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Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for wB97X-D/TZVP

species name calculated experimental difference
C4H8O2 Butanoic acid 7.901    
NaLi lithium sodium 28.376 39.999 -11.624
NaLi lithium sodium 28.407 39.999 -11.593
ClF3 Chlorine trifluoride 3.282 7.483 -4.201
SiH3Cl chlorosilane 4.950 9.113 -4.164
SiH3Cl chlorosilane 4.959 9.113 -4.155
CH3CHClCH2CH3 Butane, 2-chloro- 8.774 12.499 -3.725
ClF3 Chlorine trifluoride 3.927 7.483 -3.556
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.373 17.886 -3.513
PBr3 Phosphorus tribromide 10.987 14.380 -3.393
TiCl4 Titanium tetrachloride 11.779 15.001 -3.222
CH2ClCH2CH3 Propane, 1-chloro- 6.926 10.000 -3.074
GeCl4 Germanium Tetrachloride 9.468 12.490 -3.022
CH2ClCH2CH3 Propane, 1-chloro- 6.998 10.000 -3.002
PCl3 Phosphorus trichloride 7.677 10.634 -2.957
AsCl3 Arsenous trichloride 8.465 11.370 -2.906
CHBr3 bromoform 9.114 11.840 -2.726
C6H5Br bromobenzene 12.028 14.700 -2.672
SiCl4 Silane, tetrachloro- 8.653 11.269 -2.616
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.770 11.301 -2.530
BCl3 Borane, trichloro- 6.353 8.700 -2.347
BCl3 Borane, trichloro- 6.354 8.700 -2.346
C16H10 Pyrene 27.393 29.720 -2.327
CSe2 Carbon diselenide 9.076 11.269 -2.193
CCl4 Carbon tetrachloride 7.826 10.002 -2.177
CH2Br2 dibromomethane 6.519 8.680 -2.161
Cl2CS Thiophosgene 7.414 9.573 -2.159
CH2Br2 dibromomethane 6.523 8.680 -2.157
CCl4 Carbon tetrachloride 7.852 10.002 -2.150
CH2ClCHCl2 1,1,2-trichloroethane 8.131 10.260 -2.129
CS2 Carbon disulfide 6.684 8.749 -2.065
CS2 Carbon disulfide 6.691 8.749 -2.058
CCl3CHO trichloroacetaldehyde 8.471 10.500 -2.030
Br2 Bromine diatomic 4.411 6.431 -2.021
Br2 Bromine diatomic 4.411 6.431 -2.020
CH2Cl2 Methylene chloride 4.681 6.659 -1.978
CH2Cl2 Methylene chloride 4.687 6.659 -1.973
BeH2 beryllium dihydride 2.374 4.340 -1.966
C5H12O 1-Pentanol 9.621 11.581 -1.959
Cl2 Chlorine diatomic 2.682 4.610 -1.928
CHCl3 Chloroform 6.246 8.129 -1.883
CHCl3 Chloroform 6.248 8.129 -1.882
CH3CCl3 Ethane, 1,1,1-trichloro- 8.243 10.120 -1.876
C14H10 Anthracene 24.838 26.700 -1.862
CFCl3 Trichloromonofluoromethane 6.415 8.249 -1.834
HCCCl Chloroacetylene 4.238 6.070 -1.832
P Phosphorus atom 1.825 3.630 -1.805
BBr3 Boron tribromide 9.546 11.351 -1.805
CH2CHCHCH2 1,3-Butadiene 7.091 8.881 -1.789
CHFCl2 fluorodichloromethane 4.867 6.611 -1.744
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.672 8.401 -1.728
S Sulfur atom 1.179 2.900 -1.721
C2H3Br vinyl bromide 5.896 7.590 -1.694
H2Se Hydrogen selenide 3.091 4.770 -1.679
As4 Arsenic tetramer 15.630 17.293 -1.663
As4 Arsenic tetramer 15.631 17.293 -1.663
CHClCCl2 Trichloroethylene 8.108 9.751 -1.642
CCl2O Phosgene 5.152 6.790 -1.637
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.400 8.030 -1.630
CH3CHBrCH3 i-propyl bromide 8.011 9.600 -1.589
(CH3)3CC(CH3)3 tetramethylbutane 14.049 15.610 -1.561
HBr hydrogen bromide 2.056 3.616 -1.560
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.599 8.150 -1.551
(CH3)3CC(CH3)3 tetramethylbutane 14.083 15.610 -1.527
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.488 8.000 -1.513
CH3Br methyl bromide 4.099 5.610 -1.511
CH3Br methyl bromide 4.100 5.610 -1.510
CH3CHCl2 Ethane, 1,1-dichloro- 6.672 8.161 -1.489
BrCN Cyanogen bromide 4.370 5.824 -1.454
BrCN Cyanogen bromide 4.370 5.824 -1.454
C5H11Cl Pentane, 1-chloro- 10.564 12.000 -1.436
C2H3Cl Ethene, chloro- 4.981 6.410 -1.430
CH3CH2Cl Ethyl chloride 5.172 6.590 -1.417
CF2Cl2 difluorodichloromethane 4.960 6.370 -1.411
CF2Cl2 difluorodichloromethane 4.968 6.370 -1.403
CH3SCH3 Dimethyl sulfide 6.158 7.550 -1.392
CH3SCH3 Dimethyl sulfide 6.168 7.550 -1.382
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.134 6.499 -1.366
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.644 8.000 -1.356
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.158 6.499 -1.342
CH2CCl2 Ethene, 1,1-dichloro- 6.503 7.830 -1.327
H2S Hydrogen sulfide 2.304 3.631 -1.326
H2S Hydrogen sulfide 2.306 3.631 -1.325
CH2CHCHCH2 1,3-Butadiene 7.565 8.881 -1.316
P4 Phosphorus tetramer 12.308 13.589 -1.280
C2H4S Thiirane 5.631 6.910 -1.279
CH3CH2SH ethanethiol 6.138 7.380 -1.242
CF3Br Bromotrifluoromethane 4.414 5.650 -1.236
CF3Br Bromotrifluoromethane 4.417 5.650 -1.233
PF3 Phosphorus trifluoride 3.184 4.414 -1.231
C14H10 Phenanthrene 23.577 24.779 -1.202
C2H6O2S Dimethyl sulfone 7.199 8.401 -1.202
CH2ClCH2OH 2-Chloroethanol 5.686 6.880 -1.194
C2H5Br Ethyl bromide 6.087 7.280 -1.193
C6H15N triethylamine 12.189 13.380 -1.190
CH3CH2SH ethanethiol 6.192 7.380 -1.187
AsH3 Arsine 4.281 5.468 -1.187
N2O4 Dinitrogen tetroxide 5.309 6.495 -1.186
CH3CH2SH ethanethiol 6.194 7.380 -1.186
C2H5Br Ethyl bromide 6.095 7.280 -1.185
N2O4 Dinitrogen tetroxide 5.310 6.495 -1.185
HCl Hydrogen chloride 1.339 2.515 -1.176
HCl Hydrogen chloride 1.339 2.515 -1.176
C6H5OCH3 Anisole 11.928 13.100 -1.171
C9H20 Nonane 16.205 17.370 -1.165
CH3Cl Methyl chloride 3.254 4.416 -1.162
CH3Cl Methyl chloride 3.255 4.416 -1.161
C6H5CHO benzaldehyde 11.664 12.800 -1.137
C6H5CHO benzaldehyde 11.671 12.800 -1.129
CH2FCl fluorochloromethane 3.391 4.509 -1.118
Si2H6 disilane 8.292 9.410 -1.118
C5H12 Propane, 2,2-dimethyl- 9.125 10.240 -1.114
CF3Cl Methane, chlorotrifluoro- 3.544 4.650 -1.106
CF3Cl Methane, chlorotrifluoro- 3.544 4.650 -1.106
CH3CH2CH2Br n-propyl bromide 7.965 9.070 -1.105
OCS Carbonyl sulfide 3.990 5.090 -1.100
OCS Carbonyl sulfide 3.992 5.090 -1.098
C3H8O2 Methane, dimethoxy- 6.606 7.700 -1.094
C2H8N2 Ethylenediamine 6.144 7.200 -1.056
C6H12 Cyclohexane 9.946 11.000 -1.054
CH3CH2CH2CN Butanenitrile 7.346 8.400 -1.054
C10H8 naphthalene 16.351 17.400 -1.049
CH3SOCH3 Dimethyl sulfoxide 6.935 7.969 -1.034
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.850 9.879 -1.029
CH3C6H4CH3 paraxylene 13.249 14.260 -1.011
C6H10O cyclohexanone 10.084 11.061 -0.977
SeF6 Selenium hexafluoride 4.347 5.320 -0.973
CHCCH2CH3 1-Butyne 6.438 7.410 -0.971
CH3CH(NH2)CH3 2-Propanamine 6.812 7.769 -0.958
C6H12 Cyclohexane 10.054 11.000 -0.946
C6H5CHCH2 Styrene 13.464 14.409 -0.946
CH3CCH propyne 4.605 5.550 -0.945
CH3SH Methanethiol 4.245 5.186 -0.942
CH3CCH propyne 4.609 5.550 -0.941
CH3SH Methanethiol 4.246 5.186 -0.940
CHF2Cl difluorochloromethane 3.503 4.440 -0.937
C5H5N Pyridine 8.557 9.493 -0.936
C6H4Cl2 1,3-dichlorobenzene 12.794 13.729 -0.936
NH2CH2CH2CH3 1-Propanamine 6.768 7.700 -0.932
C6H5F Fluorobenzene 9.290 10.200 -0.910
C3H8O2 Methane, dimethoxy- 6.795 7.700 -0.905
C6H5OH phenol 10.006 10.909 -0.903
C4H10O Methyl propyl ether 7.965 8.860 -0.895
O3 Ozone 2.190 3.079 -0.889
C5H8O Cyclopentanone 8.363 9.250 -0.887
C5H12O Propane, 1-ethoxy- 9.793 10.680 -0.886
C6H10 1-Hexyne 10.022 10.900 -0.878
C5H10O 3-Pentanone 9.051 9.930 -0.878
CH2CHCHO Acrolein 5.510 6.379 -0.869
C4H4N2O2 Uracil 9.221 10.090 -0.869
C24H12 Coronene 41.634 42.499 -0.865
C6H12 hex-1-ene 10.790 11.650 -0.861
C6H5Cl chlorobenzene 11.002 11.861 -0.859
C2H6O2 1,2-Ethanediol 4.858 5.710 -0.852
CH3CCCH3 2-Butyne 6.631 7.480 -0.849
C5H11N Piperidine 9.473 10.320 -0.847
N2H4 Hydrazine 2.616 3.460 -0.844
CH3CH2COOH Propanoic Acid 6.120 6.960 -0.840
C2N2 Cyanogen 4.175 5.015 -0.839
CH3CH2NH2 Ethylamine 5.036 5.870 -0.834
SiH4 Silane 3.947 4.777 -0.830
C4H4O Furan 6.401 7.230 -0.829
CH3COCH2CH3 2-Butanone 7.362 8.190 -0.828
C4H4O Furan 6.403 7.230 -0.827
C3H7NO dimethylformamide 6.986 7.809 -0.824
C3H7NO dimethylformamide 6.986 7.809 -0.823
SiH4 Silane 3.957 4.777 -0.821
C3F8 perfluoropropane 5.706 6.525 -0.819
SO2 Sulfur dioxide 3.064 3.882 -0.819
C5H10 Cyclopentane 8.352 9.170 -0.817
SO2 Sulfur dioxide 3.065 3.882 -0.817
C3H4N2 1H-Pyrazole 6.414 7.230 -0.816
C5H10 2-Pentene, (E)- 9.024 9.839 -0.816
CH2CO Ketene 3.585 4.400 -0.815
CH2CO Ketene 3.585 4.400 -0.815
C2H2 Acetylene 2.672 3.487 -0.815
SF6 Sulfur Hexafluoride 3.677 4.490 -0.813
C4H5N Pyrrole 7.127 7.940 -0.813
CH3COCH2CH3 2-Butanone 7.378 8.190 -0.812
C2H2 Acetylene 2.676 3.487 -0.811
SF6 Sulfur Hexafluoride 3.679 4.490 -0.811
C6H4O2 parabenzoquinone 10.421 11.229 -0.808
C3H8O3 1,2,3-Propanetriol 7.054 7.860 -0.805
C5H10O 2-Pentanone 9.128 9.930 -0.802
C5H10O 2-Pentanone 9.128 9.930 -0.802
C8H18 Octane 14.438 15.239 -0.802
GeF4 Germanium tetrafluoride 3.260 4.050 -0.790
GeF4 Germanium tetrafluoride 3.262 4.050 -0.788
C4H6O2 2,3-Butanedione 7.414 8.201 -0.786
C4H6O2 2,3-Butanedione 7.420 8.201 -0.781
C4H6O2 2,3-Butanedione 7.420 8.201 -0.780
C5H11N Piperidine 9.542 10.320 -0.777
CHOCH2CH2CH3 Butanal 7.425 8.180 -0.755
C10H16 adamantane 15.176 15.930 -0.754
C3H7OC3H7 di-n-propyl ether 11.466 12.219 -0.754
C5H12 Pentane 9.135 9.879 -0.745
CH2CHCH2CH2CH3 1-pentene 8.905 9.650 -0.744
CF3CHF2 pentafluoroethane 3.882 4.623 -0.742
C3H5Cl 1-Propene, 3-chloro- 6.665 7.400 -0.735
CHOCHCHCH3 2-Butenal 7.766 8.500 -0.734
CH3OCH3 Dimethyl ether 4.426 5.160 -0.734
C6H14 Hexane 10.896 11.630 -0.734
CH3OCH3 Dimethyl ether 4.428 5.160 -0.732
C6H5NH2 aniline 10.850 11.581 -0.730
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.328 8.049 -0.721
C4H2 Diacetylene 6.090 6.811 -0.721
CF3CH2F 1,1,1,2-tetrafluoroethane 3.829 4.549 -0.720
CH3COOH Acetic acid 4.430 5.149 -0.719
C7H16 heptane 12.653 13.371 -0.717
C4H8O2 1,4-Dioxane 7.716 8.430 -0.715
C3H7ONO Propyl nitrite 7.789 8.500 -0.711
C2F6 hexafluoroethane 3.958 4.668 -0.710
CH3CH2OH Ethanol 4.405 5.112 -0.708
PH3 Phosphine 3.530 4.237 -0.706
PH3 Phosphine 3.532 4.237 -0.705
C4H10O 1-Butanol 7.865 8.570 -0.704
CH3CH2OH Ethanol 4.410 5.112 -0.703
F2SO Thionyl Fluoride 3.226 3.927 -0.701
SO3 Sulfur trioxide 3.596 4.297 -0.701
C4H4O2 2-Oxetanone, 4-methylene- 7.301 8.000 -0.699
SO3 Sulfur trioxide 3.601 4.297 -0.697
C3H4N2 1H-Imidazole 6.393 7.090 -0.696
C4H10O 1-Butanol 7.874 8.570 -0.696
CH3CH2CH2CH3 Butane 7.327 8.020 -0.693
C4H10O Ethoxy ethane 8.038 8.730 -0.692
C4H10O 2-Butanol, (.+/-.)- 7.881 8.570 -0.688
C4H10O Ethoxy ethane 8.043 8.730 -0.686
C4H8O2 Ethyl acetate 7.940 8.620 -0.680
CH2CHCHO Acrolein 5.702 6.379 -0.678
CH2CHCHO Acrolein 5.702 6.379 -0.678
CHONH2 formamide 3.402 4.080 -0.677
CHONH2 formamide 3.402 4.080 -0.677
C3H7OC3H7 di-n-propyl ether 11.544 12.219 -0.675
C2H5CN ethyl cyanide 5.567 6.240 -0.673
C2H5CN ethyl cyanide 5.569 6.240 -0.671
CH3COOCH3 methyl acetate 6.147 6.811 -0.663
NO2 Nitrogen dioxide 2.248 2.910 -0.663
NF3 Nitrogen trifluoride 2.147 2.810 -0.663
NF3 Nitrogen trifluoride 2.148 2.810 -0.662
NO2 Nitrogen dioxide 2.249 2.910 -0.662
C6H6 Benzene 9.299 9.959 -0.661
CH3CH2CHO Propanal 5.692 6.350 -0.658
C6H6 Benzene 9.303 9.959 -0.657
C2H4O Ethylene oxide 3.781 4.431 -0.650
HCOOC2H5 Ethyl formate 6.237 6.880 -0.643
C2H4O Ethylene oxide 3.788 4.431 -0.642
CH3NO2 Methane, nitro- 4.159 4.800 -0.640
CH2CHCH2CH2CH3 1-pentene 9.013 9.650 -0.637
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.244 7.880 -0.636
SiF4 Silicon tetrafluoride 2.686 3.319 -0.633
C2H4 Ethylene 3.555 4.188 -0.633
C2H4 Ethylene 3.555 4.188 -0.633
CH3CH2CH2CH3 Butane 7.387 8.020 -0.632
NH3 Ammonia 1.472 2.103 -0.630
CH2F2 Methane, difluoro- 2.131 2.761 -0.630
CH2F2 Methane, difluoro- 2.131 2.761 -0.630
NH3 Ammonia 1.474 2.103 -0.629
C4H4S Thiophene 8.387 9.010 -0.623
N2O Nitrous oxide 2.378 2.998 -0.620
N2O Nitrous oxide 2.378 2.998 -0.620
CHF3 Methane, trifluoro- 2.188 2.801 -0.613
C3H7ONO Propyl nitrite 7.888 8.500 -0.612
CHF3 Methane, trifluoro- 2.188 2.801 -0.612
C6H5CH3 toluene 11.249 11.861 -0.612
CF4 Carbon tetrafluoride 2.214 2.824 -0.610
CH3CONH2 Acetamide 5.060 5.670 -0.610
CH2CHCH2CH3 1-Butene 7.221 7.830 -0.609
CH3OCHO methyl formate 4.443 5.050 -0.607
CH3CH(CH3)CH3 Isobutane 7.406 8.009 -0.604
C6H5NO2 Nitrobenzene 11.661 12.259 -0.598
CH3COCH3 Acetone 5.677 6.270 -0.593
CH3COCH3 Acetone 5.678 6.270 -0.592
CH3COCH3 Acetone 5.682 6.270 -0.588
CH3OH Methyl alcohol 2.624 3.210 -0.586
CH3OH Methyl alcohol 2.627 3.210 -0.583
CH3CF3 Ethane, 1,1,1-trifluoro- 3.820 4.400 -0.579
H2CO Formaldehyde 2.192 2.770 -0.578
H2CO Formaldehyde 2.192 2.770 -0.578
C3H6 Cyclopropane 5.070 5.640 -0.570
H2O Water 0.932 1.501 -0.569
H2O Water 0.932 1.501 -0.569
C3H6 Cyclopropane 5.072 5.640 -0.568
CH2CHCH3 Propene 5.427 5.990 -0.563
HCN Hydrogen cyanide 2.031 2.593 -0.562
HCN Hydrogen cyanide 2.032 2.593 -0.561
HCOOH Formic acid 2.761 3.319 -0.559
C4H5N (E)-2-Butenenitrile 7.643 8.201 -0.557
HCOOH Formic acid 2.762 3.319 -0.557
B2H6 Diborane 4.559 5.115 -0.557
CH2CHCH3 Propene 5.434 5.990 -0.555
C3H7OH 1-Propanol 6.115 6.670 -0.555
K Potassium atom 42.847 43.400 -0.553
C2H5SC2H5 Diethyl sulfide 9.999 10.549 -0.550
C3H6O3 1,3,5-Trioxane 6.472 7.020 -0.548
CH3CHCHCH3 2-Butene, (E)- 7.333 7.880 -0.547
B2H6 Diborane 4.569 5.115 -0.547
BF3 Borane, trifluoro- 1.874 2.420 -0.546
CH3NH2 methyl amine 3.209 3.754 -0.544
CH3NH2 methyl amine 3.210 3.754 -0.543
C3H7OH 1-Propanol 6.132 6.670 -0.538
C5H9N Propanenitrile, 2,2-dimethyl- 9.070 9.591 -0.520
HCOOH Formic acid 2.804 3.319 -0.516
O2 Oxygen diatomic 1.054 1.562 -0.508
O2 Oxygen diatomic 1.054 1.562 -0.508
PF5 Phosphorus pentafluoride 3.154 3.650 -0.496
PF5 Phosphorus pentafluoride 3.157 3.650 -0.493
CH3CHOHCH3 Isopropyl alcohol 6.185 6.670 -0.485
CH3CN Acetonitrile 3.826 4.280 -0.454
CH3CN Acetonitrile 3.828 4.280 -0.451
CO2 Carbon dioxide 2.061 2.507 -0.446
CO2 Carbon dioxide 2.062 2.507 -0.445
CH3F Methyl fluoride 2.097 2.540 -0.443
CH3F Methyl fluoride 2.098 2.540 -0.441
C2H6 Ethane 3.788 4.226 -0.438
O2 Oxygen diatomic 1.140 1.562 -0.422
O2 Oxygen diatomic 1.141 1.562 -0.421
NO Nitric oxide 1.280 1.698 -0.418
CH3NHCH3 Dimethylamine 5.039 5.447 -0.408
CH2CCH2 allene 5.305 5.690 -0.385
CH2CCH2 allene 5.307 5.690 -0.383
F2 Fluorine diatomic 0.793 1.160 -0.368
F2 Fluorine diatomic 0.794 1.160 -0.366
C2H6 Ethane 3.867 4.226 -0.359
C2H6 Ethane 3.872 4.226 -0.355
FCN Cyanogen fluoride 2.196 2.550 -0.354
HD Deuterium hydride 0.440 0.791 -0.351
H2 Hydrogen diatomic 0.440 0.787 -0.347
C3F6 hexafluoropropene 5.494 5.838 -0.344
D2 Deuterium diatomic 0.440 0.783 -0.343
CH4 Methane 2.112 2.448 -0.336
CH4 Methane 2.113 2.448 -0.335
HF Hydrogen fluoride 0.469 0.800 -0.331
HF Hydrogen fluoride 0.469 0.800 -0.331
C2H5F fluoroethane 3.845 4.164 -0.319
C3H8 Propane 5.637 5.921 -0.285
CH3CHO Acetaldehyde 3.994 4.278 -0.284
C3H8 Propane 5.638 5.921 -0.283
CH3CHO Acetaldehyde 3.997 4.278 -0.281
CO Carbon monoxide 1.672 1.953 -0.281
N2 Nitrogen diatomic 1.441 1.710 -0.269
N2 Nitrogen diatomic 1.441 1.710 -0.269
C6H5CN phenyl cyanide 11.714 11.981 -0.267
CH3COCH3 Acetone 6.017 6.270 -0.252
C3H2N2 Malononitrile 5.565 5.790 -0.225
GeH4 Germane 4.588 4.770 -0.182
GeH4 Germane 4.591 4.770 -0.179
N(CH3)3 Trimethylamine 6.897 7.076 -0.179
H2+ Hydrogen cation 0.325 0.469 -0.144
CO Carbon monoxide 1.854 1.953 -0.099
C6F6 hexafluorobenzene 9.540 9.580 -0.040
C12H10 biphenyl 19.686 19.640 0.045
C5H8 Spiropentane 8.194 8.049 0.145
C5H12 Butane, 2-methyl- 9.101 8.770 0.332
B3N3H6 borazine 8.442 8.000 0.442
N2 Nitrogen diatomic 2.458 1.710 0.748
C10H8 Azulene 18.095 15.520 2.575
C10H8 Azulene 18.097 15.520 2.577
MgO magnesium oxide 5.441 1.750 3.691
CaO Calcium monoxide 13.026 2.841 10.185
CaO Calcium monoxide 13.043 2.841 10.202