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

Comparison of polarizabilities for B2PLYP=FULLultrafine/6-31G*

species name calculated experimental difference
C4H8O2 Butanoic acid 6.982    
NaLi lithium sodium 31.691 39.999 -8.308
SiH3Cl chlorosilane 4.370 9.113 -4.744
ClF3 Chlorine trifluoride 3.065 7.483 -4.418
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.946 17.886 -3.940
ClF3 Chlorine trifluoride 3.611 7.483 -3.873
CH2ClCH2CH3 Propane, 1-chloro- 6.176 10.000 -3.824
C24H12 Coronene 38.886 42.499 -3.614
PBr3 Phosphorus tribromide 10.995 14.380 -3.385
(CH3)3CC(CH3)3 tetramethylbutane 12.272 15.610 -3.337
PCl3 Phosphorus trichloride 7.569 10.634 -3.065
CHBr3 bromoform 8.801 11.840 -3.039
C9H20 Nonane 14.363 17.370 -3.007
SiCl4 Silane, tetrachloro- 8.270 11.269 -3.000
CH2CHCHCH2 1,3-Butadiene 5.931 8.881 -2.949
GeCl4 Germanium Tetrachloride 9.547 12.490 -2.944
CH2ClCHCl2 1,1,2-trichloroethane 7.344 10.260 -2.916
CSe2 Carbon diselenide 8.430 11.269 -2.840
AsCl3 Arsenous trichloride 8.562 11.370 -2.808
BCl3 Borane, trichloro- 5.898 8.700 -2.802
CCl3CHO trichloroacetaldehyde 7.708 10.500 -2.792
C6H15N triethylamine 10.634 13.380 -2.745
CCl4 Carbon tetrachloride 7.282 10.002 -2.721
CH3CCl3 Ethane, 1,1,1-trichloro- 7.429 10.120 -2.690
CH3C6H4CH3 paraxylene 11.623 14.260 -2.637
Cl2CS Thiophosgene 6.937 9.573 -2.636
TiCl4 Titanium tetrachloride 12.388 15.001 -2.613
CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane 7.546 10.121 -2.575
C6H5CHO benzaldehyde 10.279 12.800 -2.521
CH2CHCHCH2 1,3-Butadiene 6.366 8.881 -2.515
C8H18 Octane 12.759 15.239 -2.481
N2 Nitrogen diatomic -0.723 1.710 -2.433
CH3CHBrCH3 i-propyl bromide 7.169 9.600 -2.431
CS2 Carbon disulfide 6.321 8.749 -2.427
HCCCl Chloroacetylene 3.650 6.070 -2.420
As4 Arsenic tetramer 14.875 17.293 -2.418
BBr3 Boron tribromide 8.935 11.351 -2.416
CHClCCl2 Trichloroethylene 7.358 9.751 -2.392
CH2Br2 dibromomethane 6.289 8.680 -2.391
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.027 8.401 -2.374
CHCl3 Chloroform 5.762 8.129 -2.367
CH2Cl2 Methylene chloride 4.295 6.659 -2.365
C6H4Cl2 1,3-dichlorobenzene 11.374 13.729 -2.355
C5H12 Propane, 2,2-dimethyl- 7.889 10.240 -2.350
C2H3Br vinyl bromide 5.268 7.590 -2.322
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.713 8.030 -2.317
CFCl3 Trichloromonofluoromethane 5.934 8.249 -2.315
C6H12 hex-1-ene 9.363 11.650 -2.288
Si2H6 disilane 7.149 9.410 -2.261
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.900 8.150 -2.250
C7H16 heptane 11.161 13.371 -2.210
CH3CHCl2 Ethane, 1,1-dichloro- 5.961 8.161 -2.200
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.813 8.000 -2.187
C6H12 Cyclohexane 8.822 11.000 -2.178
C12H10 biphenyl 17.463 19.640 -2.177
BeH2 beryllium dihydride 2.192 4.340 -2.148
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.734 9.879 -2.145
CHFCl2 fluorodichloromethane 4.471 6.611 -2.139
C2H3Cl Ethene, chloro- 4.295 6.410 -2.115
C3H7OC3H7 di-n-propyl ether 10.106 12.219 -2.113
C5H5N Pyridine 7.409 9.493 -2.084
CH2CCl2 Ethene, 1,1-dichloro- 5.751 7.830 -2.079
C6H12 Cyclohexane 8.940 11.000 -2.059
C5H12O Propane, 1-ethoxy- 8.628 10.680 -2.052
C6H4O2 parabenzoquinone 9.190 11.229 -2.040
C6H10O cyclohexanone 9.031 11.061 -2.030
C3H7OC3H7 di-n-propyl ether 10.203 12.219 -2.016
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.990 8.000 -2.011
CH3CH2Cl Ethyl chloride 4.582 6.590 -2.008
CH3SCH3 Dimethyl sulfide 5.547 7.550 -2.004
C2H6O2S Dimethyl sulfone 6.406 8.401 -1.994
CCl2O Phosgene 4.801 6.790 -1.988
C6H6 Benzene 7.988 9.959 -1.971
C5H10O 3-Pentanone 7.976 9.930 -1.954
CH3CH2SH ethanethiol 5.459 7.380 -1.921
C5H10O 2-Pentanone 8.020 9.930 -1.910
CHCCH2CH3 1-Butyne 5.504 7.410 -1.906
Cl2 Chlorine diatomic 2.705 4.610 -1.905
CH3CH2CH2CN Butanenitrile 6.503 8.400 -1.897
CH3CH(NH2)CH3 2-Propanamine 5.881 7.769 -1.888
C2H4S Thiirane 5.022 6.910 -1.888
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.612 6.499 -1.888
CH3CH2CH2Br n-propyl bromide 7.183 9.070 -1.887
C5H12 Pentane 7.995 9.879 -1.884
C2H8N2 Ethylenediamine 5.317 7.200 -1.884
CH2CHCH2CH2CH3 1-pentene 7.766 9.650 -1.883
C4H10O Methyl propyl ether 6.988 8.860 -1.872
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.636 6.499 -1.864
C4H10O Methyl propyl ether 7.009 8.860 -1.851
NH2CH2CH2CH3 1-Propanamine 5.874 7.700 -1.825
CH2ClCH2OH 2-Chloroethanol 5.065 6.880 -1.815
C4H4O Furan 5.421 7.230 -1.808
CF2Cl2 difluorodichloromethane 4.563 6.370 -1.807
C5H10 Cyclopentane 7.364 9.170 -1.806
C3H4N2 1H-Pyrazole 5.437 7.230 -1.793
C5H8O Cyclopentanone 7.459 9.250 -1.790
CH3SOCH3 Dimethyl sulfoxide 6.223 7.969 -1.747
BrCN Cyanogen bromide 4.078 5.824 -1.746
CH3COCH2CH3 2-Butanone 6.456 8.190 -1.734
Br2 Bromine diatomic 4.705 6.431 -1.726
C2H5Br Ethyl bromide 5.557 7.280 -1.724
CHOCHCHCH3 2-Butenal 6.781 8.500 -1.719
H2Se Hydrogen selenide 3.054 4.770 -1.716
CH3Br methyl bromide 3.903 5.610 -1.707
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.177 7.880 -1.704
CH3CCCH3 2-Butyne 5.781 7.480 -1.700
C2H5SC2H5 Diethyl sulfide 8.855 10.549 -1.694
C3H8O2 Methane, dimethoxy- 6.008 7.700 -1.692
P4 Phosphorus tetramer 11.904 13.589 -1.684
C4H4S Thiophene 7.325 9.010 -1.684
C4H2 Diacetylene 5.142 6.811 -1.668
C4H6O2 2,3-Butanedione 6.532 8.201 -1.668
C3H4N2 1H-Imidazole 5.424 7.090 -1.666
C4H10O Ethoxy ethane 7.069 8.730 -1.661
CH3CCH propyne 3.890 5.550 -1.660
CH2CHCH2CH3 1-Butene 6.171 7.830 -1.659
C4H10O 1-Butanol 6.920 8.570 -1.649
C6H5CN phenyl cyanide 10.333 11.981 -1.648
C4H10O 1-Butanol 6.924 8.570 -1.645
CH3CH2CH2CH3 Butane 6.387 8.020 -1.633
CH2CHCHO Acrolein 4.746 6.379 -1.633
C5H9N Propanenitrile, 2,2-dimethyl- 7.972 9.591 -1.619
C3H7NO dimethylformamide 6.197 7.809 -1.612
CH3CH(CH3)CH3 Isobutane 6.401 8.009 -1.609
CH3CH2CH2CH3 Butane 6.434 8.020 -1.586
CH3CH2COOH Propanoic Acid 5.386 6.960 -1.574
CH3CHCHCH3 2-Butene, (E)- 6.312 7.880 -1.568
C4H8O2 Ethyl acetate 7.056 8.620 -1.564
C4H8O Furan, tetrahydro- 6.320 7.880 -1.561
AsH3 Arsine 3.938 5.468 -1.530
CH3CH2NH2 Ethylamine 4.342 5.870 -1.528
SiH4 Silane 3.254 4.777 -1.524
CH3CH2NH2 Ethylamine 4.347 5.870 -1.523
C4H8O Furan, tetrahydro- 6.370 7.880 -1.510
N2O4 Dinitrogen tetroxide 4.985 6.495 -1.510
CH2CHCHO Acrolein 4.890 6.379 -1.489
CF3Br Bromotrifluoromethane 4.166 5.650 -1.484
H2S Hydrogen sulfide 2.150 3.631 -1.481
CH3Cl Methyl chloride 2.951 4.416 -1.465
C3H7ONO Propyl nitrite 7.038 8.500 -1.462
PF3 Phosphorus trifluoride 2.958 4.414 -1.457
C3F8 perfluoropropane 5.069 6.525 -1.456
C2H4 Ethylene 2.736 4.188 -1.452
CF3Cl Methane, chlorotrifluoro- 3.226 4.650 -1.424
CH2CHCH3 Propene 4.570 5.990 -1.420
CH2FCl fluorochloromethane 3.091 4.509 -1.418
HBr hydrogen bromide 2.198 3.616 -1.417
CH3CH2CHO Propanal 4.959 6.350 -1.390
C3H7ONO Propyl nitrite 7.118 8.500 -1.382
C2H2 Acetylene 2.120 3.487 -1.367
CH3COOCH3 methyl acetate 5.444 6.811 -1.367
OCS Carbonyl sulfide 3.730 5.090 -1.360
HCOOC2H5 Ethyl formate 5.523 6.880 -1.357
CH2CO Ketene 3.052 4.400 -1.347
CH3SH Methanethiol 3.854 5.186 -1.333
C2H5CN ethyl cyanide 4.916 6.240 -1.324
CH3COCH3 Acetone 4.956 6.270 -1.313
CH3COCH3 Acetone 4.956 6.270 -1.313
C3H7OH 1-Propanol 5.362 6.670 -1.308
C3H6 Cyclopropane 4.336 5.640 -1.304
C3H7OH 1-Propanol 5.371 6.670 -1.299
C3H6O3 1,3,5-Trioxane 5.721 7.020 -1.298
CH3CHOHCH3 Isopropyl alcohol 5.372 6.670 -1.298
CH3OCH3 Dimethyl ether 3.872 5.160 -1.288
CH3CONH2 Acetamide 4.386 5.670 -1.284
C2H4 Ethylene 2.905 4.188 -1.282
HCl Hydrogen chloride 1.252 2.515 -1.263
CH3COOH Acetic acid 3.889 5.149 -1.261
CH3CH2OH Ethanol 3.852 5.112 -1.261
CHF2Cl difluorochloromethane 3.186 4.440 -1.254
SeF6 Selenium hexafluoride 4.070 5.320 -1.249
N2H4 Hydrazine 2.218 3.460 -1.242
CH2CCH2 allene 4.457 5.690 -1.233
PH3 Phosphine 3.006 4.237 -1.231
C2N2 Cyanogen 3.812 5.015 -1.203
O3 Ozone 1.910 3.079 -1.169
CHONH2 formamide 2.932 4.080 -1.147
C2F6 hexafluoroethane 3.529 4.668 -1.139
CF3CHF2 pentafluoroethane 3.487 4.623 -1.136
CH3OCHO methyl formate 3.915 5.050 -1.135
N(CH3)3 Trimethylamine 5.949 7.076 -1.127
CH3COCH3 Acetone 5.144 6.270 -1.125
CH3NO2 Methane, nitro- 3.688 4.800 -1.112
CH3NO2 Methane, nitro- 3.689 4.800 -1.111
CH3NO2 Methane, nitro- 3.689 4.800 -1.111
CF3CH2F 1,1,1,2-tetrafluoroethane 3.446 4.549 -1.103
C2H4O Ethylene oxide 3.352 4.431 -1.079
CH3NHCH3 Dimethylamine 4.376 5.447 -1.071
B2H6 Diborane 4.064 5.115 -1.051
C3H8 Propane 4.889 5.921 -1.032
CH3CF3 Ethane, 1,1,1-trifluoro- 3.394 4.400 -1.006
CH3NH2 methyl amine 2.781 3.754 -0.972
SF6 Sulfur Hexafluoride 3.523 4.490 -0.967
SO2 Sulfur dioxide 2.925 3.882 -0.957
C2H6 Ethane 3.289 4.226 -0.937
CH3CN Acetonitrile 3.359 4.280 -0.920
NO2 Nitrogen dioxide 1.994 2.910 -0.916
CH3OH Methyl alcohol 2.295 3.210 -0.915
C3F6 hexafluoropropene 4.929 5.838 -0.910
HCOOH Formic acid 2.410 3.319 -0.909
GeF4 Germanium tetrafluoride 3.155 4.050 -0.894
C5H8 Spiropentane 7.157 8.049 -0.892
NH3 Ammonia 1.211 2.103 -0.891
F2SO Thionyl Fluoride 3.053 3.927 -0.874
C2H6 Ethane 3.355 4.226 -0.871
SO3 Sulfur trioxide 3.431 4.297 -0.867
HCN Hydrogen cyanide 1.732 2.593 -0.861
HCOOH Formic acid 2.460 3.319 -0.859
SiF4 Silicon tetrafluoride 2.471 3.319 -0.848
H2CO Formaldehyde 1.923 2.770 -0.847
H2CO Formaldehyde 1.924 2.770 -0.845
CH2F2 Methane, difluoro- 1.922 2.761 -0.839
CHF3 Methane, trifluoro- 1.967 2.801 -0.834
N2O Nitrous oxide 2.171 2.998 -0.827
C3H2N2 Malononitrile 4.963 5.790 -0.827
NF3 Nitrogen trifluoride 1.986 2.810 -0.823
CF4 Carbon tetrafluoride 2.002 2.824 -0.822
C6F6 hexafluorobenzene 8.760 9.580 -0.820
CH3CHO Acetaldehyde 3.480 4.278 -0.798
C2H5F fluoroethane 3.397 4.164 -0.767
BF3 Borane, trifluoro- 1.673 2.420 -0.747
H2O Water 0.761 1.501 -0.740
PF5 Phosphorus pentafluoride 2.928 3.650 -0.722
CH3F Methyl fluoride 1.875 2.540 -0.665
GeH4 Germane 4.132 4.770 -0.638
CH4 Methane 1.813 2.448 -0.635
CO2 Carbon dioxide 1.891 2.507 -0.616
O2 Oxygen diatomic 0.962 1.562 -0.600
B3N3H6 borazine 7.406 8.000 -0.594
FCN Cyanogen fluoride 1.961 2.550 -0.589
NO Nitric oxide 1.131 1.698 -0.567
O2 Oxygen diatomic 1.025 1.562 -0.537
CO Carbon monoxide 1.420 1.953 -0.533
N2 Nitrogen diatomic 1.263 1.710 -0.447
F2 Fluorine diatomic 0.783 1.160 -0.377
CO Carbon monoxide 1.647 1.953 -0.306
C18H12 Tetracene 32.068 32.270 -0.202
MgO magnesium oxide 6.200 1.750 4.450
CaO Calcium monoxide 9.259 2.841 6.418