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 MP2=FULL/TZVP

species name calculated experimental difference
C4H8O2 Butanoic acid 7.826    
NaLi lithium sodium 27.868 39.999 -12.131
CaO Calcium monoxide -6.375 2.841 -9.215
N2 Nitrogen diatomic -4.447 1.710 -6.157
SiH3Cl chlorosilane 4.761 9.113 -4.352
ClF3 Chlorine trifluoride 3.316 7.483 -4.167
ClF3 Chlorine trifluoride 3.557 7.483 -3.926
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.998 17.886 -3.888
PBr3 Phosphorus tribromide 10.757 14.380 -3.623
K Potassium atom 40.165 43.400 -3.235
AsCl3 Arsenous trichloride 8.367 11.370 -3.003
BCl3 Borane, trichloro- 6.265 8.700 -2.435
C16H10 Pyrene 27.289 29.720 -2.431
Cl2CS Thiophosgene 7.174 9.573 -2.399
CCl4 Carbon tetrachloride 7.616 10.002 -2.387
CH2Br2 dibromomethane 6.318 8.680 -2.362
BeH2 beryllium dihydride 2.118 4.340 -2.222
As4 Arsenic tetramer 15.148 17.293 -2.146
Br2 Bromine diatomic 4.296 6.431 -2.135
CH2Cl2 Methylene chloride 4.563 6.659 -2.096
CHCl3 Chloroform 6.061 8.129 -2.068
CSe2 Carbon diselenide 9.260 11.269 -2.010
HCCCl Chloroacetylene 4.086 6.070 -1.984
Cl2 Chlorine diatomic 2.633 4.610 -1.977
BBr3 Boron tribromide 9.376 11.351 -1.975
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.516 8.401 -1.884
P Phosphorus atom 1.760 3.630 -1.870
CS2 Carbon disulfide 6.887 8.749 -1.862
(CH3)3CC(CH3)3 tetramethylbutane 13.818 15.610 -1.792
H2Se Hydrogen selenide 2.979 4.770 -1.791
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.337 8.000 -1.664
NO2 Nitrogen dioxide 1.271 2.910 -1.639
NO2 Nitrogen dioxide 1.276 2.910 -1.634
HBr hydrogen bromide 1.983 3.616 -1.632
CH3Br methyl bromide 3.994 5.610 -1.616
BrCN Cyanogen bromide 4.267 5.824 -1.556
CF2Cl2 difluorodichloromethane 4.848 6.370 -1.523
CH3SCH3 Dimethyl sulfide 6.036 7.550 -1.514
C9H20 Nonane 15.880 17.370 -1.490
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.014 6.499 -1.485
C10H22 Decane 17.631 19.100 -1.468
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.040 6.499 -1.459
Si2H6 disilane 7.962 9.410 -1.448
O3 Ozone 1.660 3.079 -1.419
C6H15N triethylamine 11.977 13.380 -1.403
H2S Hydrogen sulfide 2.254 3.631 -1.377
H2S Hydrogen sulfide 2.254 3.631 -1.376
CH3CH2SH ethanethiol 6.004 7.380 -1.375
C2H4S Thiirane 5.542 6.910 -1.368
AsH3 Arsine 4.106 5.468 -1.362
C2H5Br Ethyl bromide 5.928 7.280 -1.352
CF3Br Bromotrifluoromethane 4.322 5.650 -1.328
CH3CH2SH ethanethiol 6.059 7.380 -1.321
CH2ClCH2OH 2-Chloroethanol 5.572 6.880 -1.308
CH3Cl Methyl chloride 3.182 4.416 -1.234
CH3Cl Methyl chloride 3.184 4.416 -1.232
CH3CH2CH2CN Butanenitrile 7.178 8.400 -1.222
C6H5CHO benzaldehyde 11.587 12.800 -1.213
HCl Hydrogen chloride 1.310 2.515 -1.204
HCl Hydrogen chloride 1.311 2.515 -1.203
CHCCH2CH3 1-Butyne 6.232 7.410 -1.178
C6H12 hex-1-ene 10.476 11.650 -1.174
CF3Cl Methane, chlorotrifluoro- 3.481 4.650 -1.170
C2H6O2S Dimethyl sulfone 7.232 8.401 -1.169
C10H8 naphthalene 16.251 17.400 -1.149
CH3CCH propyne 4.422 5.550 -1.128
C6H4Cl2 1,3-dichlorobenzene 12.627 13.729 -1.102
C4H10O Methyl propyl ether 7.784 8.860 -1.076
CH3SOCH3 Dimethyl sulfoxide 6.894 7.969 -1.075
SeF6 Selenium hexafluoride 4.250 5.320 -1.070
NH2CH2CH2CH3 1-Propanamine 6.636 7.700 -1.064
SiH4 Silane 3.731 4.777 -1.046
SiH4 Silane 3.732 4.777 -1.046
C5H10O 3-Pentanone 8.895 9.930 -1.035
CH3SH Methanethiol 4.158 5.186 -1.029
CH3SH Methanethiol 4.158 5.186 -1.029
CH2CHCHO Acrolein 5.362 6.379 -1.017
C4H2 Diacetylene 5.823 6.811 -0.987
C5H8O Cyclopentanone 8.286 9.250 -0.964
C2N2 Cyanogen 4.063 5.015 -0.952
OCS Carbonyl sulfide 4.157 5.090 -0.933
C4H4O Furan 6.298 7.230 -0.931
C2H2 Acetylene 2.557 3.487 -0.930
C2H2 Acetylene 2.557 3.487 -0.929
C3H7OC3H7 di-n-propyl ether 11.304 12.219 -0.915
C4H5N Pyrrole 7.047 7.940 -0.893
CH3CH2COOH Propanoic Acid 6.074 6.960 -0.887
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.168 8.049 -0.881
SF6 Sulfur Hexafluoride 3.616 4.490 -0.874
C4H10O Ethoxy ethane 7.864 8.730 -0.865
N2H4 Hydrazine 2.596 3.460 -0.864
CH2CHCHO Acrolein 5.519 6.379 -0.860
C4H10O 1-Butanol 7.716 8.570 -0.854
GeF4 Germanium tetrafluoride 3.200 4.050 -0.850
CH3OCH3 Dimethyl ether 4.318 5.160 -0.842
CH2CHCH2CH3 1-Butene 6.990 7.830 -0.840
PH3 Phosphine 3.417 4.237 -0.819
PH3 Phosphine 3.418 4.237 -0.819
C2H5CN ethyl cyanide 5.437 6.240 -0.803
CH3CH2OH Ethanol 4.315 5.112 -0.797
CH3CH2CH2CH3 Butane 7.224 8.020 -0.796
CF3CHF2 pentafluoroethane 3.828 4.623 -0.795
C2H4 Ethylene 3.405 4.188 -0.783
C2H4 Ethylene 3.407 4.188 -0.781
CH2CHCH3 Propene 5.222 5.990 -0.768
CH3CH2CHO Propanal 5.582 6.350 -0.767
CH2CO Ketene 3.639 4.400 -0.760
C4H8O2 Ethyl acetate 7.862 8.620 -0.758
B2H6 Diborane 4.361 5.115 -0.754
B2H6 Diborane 4.361 5.115 -0.754
C3H4N2 1H-Imidazole 6.344 7.090 -0.746
C6H6 Benzene 9.218 9.959 -0.742
NF3 Nitrogen trifluoride 2.107 2.810 -0.702
HCOOC2H5 Ethyl formate 6.189 6.880 -0.692
C2H4O Ethylene oxide 3.748 4.431 -0.683
CH2F2 Methane, difluoro- 2.084 2.761 -0.677
CH3COCH3 Acetone 5.595 6.270 -0.675
C3H7OH 1-Propanol 6.001 6.670 -0.669
SO2 Sulfur dioxide 3.222 3.882 -0.660
SO2 Sulfur dioxide 3.222 3.882 -0.660
O2 Oxygen diatomic 0.908 1.562 -0.654
O2 Oxygen diatomic 0.911 1.562 -0.650
O2 Oxygen diatomic 0.912 1.562 -0.650
CHF3 Methane, trifluoro- 2.155 2.801 -0.646
NH3 Ammonia 1.460 2.103 -0.643
NH3 Ammonia 1.461 2.103 -0.642
C3H6 Cyclopropane 4.998 5.640 -0.642
C3H6 Cyclopropane 4.999 5.640 -0.641
CH3OH Methyl alcohol 2.575 3.210 -0.635
NO Nitric oxide 1.068 1.698 -0.630
NO Nitric oxide 1.068 1.698 -0.630
CHONH2 formamide 3.450 4.080 -0.629
C3H6O3 1,3,5-Trioxane 6.397 7.020 -0.622
H2CO Formaldehyde 2.152 2.770 -0.618
H2CO Formaldehyde 2.152 2.770 -0.618
H2CO Formaldehyde 2.153 2.770 -0.617
CHONH2 formamide 3.465 4.080 -0.614
F2SO Thionyl Fluoride 3.313 3.927 -0.613
HCN Hydrogen cyanide 1.981 2.593 -0.613
HCN Hydrogen cyanide 1.981 2.593 -0.612
CH3NH2 methyl amine 3.150 3.754 -0.604
CH3NH2 methyl amine 3.150 3.754 -0.604
CH3NO2 Methane, nitro- 4.207 4.800 -0.592
CH2CCH2 allene 5.106 5.690 -0.584
H2O Water 0.933 1.501 -0.568
H2O Water 0.933 1.501 -0.568
CH3CN Acetonitrile 3.724 4.280 -0.555
PF5 Phosphorus pentafluoride 3.098 3.650 -0.552
HCOOH Formic acid 2.791 3.319 -0.529
HCOOH Formic acid 2.791 3.319 -0.529
N2O Nitrous oxide 2.492 2.998 -0.506
N2O Nitrous oxide 2.493 2.998 -0.505
CH3F Methyl fluoride 2.044 2.540 -0.496
CH3F Methyl fluoride 2.045 2.540 -0.495
HCOOH Formic acid 2.831 3.319 -0.489
C2H6 Ethane 3.771 4.226 -0.456
C2H6 Ethane 3.771 4.226 -0.455
C3F6 hexafluoropropene 5.387 5.838 -0.452
SO3 Sulfur trioxide 3.853 4.297 -0.444
GeH4 Germane 4.341 4.770 -0.429
GeH4 Germane 4.341 4.770 -0.429
C3H8 Propane 5.503 5.921 -0.419
C3H8 Propane 5.503 5.921 -0.419
F2 Fluorine diatomic 0.747 1.160 -0.413
F2 Fluorine diatomic 0.747 1.160 -0.413
CH4 Methane 2.049 2.448 -0.399
CH4 Methane 2.049 2.448 -0.399
CO Carbon monoxide 1.566 1.953 -0.387
H2 Hydrogen diatomic 0.416 0.787 -0.371
CH3CHO Acetaldehyde 3.926 4.278 -0.352
HF Hydrogen fluoride 0.466 0.800 -0.334
HF Hydrogen fluoride 0.466 0.800 -0.334
CO2 Carbon dioxide 2.192 2.507 -0.316
CO2 Carbon dioxide 2.192 2.507 -0.316
N2 Nitrogen diatomic 1.414 1.710 -0.296
N2 Nitrogen diatomic 1.414 1.710 -0.296
N2 Nitrogen diatomic 1.414 1.710 -0.296
CO Carbon monoxide 1.697 1.953 -0.256
H2+ Hydrogen cation 0.317 0.469 -0.153
C10H8 Azulene 18.153 15.520 2.633