2 formamide 3.476 4.080 -0.603
CHONH2 formamide 3.477 4.080 -0.603
C3H7ONO Propyl nitrite 7.901 8.500 -0.598
C2H4O Ethylene oxide 3.838 4.431 -0.593
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.457 8.049 -0.593
C3H6 Cyclopropane 5.053 5.640 -0.587
C3H6 Cyclopropane 5.053 5.640 -0.587
CH3CH2CHO Propanal 5.781 6.350 -0.569
CH3CH2OH Ethanol 4.549 5.112 -0.564
CH3SH Methanethiol 4.630 5.186 -0.556
CH3SH Methanethiol 4.630 5.186 -0.556
CH3OCH3 Dimethyl ether 4.614 5.160 -0.546
CHF3 Methane, trifluoro- 2.259 2.801 -0.542
CH2F2 Methane, difluoro- 2.223 2.761 -0.537
C2H5CN ethyl cyanide 5.703 6.240 -0.537
C6H4Cl2 1,3-dichlorobenzene 13.202 13.729 -0.528
CH2CHCH2CH3 1-Butene 7.304 7.830 -0.527
CH2CHCH3 Propene 5.468 5.990 -0.522
HCOOC2H5 Ethyl formate 6.359 6.880 -0.522
CH2CHCH3 Propene 5.468 5.990 -0.521
O2 Oxygen diatomic 1.051 1.562 -0.511
HCOOH Formic acid 2.819 3.319 -0.500
HCOOH Formic acid 2.819 3.319 -0.500
C4H10O 1-Butanol 8.073 8.570 -0.496
H2CO Formaldehyde 2.275 2.770 -0.494
H2CO Formaldehyde 2.276 2.770 -0.494
Si2H6 disilane 8.916 9.410 -0.493
C4H8O2 Ethyl acetate 8.130 8.620 -0.490
CH3COCH3 Acetone 5.786 6.270 -0.484
NH3 Ammonia 1.621 2.103 -0.482
NH3 Ammonia 1.622 2.103 -0.481
C3H7OC3H7 di-n-propyl ether 11.743 12.219 -0.476
CH3CH2CH2CH3 Butane 7.550 8.020 -0.470
H2O Water 1.041 1.501 -0.460
H2O Water 1.041 1.501 -0.460
C3H6O3 1,3,5-Trioxane 6.567 7.020 -0.452
HCN Hydrogen cyanide 2.142 2.593 -0.452
HCN Hydrogen cyanide 2.142 2.593 -0.451
HCOOH Formic acid 2.869 3.319 -0.450
C4H10O Ethoxy ethane 8.282 8.730 -0.448
CH3OH Methyl alcohol 2.763 3.210 -0.447
CH3OH Methyl alcohol 2.763 3.210 -0.447
O2 Oxygen diatomic 1.127 1.562 -0.435
O2 Oxygen diatomic 1.127 1.562 -0.435
NO Nitric oxide 1.281 1.698 -0.417
NO Nitric oxide 1.281 1.698 -0.417
PF5 Phosphorus pentafluoride 3.233 3.650 -0.417
BF3 Borane, trifluoro- 2.005 2.420 -0.415
CH3NH2 methyl amine 3.363 3.754 -0.390
CH3NH2 methyl amine 3.363 3.754 -0.390
C3H7OH 1-Propanol 6.282 6.670 -0.388
CO2 Carbon dioxide 2.121 2.507 -0.387
CO2 Carbon dioxide 2.121 2.507 -0.387
F2 Fluorine diatomic 0.793 1.160 -0.367
C3H7OC3H7 di-n-propyl ether 11.861 12.219 -0.359
CH2CCH2 allene 5.343 5.690 -0.347
CH3CN Acetonitrile 3.947 4.280 -0.332
SiH4 Silane 4.446 4.777 -0.332
SiH4 Silane 4.446 4.777 -0.331
C4H2 Diacetylene 6.485 6.811 -0.326
CH3F Methyl fluoride 2.215 2.540 -0.325
CH3F Methyl fluoride 2.215 2.540 -0.325
C3F6 hexafluoropropene 5.541 5.838 -0.298
B2H6 Diborane 4.823 5.115 -0.293
B2H6 Diborane 4.823 5.115 -0.292
PH3 Phosphine 3.945 4.237 -0.292
PH3 Phosphine 3.947 4.237 -0.290
N2 Nitrogen diatomic 1.434 1.710 -0.277
N2 Nitrogen diatomic 1.434 1.710 -0.277
N2 Nitrogen diatomic 1.434 1.710 -0.276
CO Carbon monoxide 1.679 1.953 -0.274
HF Hydrogen fluoride 0.533 0.800 -0.267
C2H6 Ethane 3.968 4.226 -0.258
C2H6 Ethane 4.009 4.226 -0.218
C2H6 Ethane 4.009 4.226 -0.218
C2H6 Ethane 4.009 4.226 -0.218
CH4 Methane 2.252 2.448 -0.196
CH4 Methane 2.252 2.448 -0.196
CH3CHO Acetaldehyde 4.090 4.278 -0.188
H2 Hydrogen diatomic 0.601 0.787 -0.186
C3H8 Propane 5.777 5.921 -0.144
C3H8 Propane 5.778 5.921 -0.144
H2+ Hydrogen cation 0.403 0.469 -0.066
C24H12 Coronene 42.529 42.499 0.030
GeH4 Germane 4.846 4.770 0.076
GeH4 Germane 4.847 4.770 0.076
N2 Nitrogen diatomic 2.275 1.710 0.565
C10H8 Azulene 17.878 15.520 2.358
CaO Calcium monoxide 6.533 2.841 3.692