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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/6-31G*

species name calculated experimental difference
C4H8O2 Butanoic acid 6.986    
C60 Buckminsterfullerene 67.301 79.000 -11.699
C16H10 Pyrene 24.548 29.720 -5.172
SiH3Cl chlorosilane 4.388 9.113 -4.726
NaLi lithium sodium 35.274 39.999 -4.725
CH3CHClCH2CH3 Butane, 2-chloro- 7.777 12.499 -4.722
SiH3Cl chlorosilane 4.395 9.113 -4.718
C24H12 Coronene 37.841 42.499 -4.659
NaLi lithium sodium 35.343 39.999 -4.656
ClF3 Chlorine trifluoride 2.973 7.483 -4.511
C14H10 Anthracene 22.226 26.700 -4.474
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.872 17.886 -4.014
C6H5Br bromobenzene 10.695 14.700 -4.005
ClF3 Chlorine trifluoride 3.510 7.483 -3.973
CH2ClCH2CH3 Propane, 1-chloro- 6.164 10.000 -3.836
TiCl4 Titanium tetrachloride 11.232 15.001 -3.769
CH2ClCH2CH3 Propane, 1-chloro- 6.231 10.000 -3.769
C14H10 Phenanthrene 21.034 24.779 -3.745
PBr3 Phosphorus tribromide 10.835 14.380 -3.545
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.820 11.301 -3.480
(CH3)3CC(CH3)3 tetramethylbutane 12.394 15.610 -3.215
(CH3)3CC(CH3)3 tetramethylbutane 12.410 15.610 -3.200
PCl3 Phosphorus trichloride 7.441 10.634 -3.193
GeCl4 Germanium Tetrachloride 9.381 12.490 -3.110
SiCl4 Silane, tetrachloro- 8.195 11.269 -3.075
CHBr3 bromoform 8.792 11.840 -3.048
C5H12O 1-Pentanol 8.557 11.581 -3.023
C10H8 naphthalene 14.391 17.400 -3.009
AsCl3 Arsenous trichloride 8.395 11.370 -2.975
CH2ClCHCl2 1,1,2-trichloroethane 7.342 10.260 -2.918
C9H20 Nonane 14.495 17.370 -2.875
CH2CHCHCH2 1,3-Butadiene 6.019 8.881 -2.862
BCl3 Borane, trichloro- 5.870 8.700 -2.830
BCl3 Borane, trichloro- 5.871 8.700 -2.829
CCl3CHO trichloroacetaldehyde 7.678 10.500 -2.822
CSe2 Carbon diselenide 8.450 11.269 -2.819
CCl4 Carbon tetrachloride 7.241 10.002 -2.762
CCl4 Carbon tetrachloride 7.262 10.002 -2.740
CH3CCl3 Ethane, 1,1,1-trichloro- 7.432 10.120 -2.687
C6H15N triethylamine 10.710 13.380 -2.670
Cl2CS Thiophosgene 6.921 9.573 -2.652
C6H5CHCH2 Styrene 11.774 14.409 -2.636
C6H5OCH3 Anisole 10.465 13.100 -2.634
C6H5CHO benzaldehyde 10.229 12.800 -2.571
C6H5CHO benzaldehyde 10.235 12.800 -2.565
C5H11Cl Pentane, 1-chloro- 9.436 12.000 -2.564
CS2 Carbon disulfide 6.272 8.749 -2.476
CS2 Carbon disulfide 6.277 8.749 -2.472
BBr3 Boron tribromide 8.928 11.351 -2.423
CH2CHCHCH2 1,3-Butadiene 6.466 8.881 -2.415
CH3CHBrCH3 i-propyl bromide 7.216 9.600 -2.384
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.018 8.401 -2.383
C6H4Cl2 1,3-dichlorobenzene 11.348 13.729 -2.381
HCCCl Chloroacetylene 3.691 6.070 -2.379
CH2Br2 dibromomethane 6.304 8.680 -2.376
CHCl3 Chloroform 5.755 8.129 -2.374
CH2Br2 dibromomethane 6.306 8.680 -2.374
CHCl3 Chloroform 5.757 8.129 -2.373
CH2Cl2 Methylene chloride 4.298 6.659 -2.361
CHClCCl2 Trichloroethylene 7.391 9.751 -2.360
CH2Cl2 Methylene chloride 4.302 6.659 -2.357
C8H18 Octane 12.892 15.239 -2.347
CFCl3 Trichloromonofluoromethane 5.922 8.249 -2.327
As4 Arsenic tetramer 14.973 17.293 -2.320
As4 Arsenic tetramer 14.977 17.293 -2.317
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.752 8.030 -2.278
C5H12 Propane, 2,2-dimethyl- 7.971 10.240 -2.268
C12H10 biphenyl 17.373 19.640 -2.267
C2H3Br vinyl bromide 5.327 7.590 -2.263
C6H5OH phenol 8.675 10.909 -2.235
C6H5NH2 aniline 9.357 11.581 -2.224
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.927 8.150 -2.223
C6H5Cl chlorobenzene 9.643 11.861 -2.218
Si2H6 disilane 7.196 9.410 -2.214
CH3CHCl2 Ethane, 1,1-dichloro- 5.982 8.161 -2.178
C6H12 hex-1-ene 9.482 11.650 -2.168
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.834 8.000 -2.166
CHFCl2 fluorodichloromethane 4.464 6.611 -2.146
C6H5F Fluorobenzene 8.086 10.200 -2.114
C7H16 heptane 11.275 13.371 -2.095
C6H10 1-Hexyne 8.807 10.900 -2.094
C6H12 Cyclohexane 8.912 11.000 -2.088
C5H5N Pyridine 7.413 9.493 -2.080
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.801 9.879 -2.078
C10H16 adamantane 13.855 15.930 -2.075
C2H3Cl Ethene, chloro- 4.337 6.410 -2.073
C6H4O2 parabenzoquinone 9.158 11.229 -2.071
C2H6O2S Dimethyl sulfone 6.337 8.401 -2.064
C6H5CH3 toluene 9.812 11.861 -2.049
CCl2O Phosgene 4.743 6.790 -2.047
CH2CCl2 Ethene, 1,1-dichloro- 5.787 7.830 -2.043
BeH2 beryllium dihydride 2.304 4.340 -2.036
C4H4N2O2 Uracil 8.061 10.090 -2.029
C3H7OC3H7 di-n-propyl ether 10.200 12.219 -2.019
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.992 8.000 -2.008
C6H10O cyclohexanone 9.079 11.061 -1.982
C5H12O Propane, 1-ethoxy- 8.703 10.680 -1.977
CH3CH2Cl Ethyl chloride 4.619 6.590 -1.971
CH3SCH3 Dimethyl sulfide 5.580 7.550 -1.970
CH3SCH3 Dimethyl sulfide 5.590 7.550 -1.960
C6H12 Cyclohexane 9.047 11.000 -1.953
C4H5N Pyrrole 5.988 7.940 -1.952
C6H5NO2 Nitrobenzene 10.310 12.259 -1.950
C6H14 Hexane 9.687 11.630 -1.943
C6H6 Benzene 8.017 9.959 -1.943
C6H6 Benzene 8.017 9.959 -1.942
C3H7OC3H7 di-n-propyl ether 10.278 12.219 -1.941
Cl2 Chlorine diatomic 2.677 4.610 -1.933
C5H10 2-Pentene, (E)- 7.933 9.839 -1.906
C5H10O 3-Pentanone 8.032 9.930 -1.898
C2H8N2 Ethylenediamine 5.313 7.200 -1.887
CH3CH2SH ethanethiol 5.504 7.380 -1.876
N2O4 Dinitrogen tetroxide 4.626 6.495 -1.869
CH2CHCH2CH2CH3 1-pentene 7.781 9.650 -1.869
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.634 6.499 -1.865
N2O4 Dinitrogen tetroxide 4.630 6.495 -1.865
C3H8O2 Methane, dimethoxy- 5.839 7.700 -1.861
C2H4S Thiirane 5.058 6.910 -1.852
CH3CH2SH ethanethiol 5.530 7.380 -1.849
C5H11N Piperidine 8.471 10.320 -1.848
CH3CH2SH ethanethiol 5.532 7.380 -1.848
CH3CH(NH2)CH3 2-Propanamine 5.929 7.769 -1.840
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.661 6.499 -1.839
CH3CH2CH2Br n-propyl bromide 7.233 9.070 -1.837
CH3CH2CH2CN Butanenitrile 6.563 8.400 -1.837
C5H10O 2-Pentanone 8.093 9.930 -1.836
C5H10O 2-Pentanone 8.094 9.930 -1.836
CF2Cl2 difluorodichloromethane 4.545 6.370 -1.826
CHCCH2CH3 1-Butyne 5.585 7.410 -1.825
CF2Cl2 difluorodichloromethane 4.552 6.370 -1.819
CH2ClCH2OH 2-Chloroethanol 5.074 6.880 -1.806
C3H4N2 1H-Pyrazole 5.425 7.230 -1.805
C4H4O Furan 5.434 7.230 -1.796
C4H4O Furan 5.434 7.230 -1.796
C5H11N Piperidine 8.528 10.320 -1.791
C4H10O Methyl propyl ether 7.069 8.860 -1.791
CH3SOCH3 Dimethyl sulfoxide 6.181 7.969 -1.788
C5H12 Pentane 8.091 9.879 -1.788
NH2CH2CH2CH3 1-Propanamine 5.922 7.700 -1.778
CH2CHCH2CH2CH3 1-pentene 7.876 9.650 -1.773
C5H8O Cyclopentanone 7.500 9.250 -1.750
C5H10 Cyclopentane 7.436 9.170 -1.734
BrCN Cyanogen bromide 4.093 5.824 -1.731
BrCN Cyanogen bromide 4.093 5.824 -1.731
Br2 Bromine diatomic 4.718 6.431 -1.713
Br2 Bromine diatomic 4.722 6.431 -1.709
S Sulfur atom 1.192 2.900 -1.708
CH3COCH2CH3 2-Butanone 6.500 8.190 -1.690
C2H5Br Ethyl bromide 5.596 7.280 -1.684
CH3COCH2CH3 2-Butanone 6.513 8.190 -1.677
CHOCHCHCH3 2-Butenal 6.824 8.500 -1.676
CH3Br methyl bromide 3.934 5.610 -1.676
C3H4N2 1H-Imidazole 5.414 7.090 -1.676
C2H5Br Ethyl bromide 5.607 7.280 -1.674
CH3Br methyl bromide 3.937 5.610 -1.673
H2Se Hydrogen selenide 3.100 4.770 -1.670
C3H8O2 Methane, dimethoxy- 6.031 7.700 -1.669
C4H4S Thiophene 7.345 9.010 -1.665
C6H5CN phenyl cyanide 10.323 11.981 -1.658
C4H6O2 2,3-Butanedione 6.552 8.201 -1.649
C4H6O2 2,3-Butanedione 6.556 8.201 -1.644
C4H6O2 2,3-Butanedione 6.556 8.201 -1.644
C3H8O3 1,2,3-Propanetriol 6.227 7.860 -1.633
C2H5SC2H5 Diethyl sulfide 8.917 10.549 -1.632
C3H7NO dimethylformamide 6.178 7.809 -1.631
C3H7NO dimethylformamide 6.179 7.809 -1.631
C4H10O 2-Butanol, (.+/-.)- 6.942 8.570 -1.627
CHOCH2CH2CH3 Butanal 6.563 8.180 -1.617
C4H2 Diacetylene 5.195 6.811 -1.616
CH3CCCH3 2-Butyne 5.866 7.480 -1.614
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.270 7.880 -1.611
CH2CHCHO Acrolein 4.771 6.379 -1.609
C4H10O Ethoxy ethane 7.126 8.730 -1.604
CH3CCH propyne 3.951 5.550 -1.599
C4H10O Ethoxy ethane 7.132 8.730 -1.598
C4H10O 1-Butanol 6.972 8.570 -1.598
CH3CCH propyne 3.955 5.550 -1.595
C4H10O 1-Butanol 6.981 8.570 -1.588
C3H5Cl 1-Propene, 3-chloro- 5.816 7.400 -1.585
CH3CH2COOH Propanoic Acid 5.378 6.960 -1.583
C4H4O2 2-Oxetanone, 4-methylene- 6.425 8.000 -1.575
P4 Phosphorus tetramer 12.015 13.589 -1.573
CH2CHCH2CH3 1-Butene 6.259 7.830 -1.571
C4H8O2 Ethyl acetate 7.053 8.620 -1.567
C3H7ONO Propyl nitrite 6.949 8.500 -1.551
C5H9N Propanenitrile, 2,2-dimethyl- 8.046 9.591 -1.544
CH3CH2CH2CH3 Butane 6.478 8.020 -1.542
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.518 8.049 -1.531
CH3CH(CH3)CH3 Isobutane 6.494 8.009 -1.515
CH3CH2CH2CH3 Butane 6.520 8.020 -1.499
CH3CH2NH2 Ethylamine 4.377 5.870 -1.493
CF3Br Bromotrifluoromethane 4.159 5.650 -1.491
C4H8O2 1,4-Dioxane 6.943 8.430 -1.488
CF3Br Bromotrifluoromethane 4.163 5.650 -1.487
C3F8 perfluoropropane 5.042 6.525 -1.483
SiH4 Silane 3.300 4.777 -1.478
AsH3 Arsine 3.990 5.468 -1.478
CH3CHCHCH3 2-Butene, (E)- 6.409 7.880 -1.472
SiH4 Silane 3.307 4.777 -1.470
PF3 Phosphorus trifluoride 2.945 4.414 -1.469
H2S Hydrogen sulfide 2.162 3.631 -1.469
H2S Hydrogen sulfide 2.162 3.631 -1.468
CH2CHCHO Acrolein 4.918 6.379 -1.461
CH2CHCHO Acrolein 4.920 6.379 -1.460
C3H7ONO Propyl nitrite 7.043 8.500 -1.457
CH3Cl Methyl chloride 2.967 4.416 -1.449
CH3Cl Methyl chloride 2.970 4.416 -1.446
CF3Cl Methane, chlorotrifluoro- 3.212 4.650 -1.438
CF3Cl Methane, chlorotrifluoro- 3.212 4.650 -1.438
C4H5N (E)-2-Butenenitrile 6.771 8.201 -1.430
OCS Carbonyl sulfide 3.670 5.090 -1.420
OCS Carbonyl sulfide 3.672 5.090 -1.419
C2H6O2 1,2-Ethanediol 4.293 5.710 -1.417
CH2FCl fluorochloromethane 3.099 4.509 -1.411
HBr hydrogen bromide 2.228 3.616 -1.388
CH3COOCH3 methyl acetate 5.437 6.811 -1.373
CH2CO Ketene 3.033 4.400 -1.367
CH2CO Ketene 3.034 4.400 -1.366
HCOOC2H5 Ethyl formate 5.517 6.880 -1.364
CH3CH2CHO Propanal 5.004 6.350 -1.345
CH2CHCH3 Propene 4.646 5.990 -1.344
CH2CHCH3 Propene 4.652 5.990 -1.338
C2H2 Acetylene 2.160 3.487 -1.327
C2H2 Acetylene 2.162 3.487 -1.324
CH3CONH2 Acetamide 4.353 5.670 -1.317
C3H6O3 1,3,5-Trioxane 5.709 7.020 -1.310
CH3SH Methanethiol 3.879 5.186 -1.307
CH3SH Methanethiol 3.881 5.186 -1.305
CH3COCH3 Acetone 4.984 6.270 -1.286
CH3COCH3 Acetone 4.985 6.270 -1.285
SeF6 Selenium hexafluoride 4.037 5.320 -1.282
CH3COOH Acetic acid 3.867 5.149 -1.282
CH3COCH3 Acetone 4.990 6.270 -1.280
C2H5CN ethyl cyanide 4.961 6.240 -1.279
C2H5CN ethyl cyanide 4.963 6.240 -1.277
N2H4 Hydrazine 2.193 3.460 -1.267
C3H7OH 1-Propanol 5.403 6.670 -1.267
HCl Hydrogen chloride 1.256 2.515 -1.259
HCl Hydrogen chloride 1.256 2.515 -1.259
CH3OCH3 Dimethyl ether 3.902 5.160 -1.258
CHF2Cl difluorochloromethane 3.182 4.440 -1.258
C3H7OH 1-Propanol 5.415 6.670 -1.255
CH3OCH3 Dimethyl ether 3.905 5.160 -1.255
CH3CHOHCH3 Isopropyl alcohol 5.418 6.670 -1.252
C3H6 Cyclopropane 4.392 5.640 -1.248
C3H6 Cyclopropane 4.397 5.640 -1.243
CH3CH2OH Ethanol 3.878 5.112 -1.234
CH3CH2OH Ethanol 3.883 5.112 -1.229
C2H4 Ethylene 2.961 4.188 -1.226
C2H4 Ethylene 2.961 4.188 -1.226
PH3 Phosphine 3.038 4.237 -1.199
C2N2 Cyanogen 3.817 5.015 -1.197
CHONH2 formamide 2.883 4.080 -1.197
PH3 Phosphine 3.041 4.237 -1.196
CHONH2 formamide 2.884 4.080 -1.196
CH2CCH2 allene 4.515 5.690 -1.175
CH2CCH2 allene 4.516 5.690 -1.174
C2F6 hexafluoroethane 3.509 4.668 -1.159
CH3OCHO methyl formate 3.894 5.050 -1.156
CF3CHF2 pentafluoroethane 3.469 4.623 -1.154
CH3NO2 Methane, nitro- 3.659 4.800 -1.141
O3 Ozone 1.945 3.079 -1.134
CF3CH2F 1,1,1,2-tetrafluoroethane 3.445 4.549 -1.105
N(CH3)3 Trimethylamine 6.003 7.076 -1.073
C2H4O Ethylene oxide 3.362 4.431 -1.068
C2H4O Ethylene oxide 3.369 4.431 -1.062
SO2 Sulfur dioxide 2.825 3.882 -1.057
SO2 Sulfur dioxide 2.826 3.882 -1.057
CH3COCH3 Acetone 5.224 6.270 -1.046
CH3NHCH3 Dimethylamine 4.411 5.447 -1.037
SO3 Sulfur trioxide 3.263 4.297 -1.034
SO3 Sulfur trioxide 3.266 4.297 -1.032
SF6 Sulfur Hexafluoride 3.468 4.490 -1.022
SF6 Sulfur Hexafluoride 3.469 4.490 -1.021
CH3CF3 Ethane, 1,1,1-trifluoro- 3.405 4.400 -0.995
C3H8 Propane 4.960 5.921 -0.962
C3H8 Propane 4.961 5.921 -0.960
CH3NH2 methyl amine 2.794 3.754 -0.960
CH3NH2 methyl amine 2.795 3.754 -0.958
F2SO Thionyl Fluoride 2.970 3.927 -0.957
B2H6 Diborane 4.165 5.115 -0.950
HCOOH Formic acid 2.370 3.319 -0.950
HCOOH Formic acid 2.371 3.319 -0.948
B2H6 Diborane 4.178 5.115 -0.937
C3F6 hexafluoropropene 4.903 5.838 -0.935
GeF4 Germanium tetrafluoride 3.121 4.050 -0.929
GeF4 Germanium tetrafluoride 3.124 4.050 -0.926
NO2 Nitrogen dioxide 1.985 2.910 -0.925
NO2 Nitrogen dioxide 1.986 2.910 -0.924
CH3OH Methyl alcohol 2.303 3.210 -0.907
HCOOH Formic acid 2.413 3.319 -0.906
CH3OH Methyl alcohol 2.306 3.210 -0.904
NH3 Ammonia 1.200 2.103 -0.903
NH3 Ammonia 1.201 2.103 -0.902
CH3CN Acetonitrile 3.390 4.280 -0.890
C6F6 hexafluorobenzene 8.691 9.580 -0.889
CH3CN Acetonitrile 3.392 4.280 -0.888
C2H6 Ethane 3.344 4.226 -0.882
SiF4 Silicon tetrafluoride 2.449 3.319 -0.870
N2O Nitrous oxide 2.128 2.998 -0.869
N2O Nitrous oxide 2.129 2.998 -0.868
NF3 Nitrogen trifluoride 1.946 2.810 -0.864
NF3 Nitrogen trifluoride 1.946 2.810 -0.863
HCN Hydrogen cyanide 1.747 2.593 -0.846
HCN Hydrogen cyanide 1.747 2.593 -0.846
CHF3 Methane, trifluoro- 1.957 2.801 -0.843
CHF3 Methane, trifluoro- 1.958 2.801 -0.842
CF4 Carbon tetrafluoride 1.987 2.824 -0.837
H2CO Formaldehyde 1.933 2.770 -0.836
H2CO Formaldehyde 1.934 2.770 -0.836
CH2F2 Methane, difluoro- 1.928 2.761 -0.832
CH2F2 Methane, difluoro- 1.930 2.761 -0.831
C5H8 Spiropentane 7.229 8.049 -0.820
C2H6 Ethane 3.408 4.226 -0.818
C2H6 Ethane 3.413 4.226 -0.813
C3H2N2 Malononitrile 4.992 5.790 -0.797
CH3CHO Acetaldehyde 3.501 4.278 -0.777
CH3CHO Acetaldehyde 3.503 4.278 -0.775
BF3 Borane, trifluoro- 1.660 2.420 -0.760
H2O Water 0.744 1.501 -0.757
H2O Water 0.744 1.501 -0.757
C5H12 Butane, 2-methyl- 8.024 8.770 -0.746
PF5 Phosphorus pentafluoride 2.913 3.650 -0.737
PF5 Phosphorus pentafluoride 2.915 3.650 -0.734
C2H5F fluoroethane 3.440 4.164 -0.724
CO2 Carbon dioxide 1.841 2.507 -0.666
CO2 Carbon dioxide 1.841 2.507 -0.666
CH3F Methyl fluoride 1.895 2.540 -0.645
CH3F Methyl fluoride 1.897 2.540 -0.643
B3N3H6 borazine 7.372 8.000 -0.628
GeH4 Germane 4.156 4.770 -0.614
GeH4 Germane 4.157 4.770 -0.613
CH4 Methane 1.845 2.448 -0.603
CH4 Methane 1.846 2.448 -0.602
FCN Cyanogen fluoride 1.951 2.550 -0.599
O2 Oxygen diatomic 0.969 1.562 -0.593
O2 Oxygen diatomic 0.969 1.562 -0.592
NO Nitric oxide 1.131 1.698 -0.568
CO Carbon monoxide 1.420 1.953 -0.533
O2 Oxygen diatomic 1.037 1.562 -0.525
O2 Oxygen diatomic 1.037 1.562 -0.525
N2 Nitrogen diatomic 1.274 1.710 -0.436
N2 Nitrogen diatomic 1.275 1.710 -0.435
HF Hydrogen fluoride 0.412 0.800 -0.388
HF Hydrogen fluoride 0.412 0.800 -0.388
F2 Fluorine diatomic 0.776 1.160 -0.385
F2 Fluorine diatomic 0.777 1.160 -0.384
CO Carbon monoxide 1.569 1.953 -0.384
N2 Nitrogen diatomic 1.938 1.710 0.228
C10H8 Azulene 15.928 15.520 0.408
C10H8 Azulene 15.929 15.520 0.409
MgO magnesium oxide 7.621 1.750 5.871
CaO Calcium monoxide 13.347 2.841 10.507
CaO Calcium monoxide 13.412 2.841 10.571
K Potassium atom 54.016 43.400 10.616