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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 MP2/TZVP

species name calculated experimental difference
C4H8O2 Butanoic acid 7.841    
Li Lithium atom 7.418 24.330 -16.912
NaLi lithium sodium 28.152 39.999 -11.847
NaLi lithium sodium 28.323 39.999 -11.676
CaO Calcium monoxide -5.915 2.841 -8.755
N2 Nitrogen diatomic -4.383 1.710 -6.093
SiH3Cl chlorosilane 4.757 9.113 -4.357
SiH3Cl chlorosilane 4.759 9.113 -4.354
ClF3 Chlorine trifluoride 3.323 7.483 -4.160
ClF3 Chlorine trifluoride 3.566 7.483 -3.918
CH3CHClCH2CH3 Butane, 2-chloro- 8.591 12.499 -3.908
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.982 17.886 -3.904
PBr3 Phosphorus tribromide 10.741 14.380 -3.639
CH2ClCH2CH3 Propane, 1-chloro- 6.839 10.000 -3.161
PCl3 Phosphorus trichloride 7.540 10.634 -3.094
CHBr3 bromoform 8.788 11.840 -3.052
AsCl3 Arsenous trichloride 8.365 11.370 -3.005
C6H5Br bromobenzene 11.874 14.700 -2.826
SiCl4 Silane, tetrachloro- 8.487 11.269 -2.782
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.590 11.301 -2.711
BCl3 Borane, trichloro- 6.260 8.700 -2.440
BCl3 Borane, trichloro- 6.261 8.700 -2.439
Cl2CS Thiophosgene 7.171 9.573 -2.402
CCl4 Carbon tetrachloride 7.616 10.002 -2.386
CCl4 Carbon tetrachloride 7.616 10.002 -2.386
C16H10 Pyrene 27.349 29.720 -2.371
CH2Br2 dibromomethane 6.310 8.680 -2.371
CH2ClCHCl2 1,1,2-trichloroethane 7.910 10.260 -2.350
CCl3CHO trichloroacetaldehyde 8.240 10.500 -2.260
TiCl4 Titanium tetrachloride 12.747 15.001 -2.254
BeH2 beryllium dihydride 2.118 4.340 -2.222
As4 Arsenic tetramer 15.133 17.293 -2.160
Br2 Bromine diatomic 4.289 6.431 -2.143
C5H12O 1-Pentanol 9.452 11.581 -2.128
CH2Cl2 Methylene chloride 4.565 6.659 -2.094
CH3CCl3 Ethane, 1,1,1-trichloro- 8.026 10.120 -2.094
CH2Cl2 Methylene chloride 4.566 6.659 -2.093
CHCl3 Chloroform 6.062 8.129 -2.068
CHCl3 Chloroform 6.063 8.129 -2.067
CSe2 Carbon diselenide 9.229 11.269 -2.040
CFCl3 Trichloromonofluoromethane 6.242 8.249 -2.008
C14H10 Anthracene 24.693 26.700 -2.007
BBr3 Boron tribromide 9.350 11.351 -2.001
HCCCl Chloroacetylene 4.089 6.070 -1.981
Cl2 Chlorine diatomic 2.633 4.610 -1.977
CHClCCl2 Trichloroethylene 7.785 9.751 -1.965
C2H3Br vinyl bromide 5.658 7.590 -1.932
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.521 8.401 -1.880
CHFCl2 fluorodichloromethane 4.744 6.611 -1.867
CS2 Carbon disulfide 6.883 8.749 -1.866
CS2 Carbon disulfide 6.883 8.749 -1.866
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.165 8.030 -1.865
P Phosphorus atom 1.769 3.630 -1.861
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.342 8.150 -1.808
H2Se Hydrogen selenide 2.974 4.770 -1.797
CH3CHBrCH3 i-propyl bromide 7.808 9.600 -1.792
(CH3)3CC(CH3)3 tetramethylbutane 13.849 15.610 -1.760
CH2CHCHCH2 1,3-Butadiene 7.153 8.881 -1.728
CCl2O Phosgene 5.112 6.790 -1.678
Br Bromine atom 1.390 3.050 -1.660
CH3CHCl2 Ethane, 1,1-dichloro- 6.501 8.161 -1.659
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.342 8.000 -1.658
C5H11Cl Pentane, 1-chloro- 10.346 12.000 -1.654
HBr hydrogen bromide 1.978 3.616 -1.637
CH3Br methyl bromide 3.992 5.610 -1.618
Na Sodium atom 22.497 24.110 -1.613
C2H3Cl Ethene, chloro- 4.801 6.410 -1.609
NO2 Nitrogen dioxide 1.311 2.910 -1.599
NO2 Nitrogen dioxide 1.321 2.910 -1.590
BrCN Cyanogen bromide 4.262 5.824 -1.561
CH2CCl2 Ethene, 1,1-dichloro- 6.276 7.830 -1.554
CH3CH2Cl Ethyl chloride 5.055 6.590 -1.535
CF2Cl2 difluorodichloromethane 4.848 6.370 -1.522
CF2Cl2 difluorodichloromethane 4.849 6.370 -1.522
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.481 8.000 -1.519
CH3SCH3 Dimethyl sulfide 6.041 7.550 -1.509
CH3SCH3 Dimethyl sulfide 6.043 7.550 -1.507
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.020 6.499 -1.479
C9H20 Nonane 15.916 17.370 -1.455
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.047 6.499 -1.453
Si2H6 disilane 7.961 9.410 -1.449
C10H22 Decane 17.671 19.100 -1.428
O3 Ozone 1.659 3.079 -1.420
P4 Phosphorus tetramer 12.194 13.589 -1.394
Cl Chlorine atom 0.800 2.180 -1.380
Cl Chlorine atom 0.800 2.180 -1.380
H2S Hydrogen sulfide 2.252 3.631 -1.379
H2S Hydrogen sulfide 2.252 3.631 -1.378
C6H15N triethylamine 12.002 13.380 -1.377
AsH3 Arsine 4.093 5.468 -1.375
CH3CH2SH ethanethiol 6.011 7.380 -1.368
C2H4S Thiirane 5.548 6.910 -1.362
C2H5Br Ethyl bromide 5.930 7.280 -1.350
CF3Br Bromotrifluoromethane 4.321 5.650 -1.330
CH3CH2SH ethanethiol 6.065 7.380 -1.315
CH3CH2CH2Br n-propyl bromide 7.768 9.070 -1.302
CH2ClCH2OH 2-Chloroethanol 5.579 6.880 -1.301
PF3 Phosphorus trifluoride 3.154 4.414 -1.260
C6H5OCH3 Anisole 11.842 13.100 -1.257
C5H12 Propane, 2,2-dimethyl- 8.995 10.240 -1.245
CH3Cl Methyl chloride 3.186 4.416 -1.230
CH3Cl Methyl chloride 3.187 4.416 -1.229
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.663 9.879 -1.217
CH3CH2CH2CN Butanenitrile 7.192 8.400 -1.208
HCl Hydrogen chloride 1.309 2.515 -1.205
HCl Hydrogen chloride 1.310 2.515 -1.205
CH2FCl fluorochloromethane 3.317 4.509 -1.193
C6H5CHO benzaldehyde 11.612 12.800 -1.188
CF3Cl Methane, chlorotrifluoro- 3.482 4.650 -1.168
CF3Cl Methane, chlorotrifluoro- 3.483 4.650 -1.167
CHCCH2CH3 1-Butyne 6.247 7.410 -1.163
C2H6O2S Dimethyl sulfone 7.246 8.401 -1.154
C6H12 hex-1-ene 10.498 11.650 -1.152
C6H5CHCH2 Styrene 13.260 14.409 -1.150
C6H10 1-Hexyne 9.767 10.900 -1.133
C2H8N2 Ethylenediamine 6.072 7.200 -1.129
CH3CCH propyne 4.432 5.550 -1.118
C10H8 naphthalene 16.289 17.400 -1.111
CH3CCCH3 2-Butyne 6.375 7.480 -1.105
C5H10 2-Pentene, (E)- 8.740 9.839 -1.099
C6H12 Cyclohexane 9.908 11.000 -1.092
C6H4Cl2 1,3-dichlorobenzene 12.643 13.729 -1.086
C5H12O Propane, 1-ethoxy- 9.601 10.680 -1.078
C8H18 Octane 14.165 15.239 -1.074
CH3CH(NH2)CH3 2-Propanamine 6.697 7.769 -1.073
C6H10O cyclohexanone 9.995 11.061 -1.066
CH3SOCH3 Dimethyl sulfoxide 6.906 7.969 -1.063
C4H10O Methyl propyl ether 7.800 8.860 -1.060
SeF6 Selenium hexafluoride 4.262 5.320 -1.057
C6H4O2 parabenzoquinone 10.174 11.229 -1.056
NH2CH2CH2CH3 1-Propanamine 6.649 7.700 -1.050
NH2CH2CH2CH3 1-Propanamine 6.649 7.700 -1.050
C3H8O2 Methane, dimethoxy- 6.653 7.700 -1.047
Ar Argon atom 0.619 1.664 -1.045
SiH4 Silane 3.734 4.777 -1.044
SiH4 Silane 3.734 4.777 -1.043
CH3SH Methanethiol 4.160 5.186 -1.026
CH3SH Methanethiol 4.161 5.186 -1.026
C5H10O 3-Pentanone 8.913 9.930 -1.017
CHF2Cl difluorochloromethane 3.428 4.440 -1.012
CH2CHCHO Acrolein 5.372 6.379 -1.008
C4H2 Diacetylene 5.834 6.811 -0.976
CHOCHCHCH3 2-Butenal 7.529 8.500 -0.971
C6H5F Fluorobenzene 9.232 10.200 -0.968
C6H5Cl chlorobenzene 10.896 11.861 -0.965
C5H5N Pyridine 8.535 9.493 -0.958
C5H10O 2-Pentanone 8.972 9.930 -0.958
C6H5OH phenol 9.958 10.909 -0.951
C7H16 heptane 12.420 13.371 -0.950
C5H8O Cyclopentanone 8.303 9.250 -0.947
C2N2 Cyanogen 4.069 5.015 -0.946
C6H14 Hexane 10.684 11.630 -0.945
CH3COCH2CH3 2-Butanone 7.257 8.190 -0.934
OCS Carbonyl sulfide 4.158 5.090 -0.933
OCS Carbonyl sulfide 4.158 5.090 -0.932
C2H2 Acetylene 2.562 3.487 -0.925
C2H2 Acetylene 2.562 3.487 -0.925
C5H12 Pentane 8.956 9.879 -0.924
CH3CH2NH2 Ethylamine 4.949 5.870 -0.921
C4H4O Furan 6.310 7.230 -0.920
C4H4O Furan 6.311 7.230 -0.919
C2H6O2 1,2-Ethanediol 4.793 5.710 -0.917
C5H10 Cyclopentane 8.254 9.170 -0.916
CH2CHCH2CH2CH3 1-pentene 8.754 9.650 -0.896
C5H11N Piperidine 9.425 10.320 -0.894
C4H6O2 2,3-Butanedione 7.310 8.201 -0.891
C3H7OC3H7 di-n-propyl ether 11.329 12.219 -0.891
C3F8 perfluoropropane 5.641 6.525 -0.884
CHOCH2CH2CH3 Butanal 7.300 8.180 -0.880
C4H5N Pyrrole 7.061 7.940 -0.879
CH3CH2COOH Propanoic Acid 6.085 6.960 -0.875
C3H8O3 1,2,3-Propanetriol 6.985 7.860 -0.875
B Boron atom 2.156 3.030 -0.874
SF6 Sulfur Hexafluoride 3.623 4.490 -0.867
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.183 8.049 -0.867
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.021 7.880 -0.860
N2H4 Hydrazine 2.601 3.460 -0.859
CH2CHCHO Acrolein 5.529 6.379 -0.851
CH2CHCHO Acrolein 5.529 6.379 -0.851
GeF4 Germanium tetrafluoride 3.199 4.050 -0.850
C4H10O Ethoxy ethane 7.879 8.730 -0.850
GeF4 Germanium tetrafluoride 3.200 4.050 -0.850
C4H10O Ethoxy ethane 7.881 8.730 -0.849
C4H5N (E)-2-Butenenitrile 7.352 8.201 -0.848
C4H10O 1-Butanol 7.731 8.570 -0.838
CH3OCH3 Dimethyl ether 4.324 5.160 -0.836
CH3OCH3 Dimethyl ether 4.326 5.160 -0.834
C4H10O 2-Butanol, (.+/-.)- 7.740 8.570 -0.829
CH2CHCH2CH3 1-Butene 7.004 7.830 -0.826
PH3 Phosphine 3.415 4.237 -0.822
PH3 Phosphine 3.416 4.237 -0.821
C3H7NO dimethylformamide 7.000 7.809 -0.809
C4H8O2 1,4-Dioxane 7.622 8.430 -0.809
CH3CHCHCH3 2-Butene, (E)- 7.075 7.880 -0.806
C2H5CN ethyl cyanide 5.448 6.240 -0.792
CF3CHF2 pentafluoroethane 3.834 4.623 -0.789
CH3CH2OH Ethanol 4.323 5.112 -0.789
CH3CH2OH Ethanol 4.323 5.112 -0.789
CF3CH2F 1,1,1,2-tetrafluoroethane 3.769 4.549 -0.781
CH3CH2CH2CH3 Butane 7.239 8.020 -0.781
C2H4 Ethylene 3.413 4.188 -0.774
C10H16 adamantane 15.156 15.930 -0.774
C2H4 Ethylene 3.414 4.188 -0.774
C3H7ONO Propyl nitrite 7.727 8.500 -0.773
CH2CHCH3 Propene 5.232 5.990 -0.757
CH3CH2CHO Propanal 5.593 6.350 -0.757
CH2CHCH3 Propene 5.233 5.990 -0.757
CH3CH2CHO Propanal 5.593 6.350 -0.757
CH2CO Ketene 3.644 4.400 -0.756
CH3CH(CH3)CH3 Isobutane 7.255 8.009 -0.755
CH2CO Ketene 3.646 4.400 -0.754
C2F6 hexafluoroethane 3.916 4.668 -0.752
C2H5SC2H5 Diethyl sulfide 9.805 10.549 -0.744
C4H8O2 Ethyl acetate 7.878 8.620 -0.741
B2H6 Diborane 4.377 5.115 -0.739
B2H6 Diborane 4.377 5.115 -0.739
B2H6 Diborane 4.377 5.115 -0.739
C4H4O2 2-Oxetanone, 4-methylene- 7.266 8.000 -0.735
C3H4N2 1H-Imidazole 6.355 7.090 -0.735
CH3COOH Acetic acid 4.426 5.149 -0.723
C6H6 Benzene 9.238 9.959 -0.722
C6H6 Benzene 9.238 9.959 -0.722
C4H4S Thiophene 8.291 9.010 -0.719
CH3COOCH3 methyl acetate 6.105 6.811 -0.705
C4H4N2O2 Uracil 9.387 10.090 -0.703
NF3 Nitrogen trifluoride 2.111 2.810 -0.699
NF3 Nitrogen trifluoride 2.111 2.810 -0.699
HCOOC2H5 Ethyl formate 6.200 6.880 -0.680
C5H9N Propanenitrile, 2,2-dimethyl- 8.912 9.591 -0.679
C2H4O Ethylene oxide 3.754 4.431 -0.676
C2H4O Ethylene oxide 3.756 4.431 -0.675
CH2F2 Methane, difluoro- 2.087 2.761 -0.674
CH2F2 Methane, difluoro- 2.088 2.761 -0.673
CH3COCH3 Acetone 5.602 6.270 -0.667
CH3COCH3 Acetone 5.606 6.270 -0.664
SiF4 Silicon tetrafluoride 2.657 3.319 -0.663
SO2 Sulfur dioxide 3.225 3.882 -0.657
C3H7OH 1-Propanol 6.013 6.670 -0.657
SO2 Sulfur dioxide 3.225 3.882 -0.657
O2 Oxygen diatomic 0.907 1.562 -0.655
C3H7OH 1-Propanol 6.017 6.670 -0.653
O2 Oxygen diatomic 0.911 1.562 -0.651
O2 Oxygen diatomic 0.911 1.562 -0.651
CHF3 Methane, trifluoro- 2.158 2.801 -0.643
CHF3 Methane, trifluoro- 2.158 2.801 -0.642
CH3CF3 Ethane, 1,1,1-trifluoro- 3.758 4.400 -0.641
NH3 Ammonia 1.462 2.103 -0.641
NH3 Ammonia 1.463 2.103 -0.640
C6H5NH2 aniline 10.947 11.581 -0.634
NO Nitric oxide 1.065 1.698 -0.633
NO Nitric oxide 1.066 1.698 -0.633
C3H6 Cyclopropane 5.010 5.640 -0.630
C3H6 Cyclopropane 5.010 5.640 -0.630
CH3OH Methyl alcohol 2.580 3.210 -0.630
CF4 Carbon tetrafluoride 2.198 2.824 -0.627
CHONH2 formamide 3.455 4.080 -0.625
CHONH2 formamide 3.455 4.080 -0.625
H2CO Formaldehyde 2.155 2.770 -0.615
H2CO Formaldehyde 2.155 2.770 -0.615
CH3OCHO methyl formate 4.436 5.050 -0.614
H2CO Formaldehyde 2.156 2.770 -0.614
F2SO Thionyl Fluoride 3.317 3.927 -0.610
HCN Hydrogen cyanide 1.984 2.593 -0.609
HCN Hydrogen cyanide 1.984 2.593 -0.609
C3H6O3 1,3,5-Trioxane 6.410 7.020 -0.609
CHONH2 formamide 3.471 4.080 -0.609
CH3NH2 methyl amine 3.156 3.754 -0.598
CH3NH2 methyl amine 3.156 3.754 -0.598
CH3CHOHCH3 Isopropyl alcohol 6.073 6.670 -0.597
CH3NO2 Methane, nitro- 4.214 4.800 -0.586
C Carbon atom 1.177 1.760 -0.583
H Hydrogen atom 0.086 0.667 -0.581
N2O4 Dinitrogen tetroxide 5.920 6.495 -0.575
CH2CCH2 allene 5.116 5.690 -0.574
CH2CCH2 allene 5.116 5.690 -0.574
H2O Water 0.934 1.501 -0.567
H2O Water 0.934 1.501 -0.567
BF3 Borane, trifluoro- 1.863 2.420 -0.557
CH3CN Acetonitrile 3.730 4.280 -0.549
PF5 Phosphorus pentafluoride 3.102 3.650 -0.547
PF5 Phosphorus pentafluoride 3.102 3.650 -0.547
C6H5NO2 Nitrobenzene 11.729 12.259 -0.531
HCOOH Formic acid 2.794 3.319 -0.525
HCOOH Formic acid 2.794 3.319 -0.525
HCOOH Formic acid 2.794 3.319 -0.525
CH3NHCH3 Dimethylamine 4.933 5.447 -0.515
N2O Nitrous oxide 2.494 2.998 -0.503
N2O Nitrous oxide 2.496 2.998 -0.502
CH3F Methyl fluoride 2.047 2.540 -0.493
CH3F Methyl fluoride 2.049 2.540 -0.491
HCOOH Formic acid 2.834 3.319 -0.485
C2H6 Ethane 3.779 4.226 -0.448
C2H6 Ethane 3.779 4.226 -0.448
C3F6 hexafluoropropene 5.396 5.838 -0.443
O Oxygen atom 0.359 0.802 -0.443
SO3 Sulfur trioxide 3.859 4.297 -0.438
SO3 Sulfur trioxide 3.859 4.297 -0.438
GeH4 Germane 4.335 4.770 -0.435
GeH4 Germane 4.336 4.770 -0.434
F2 Fluorine diatomic 0.747 1.160 -0.413
C2H5F fluoroethane 3.755 4.164 -0.409
N Nitrogen atom 0.692 1.100 -0.408
C3H8 Propane 5.514 5.921 -0.407
C3H8 Propane 5.515 5.921 -0.407
CH4 Methane 2.053 2.448 -0.395
CH4 Methane 2.053 2.448 -0.395
C6H5CN phenyl cyanide 11.592 11.981 -0.389
CO Carbon monoxide 1.569 1.953 -0.384
HD Deuterium hydride 0.416 0.791 -0.374
H2 Hydrogen diatomic 0.416 0.787 -0.371
FCN Cyanogen fluoride 2.180 2.550 -0.370
D2 Deuterium diatomic 0.416 0.783 -0.367
C3H2N2 Malononitrile 5.426 5.790 -0.363
CH3CHO Acetaldehyde 3.932 4.278 -0.346
CH3CHO Acetaldehyde 3.932 4.278 -0.346
F Fluorine atom 0.214 0.557 -0.343
HF Hydrogen fluoride 0.466 0.800 -0.334
HF Hydrogen fluoride 0.466 0.800 -0.334
N(CH3)3 Trimethylamine 6.750 7.076 -0.326
CO2 Carbon dioxide 2.195 2.507 -0.313
CO2 Carbon dioxide 2.195 2.507 -0.312
N2 Nitrogen diatomic 1.415 1.710 -0.295
N2 Nitrogen diatomic 1.415 1.710 -0.295
N2 Nitrogen diatomic 1.415 1.710 -0.295
CO Carbon monoxide 1.699 1.953 -0.254
H2+ Hydrogen cation 0.317 0.469 -0.153
He Helium atom 0.065 0.208 -0.144
C6F6 hexafluorobenzene 9.479 9.580 -0.101
C12H10 biphenyl 19.573 19.640 -0.068
MgO magnesium oxide 1.746 1.750 -0.004
C5H8 Spiropentane 8.141 8.049 0.091
C5H12 Butane, 2-methyl- 8.923 8.770 0.154
B3N3H6 borazine 8.460 8.000 0.459
Be Beryllium atom 6.488 5.600 0.888
C10H8 Azulene 18.194 15.520 2.674