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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 PBEPBE/Def2TZVPP

species name calculated experimental difference
C4H8O2 Butanoic acid 8.663    
NaLi lithium sodium 31.301 39.999 -8.699
NaLi lithium sodium 31.358 39.999 -8.641
K Potassium atom 39.111 43.400 -4.289
ClF3 Chlorine trifluoride 3.599 7.483 -3.884
ClF3 Chlorine trifluoride 4.119 7.483 -3.364
SiH3Cl chlorosilane 5.865 9.113 -3.249
SiH3Cl chlorosilane 5.865 9.113 -3.248
CH3CHClCH2CH3 Butane, 2-chloro- 9.639 12.499 -2.860
CH2ClCH2CH3 Propane, 1-chloro- 7.676 10.000 -2.324
CH2ClCH2CH3 Propane, 1-chloro- 7.757 10.000 -2.243
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.687 11.301 -1.614
PCl3 Phosphorus trichloride 9.063 10.634 -1.571
C6H5Br bromobenzene 13.183 14.700 -1.517
CS2 Carbon disulfide 7.276 8.749 -1.473
CS2 Carbon disulfide 7.276 8.749 -1.473
AsCl3 Arsenous trichloride 9.948 11.370 -1.422
BeH2 beryllium dihydride 2.927 4.340 -1.413
TiCl4 Titanium tetrachloride 13.663 15.001 -1.337
CSe2 Carbon diselenide 9.940 11.269 -1.330
PBr3 Phosphorus tribromide 13.101 14.380 -1.279
HI Hydrogen iodide 4.193 5.453 -1.260
HI Hydrogen iodide 4.194 5.453 -1.259
CH2CHCHCH2 1,3-Butadiene 7.641 8.881 -1.240
Cl2 Chlorine diatomic 3.387 4.610 -1.223
BCl3 Borane, trichloro- 7.500 8.700 -1.200
BCl3 Borane, trichloro- 7.500 8.700 -1.200
HCCCl Chloroacetylene 4.937 6.070 -1.133
Cl2CS Thiophosgene 8.451 9.573 -1.122
CH2Cl2 Methylene chloride 5.542 6.659 -1.117
CH2Cl2 Methylene chloride 5.543 6.659 -1.116
C5H12O 1-Pentanol 10.540 11.581 -1.040
P Phosphorus atom 2.623 3.630 -1.007
GeCl4 Germanium Tetrachloride 11.496 12.490 -0.995
As4 Arsenic tetramer 16.324 17.293 -0.969
As4 Arsenic tetramer 16.325 17.293 -0.968
CH2ClCHCl2 1,1,2-trichloroethane 9.331 10.260 -0.930
C2H3Br vinyl bromide 6.691 7.590 -0.899
CH3I methyl iodide 6.428 7.325 -0.897
CH3I methyl iodide 6.431 7.325 -0.894
CHBr3 bromoform 10.946 11.840 -0.894
Br2 Bromine diatomic 5.547 6.431 -0.885
Br2 Bromine diatomic 5.548 6.431 -0.884
CHFCl2 fluorodichloromethane 5.732 6.611 -0.878
H2Se Hydrogen selenide 3.895 4.770 -0.875
PF3 Phosphorus trifluoride 3.542 4.414 -0.873
Xe Xenon atom 3.136 4.005 -0.869
C2H3Cl Ethene, chloro- 5.565 6.410 -0.845
SiCl4 Silane, tetrachloro- 10.429 11.269 -0.840
CCl2O Phosgene 5.959 6.790 -0.831
HBr hydrogen bromide 2.791 3.616 -0.825
CH2Br2 dibromomethane 7.858 8.680 -0.822
CH2Br2 dibromomethane 7.858 8.680 -0.822
H2S Hydrogen sulfide 2.812 3.631 -0.819
H2S Hydrogen sulfide 2.812 3.631 -0.818
C2H4S Thiirane 6.100 6.910 -0.810
P4 Phosphorus tetramer 12.792 13.589 -0.797
CH3CH2Cl Ethyl chloride 5.816 6.590 -0.774
CCl3CHO trichloroacetaldehyde 9.737 10.500 -0.763
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.269 8.030 -0.762
CCl4 Carbon tetrachloride 9.243 10.002 -0.759
O3 Ozone 2.320 3.079 -0.759
CCl4 Carbon tetrachloride 9.247 10.002 -0.755
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.651 8.401 -0.749
CH2CHCHCH2 1,3-Butadiene 8.136 8.881 -0.745
CHCl3 Chloroform 7.389 8.129 -0.741
CHCl3 Chloroform 7.389 8.129 -0.741
CH3CCl3 Ethane, 1,1,1-trichloro- 9.391 10.120 -0.729
CFCl3 Trichloromonofluoromethane 7.527 8.249 -0.723
HCl Hydrogen chloride 1.795 2.515 -0.720
HCl Hydrogen chloride 1.795 2.515 -0.720
BrCN Cyanogen bromide 5.109 5.824 -0.714
BrCN Cyanogen bromide 5.109 5.824 -0.714
CH3Br methyl bromide 4.897 5.610 -0.713
CH3Br methyl bromide 4.900 5.610 -0.710
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.815 6.499 -0.684
CH3CHBrCH3 i-propyl bromide 8.940 9.600 -0.660
CH3SCH3 Dimethyl sulfide 6.896 7.550 -0.654
CH3SCH3 Dimethyl sulfide 6.896 7.550 -0.654
OCS Carbonyl sulfide 4.455 5.090 -0.635
OCS Carbonyl sulfide 4.455 5.090 -0.635
N2O4 Dinitrogen tetroxide 5.866 6.495 -0.628
N2O4 Dinitrogen tetroxide 5.867 6.495 -0.628
C2H6O2S Dimethyl sulfone 7.780 8.401 -0.621
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.537 8.150 -0.613
CH3Cl Methyl chloride 3.810 4.416 -0.606
CH3Cl Methyl chloride 3.812 4.416 -0.604
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.402 8.000 -0.599
CH3CHCl2 Ethane, 1,1-dichloro- 7.578 8.161 -0.583
AsH3 Arsine 4.890 5.468 -0.578
SO2 Sulfur dioxide 3.309 3.882 -0.574
SO2 Sulfur dioxide 3.309 3.882 -0.573
CH3CH2SH ethanethiol 6.811 7.380 -0.569
CF2Cl2 difluorodichloromethane 5.822 6.370 -0.548
CF2Cl2 difluorodichloromethane 5.824 6.370 -0.546
CH2FCl fluorochloromethane 3.975 4.509 -0.534
(CH3)3CC(CH3)3 tetramethylbutane 15.080 15.610 -0.530
(CH3)3CC(CH3)3 tetramethylbutane 15.082 15.610 -0.527
NO2 Nitrogen dioxide 2.398 2.910 -0.512
NO2 Nitrogen dioxide 2.398 2.910 -0.512
CH3CH2SH ethanethiol 6.875 7.380 -0.505
CH3CH2SH ethanethiol 6.876 7.380 -0.504
CF3Cl Methane, chlorotrifluoro- 4.162 4.650 -0.488
CF3Cl Methane, chlorotrifluoro- 4.163 4.650 -0.487
CH2CO Ketene 3.914 4.400 -0.486
CH2CO Ketene 3.914 4.400 -0.486
CH2CCl2 Ethene, 1,1-dichloro- 7.357 7.830 -0.473
CHClCCl2 Trichloroethylene 9.280 9.751 -0.470
C2H2 Acetylene 3.031 3.487 -0.455
C2H2 Acetylene 3.032 3.487 -0.455
CH2ClCH2OH 2-Chloroethanol 6.429 6.880 -0.451
N2H4 Hydrazine 3.013 3.460 -0.447
N2O Nitrous oxide 2.581 2.998 -0.417
N2O Nitrous oxide 2.581 2.998 -0.417
SO3 Sulfur trioxide 3.881 4.297 -0.417
SO3 Sulfur trioxide 3.881 4.297 -0.417
C5H12 Propane, 2,2-dimethyl- 9.834 10.240 -0.406
CH3CCH propyne 5.150 5.550 -0.400
CH3CCH propyne 5.151 5.550 -0.399
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.605 8.000 -0.396
CF3Br Bromotrifluoromethane 5.257 5.650 -0.394
CF3Br Bromotrifluoromethane 5.258 5.650 -0.393
O2 Oxygen diatomic 1.175 1.562 -0.387
F2SO Thionyl Fluoride 3.547 3.927 -0.380
CH3CH2CH2CN Butanenitrile 8.025 8.400 -0.375
C2H4 Ethylene 3.823 4.188 -0.364
C2H4 Ethylene 3.824 4.188 -0.364
H2O Water 1.144 1.501 -0.357
H2O Water 1.144 1.501 -0.357
CH3SH Methanethiol 4.831 5.186 -0.356
CH3SH Methanethiol 4.831 5.186 -0.356
C5H11Cl Pentane, 1-chloro- 11.644 12.000 -0.356
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 17.534 17.886 -0.352
C2H8N2 Ethylenediamine 6.849 7.200 -0.351
CH2CHCHO Acrolein 6.032 6.379 -0.347
C5H5N Pyridine 9.148 9.493 -0.345
C3H4N2 1H-Pyrazole 6.885 7.230 -0.345
NH3 Ammonia 1.758 2.103 -0.345
NH3 Ammonia 1.759 2.103 -0.344
C4H4O Furan 6.894 7.230 -0.336
C4H4O Furan 6.895 7.230 -0.335
C6H12 Cyclohexane 10.666 11.000 -0.334
NF3 Nitrogen trifluoride 2.476 2.810 -0.333
NF3 Nitrogen trifluoride 2.477 2.810 -0.333
CHF2Cl difluorochloromethane 4.108 4.440 -0.331
C2H5Br Ethyl bromide 6.950 7.280 -0.330
C2H5Br Ethyl bromide 6.951 7.280 -0.329
O2 Oxygen diatomic 1.245 1.562 -0.317
O2 Oxygen diatomic 1.245 1.562 -0.317
C2N2 Cyanogen 4.701 5.015 -0.314
CH3SOCH3 Dimethyl sulfoxide 7.660 7.969 -0.310
CH3CH(NH2)CH3 2-Propanamine 7.461 7.769 -0.308
HCN Hydrogen cyanide 2.287 2.593 -0.307
HCN Hydrogen cyanide 2.287 2.593 -0.307
SF6 Sulfur Hexafluoride 4.185 4.490 -0.305
SF6 Sulfur Hexafluoride 4.185 4.490 -0.305
C4H5N Pyrrole 7.638 7.940 -0.302
CH2F2 Methane, difluoro- 2.460 2.761 -0.301
CH2F2 Methane, difluoro- 2.461 2.761 -0.300
CHCCH2CH3 1-Butyne 7.112 7.410 -0.298
H2CO Formaldehyde 2.475 2.770 -0.295
H2CO Formaldehyde 2.475 2.770 -0.295
C2H4O Ethylene oxide 4.145 4.431 -0.286
CH3CH2NH2 Ethylamine 5.586 5.870 -0.284
C2H4O Ethylene oxide 4.148 4.431 -0.283
NO Nitric oxide 1.418 1.698 -0.280
SeF6 Selenium hexafluoride 5.042 5.320 -0.278
CH3NO2 Methane, nitro- 4.522 4.800 -0.277
NH2CH2CH2CH3 1-Propanamine 7.427 7.700 -0.272
F2 Fluorine diatomic 0.893 1.160 -0.268
F2 Fluorine diatomic 0.893 1.160 -0.267
C3H8O2 Methane, dimethoxy- 7.447 7.700 -0.253
C2H6O2 1,2-Ethanediol 5.458 5.710 -0.252
CHF3 Methane, trifluoro- 2.550 2.801 -0.251
CHF3 Methane, trifluoro- 2.550 2.801 -0.251
C3H6 Cyclopropane 5.399 5.640 -0.241
C3H6 Cyclopropane 5.400 5.640 -0.240
BBr3 Boron tribromide 11.118 11.351 -0.233
CH3OH Methyl alcohol 2.981 3.210 -0.228
CH3OH Methyl alcohol 2.983 3.210 -0.227
CF4 Carbon tetrafluoride 2.600 2.824 -0.224
C6H5F Fluorobenzene 9.976 10.200 -0.224
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.656 9.879 -0.224
CH3CH2OH Ethanol 4.889 5.112 -0.224
CH3CH2OH Ethanol 4.891 5.112 -0.221
CH3COOH Acetic acid 4.932 5.149 -0.217
CHONH2 formamide 3.869 4.080 -0.210
CHONH2 formamide 3.870 4.080 -0.209
SiH4 Silane 4.569 4.777 -0.208
C5H8O Cyclopentanone 9.042 9.250 -0.208
C6H12 Cyclohexane 10.794 11.000 -0.206
SiH4 Silane 4.573 4.777 -0.205
HF Hydrogen fluoride 0.596 0.800 -0.205
HF Hydrogen fluoride 0.596 0.800 -0.205
C5H10 Cyclopentane 8.971 9.170 -0.199
CO2 Carbon dioxide 2.311 2.507 -0.196
CO2 Carbon dioxide 2.311 2.507 -0.196
CH3CH2COOH Propanoic Acid 6.765 6.960 -0.195
CH2CHCHO Acrolein 6.184 6.379 -0.195
CH2CHCHO Acrolein 6.185 6.379 -0.194
PH3 Phosphine 4.043 4.237 -0.194
PH3 Phosphine 4.043 4.237 -0.193
CH3OCH3 Dimethyl ether 4.971 5.160 -0.189
CF3CH2F 1,1,1,2-tetrafluoroethane 4.361 4.549 -0.188
CH3OCH3 Dimethyl ether 4.973 5.160 -0.187
HCOOH Formic acid 3.133 3.319 -0.186
HCOOH Formic acid 3.133 3.319 -0.186
Si2H6 disilane 9.231 9.410 -0.179
HD Deuterium hydride 0.613 0.791 -0.178
H2 Hydrogen diatomic 0.613 0.787 -0.174
GeF4 Germanium tetrafluoride 3.877 4.050 -0.173
D2 Deuterium diatomic 0.613 0.783 -0.170
GeF4 Germanium tetrafluoride 3.883 4.050 -0.167
C3H4N2 1H-Imidazole 6.927 7.090 -0.163
CF3CHF2 pentafluoroethane 4.463 4.623 -0.161
C6H5CHO benzaldehyde 12.645 12.800 -0.155
C6H5CHO benzaldehyde 12.647 12.800 -0.153
CH3F Methyl fluoride 2.389 2.540 -0.151
C6H5OCH3 Anisole 12.949 13.100 -0.151
CH3F Methyl fluoride 2.390 2.540 -0.150
C6H10O cyclohexanone 10.912 11.061 -0.149
CH2CHCH3 Propene 5.842 5.990 -0.148
C2H5CN ethyl cyanide 6.093 6.240 -0.147
C2H5CN ethyl cyanide 6.093 6.240 -0.147
CH2CHCH3 Propene 5.844 5.990 -0.146
BF3 Borane, trifluoro- 2.277 2.420 -0.143
CH3NH2 methyl amine 3.613 3.754 -0.141
CH3NH2 methyl amine 3.613 3.754 -0.140
N2 Nitrogen diatomic 1.573 1.710 -0.137
N2 Nitrogen diatomic 1.573 1.710 -0.137
B2H6 Diborane 4.980 5.115 -0.136
B2H6 Diborane 4.981 5.115 -0.134
CH3COCH2CH3 2-Butanone 8.061 8.190 -0.129
CH3COCH2CH3 2-Butanone 8.061 8.190 -0.129
CH3CH2CH2Br n-propyl bromide 8.946 9.070 -0.124
C6H5OH phenol 10.786 10.909 -0.123
CO Carbon monoxide 1.832 1.953 -0.121
CH3CH2CHO Propanal 6.231 6.350 -0.119
HCOOH Formic acid 3.203 3.319 -0.116
CH3CF3 Ethane, 1,1,1-trifluoro- 4.294 4.400 -0.106
C2F6 hexafluoroethane 4.565 4.668 -0.103
CH3CH2CH2CH3 Butane 7.920 8.020 -0.100
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.960 8.049 -0.090
C5H10 2-Pentene, (E)- 9.751 9.839 -0.088
CH3OCHO methyl formate 4.963 5.050 -0.087
SiF4 Silicon tetrafluoride 3.235 3.319 -0.085
C16H10 Pyrene 29.641 29.720 -0.079
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.802 7.880 -0.078
CH3CCCH3 2-Butyne 7.406 7.480 -0.075
CH4 Methane 2.375 2.448 -0.073
C3H7NO dimethylformamide 7.737 7.809 -0.073
CH4 Methane 2.377 2.448 -0.071
C3H7NO dimethylformamide 7.738 7.809 -0.071
C4H10O Methyl propyl ether 8.794 8.860 -0.066
CHOCH2CH2CH3 Butanal 8.116 8.180 -0.064
C6H6 Benzene 9.897 9.959 -0.062
C6H6 Benzene 9.897 9.959 -0.062
H2+ Hydrogen cation 0.411 0.469 -0.058
CH2CHCH2CH2CH3 1-pentene 9.593 9.650 -0.057
CH3CN Acetonitrile 4.225 4.280 -0.054
CH3CN Acetonitrile 4.226 4.280 -0.054
C4H4O2 2-Oxetanone, 4-methylene- 7.947 8.000 -0.054
C4H6O2 2,3-Butanedione 8.150 8.201 -0.050
C4H6O2 2,3-Butanedione 8.150 8.201 -0.050
C4H6O2 2,3-Butanedione 8.151 8.201 -0.050
FCN Cyanogen fluoride 2.500 2.550 -0.050
C2H6 Ethane 4.177 4.226 -0.049
CH2CHCH2CH3 1-Butene 7.790 7.830 -0.040
C3H5Cl 1-Propene, 3-chloro- 7.364 7.400 -0.037
C5H10O 3-Pentanone 9.897 9.930 -0.033
CH3COCH3 Acetone 6.237 6.270 -0.033
CH3COCH3 Acetone 6.237 6.270 -0.032
CH3COCH3 Acetone 6.238 6.270 -0.031
CH3CONH2 Acetamide 5.640 5.670 -0.030
C3H8O2 Methane, dimethoxy- 7.671 7.700 -0.029
C4H4S Thiophene 8.981 9.010 -0.028
CH3CH2CH2CH3 Butane 8.000 8.020 -0.020
PF5 Phosphorus pentafluoride 3.633 3.650 -0.017
PF5 Phosphorus pentafluoride 3.633 3.650 -0.017
CH3CH(CH3)CH3 Isobutane 7.994 8.009 -0.015
CHOCHCHCH3 2-Butenal 8.488 8.500 -0.012
C4H4N2O2 Uracil 10.079 10.090 -0.011
C5H11N Piperidine 10.310 10.320 -0.009
C6H4O2 parabenzoquinone 11.222 11.229 -0.007
C2H6 Ethane 4.230 4.226 0.003
C2H6 Ethane 4.230 4.226 0.004
C3F8 perfluoropropane 6.533 6.525 0.008
C6H15N triethylamine 13.389 13.380 0.010
C5H12 Pentane 9.896 9.879 0.016
HCOOC2H5 Ethyl formate 6.902 6.880 0.022
CH3COOCH3 methyl acetate 6.836 6.811 0.025
C6H12 hex-1-ene 11.676 11.650 0.026
CH3C6H4CH3 paraxylene 14.291 14.260 0.031
C5H10O 2-Pentanone 9.964 9.930 0.035
C5H10O 2-Pentanone 9.965 9.930 0.035
CH2CCH2 allene 5.726 5.690 0.036
CH2CCH2 allene 5.726 5.690 0.036
C3H8O3 1,2,3-Propanetriol 7.904 7.860 0.044
C4H10O 2-Butanol, (.+/-.)- 8.618 8.570 0.048
C4H10O 1-Butanol 8.625 8.570 0.055
C3H7OH 1-Propanol 6.726 6.670 0.056
CH3CHCHCH3 2-Butene, (E)- 7.938 7.880 0.057
C4H10O 1-Butanol 8.634 8.570 0.065
C5H11N Piperidine 10.389 10.320 0.070
C3H7OH 1-Propanol 6.742 6.670 0.072
CH2CHCH2CH2CH3 1-pentene 9.728 9.650 0.078
C2H5F fluoroethane 4.255 4.164 0.091
C6H5Cl chlorobenzene 11.955 11.861 0.094
C5H12O Propane, 1-ethoxy- 10.778 10.680 0.098
CH3CHOHCH3 Isopropyl alcohol 6.781 6.670 0.111
C6H10 1-Hexyne 11.021 10.900 0.121
C6H5NH2 aniline 11.703 11.581 0.122
C10H8 naphthalene 17.536 17.400 0.136
C4H8O2 1,4-Dioxane 8.571 8.430 0.141
CH3CHO Acetaldehyde 4.427 4.278 0.149
CH3CHO Acetaldehyde 4.428 4.278 0.150
C4H2 Diacetylene 6.963 6.811 0.152
C4H10O Ethoxy ethane 8.883 8.730 0.153
C4H10O Ethoxy ethane 8.883 8.730 0.154
CH3NHCH3 Dimethylamine 5.608 5.447 0.161
C4H8O2 Ethyl acetate 8.789 8.620 0.169
C4H5N (E)-2-Butenenitrile 8.371 8.201 0.170
C3H7ONO Propyl nitrite 8.678 8.500 0.178
C3H6O3 1,3,5-Trioxane 7.197 7.020 0.178
CO Carbon monoxide 2.135 1.953 0.182
C6H14 Hexane 11.815 11.630 0.185
C6H5CH3 toluene 12.051 11.861 0.191
C6H5CHCH2 Styrene 14.602 14.409 0.193
C3H8 Propane 6.114 5.921 0.193
C3H8 Propane 6.114 5.921 0.193
C5H9N Propanenitrile, 2,2-dimethyl- 9.793 9.591 0.203
C9H20 Nonane 17.639 17.370 0.269
C3H7ONO Propyl nitrite 8.778 8.500 0.278
C3H7OC3H7 di-n-propyl ether 12.559 12.219 0.340
C10H16 adamantane 16.279 15.930 0.349
C3H2N2 Malononitrile 6.146 5.790 0.356
C7H16 heptane 13.742 13.371 0.372
C6H4Cl2 1,3-dichlorobenzene 14.119 13.729 0.389
C3F6 hexafluoropropene 6.237 5.838 0.399
GeH4 Germane 5.181 4.770 0.411
GeH4 Germane 5.183 4.770 0.413
C6H5NO2 Nitrobenzene 12.675 12.259 0.416
N2 Nitrogen diatomic 2.129 1.710 0.419
C8H18 Octane 15.684 15.239 0.445
C2H5SC2H5 Diethyl sulfide 11.001 10.549 0.452
C3H7OC3H7 di-n-propyl ether 12.683 12.219 0.464
C10H22 Decane 19.603 19.100 0.504
CH3COCH3 Acetone 6.779 6.270 0.509
N(CH3)3 Trimethylamine 7.618 7.076 0.542
C6H5CN phenyl cyanide 12.646 11.981 0.666
C5H8 Spiropentane 8.746 8.049 0.697
C14H10 Phenanthrene 25.637 24.779 0.858
C6F6 hexafluorobenzene 10.596 9.580 1.016
C5H12 Butane, 2-methyl- 9.819 8.770 1.050
B3N3H6 borazine 9.346 8.000 1.346
C12H10 biphenyl 21.377 19.640 1.737
C24H12 Coronene 45.769 42.499 3.270
C10H8 Azulene 18.992 15.520 3.472
C10H8 Azulene 18.992 15.520 3.472
CaO Calcium monoxide 7.805 2.841 4.964
CaO Calcium monoxide 7.818 2.841 4.978
MgO magnesium oxide 7.673 1.750 5.922