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Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B3LYP/6-311G**

species name calculated experimental difference
HCCCl Chloroacetylene 3.968    
NaLi lithium sodium 31.430 39.999 -8.569
CH3CHClCH2CH3 Butane, 2-chloro- 8.627 12.499 -3.872
TiCl4 Titanium tetrachloride 11.480 15.001 -3.520
Li Lithium atom 21.025 24.330 -3.305
Na Sodium atom 20.928 24.110 -3.181
PBr3 Phosphorus tribromide 11.217 14.380 -3.163
CHBr3 bromoform 8.775 11.840 -3.065
C16H10 Pyrene 26.768 29.720 -2.951
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.611 11.301 -2.690
PCl3 Phosphorus trichloride 8.063 10.634 -2.571
CSe2 Carbon diselenide 8.779 11.269 -2.491
CS2 Carbon disulfide 6.298 8.749 -2.451
AsCl3 Arsenous trichloride 9.023 11.370 -2.347
BCl3 Borane, trichloro- 6.431 8.700 -2.269
CH2ClCHCl2 1,1,2-trichloroethane 8.003 10.260 -2.258
SiCl4 Silane, tetrachloro- 9.016 11.269 -2.254
CCl4 Carbon tetrachloride 7.764 10.002 -2.238
HI Hydrogen iodide 3.241 5.453 -2.212
CCl3CHO trichloroacetaldehyde 8.294 10.500 -2.206
CH2CHCHCH2 1,3-Butadiene 6.691 8.881 -2.190
C5H12O 1-Pentanol 9.437 11.581 -2.143
GeCl4 Germanium Tetrachloride 10.390 12.490 -2.101
CH2Cl2 Methylene chloride 4.561 6.659 -2.099
CFCl3 Trichloromonofluoromethane 6.176 8.249 -2.073
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.388 8.401 -2.012
CHCl3 Chloroform 6.137 8.129 -1.993
CHFCl2 fluorodichloromethane 4.645 6.611 -1.966
CH3CCl3 Ethane, 1,1,1-trichloro- 8.159 10.120 -1.960
Cl2 Chlorine diatomic 2.679 4.610 -1.931
Cl2 Chlorine diatomic 2.679 4.610 -1.931
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.114 8.030 -1.916
CHClCCl2 Trichloroethylene 7.852 9.751 -1.898
CCl2O Phosgene 4.931 6.790 -1.859
BrCN Cyanogen bromide 4.016 5.824 -1.808
(CH3)3CC(CH3)3 tetramethylbutane 13.804 15.610 -1.806
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.355 8.150 -1.795
CF2Cl2 difluorodichloromethane 4.631 6.370 -1.740
CH3Br methyl bromide 3.901 5.610 -1.709
CH2CHCHCH2 1,3-Butadiene 7.174 8.881 -1.706
C10H8 naphthalene 15.702 17.400 -1.697
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.318 8.000 -1.683
C6H5CHO benzaldehyde 11.121 12.800 -1.679
C6H5OCH3 Anisole 11.432 13.100 -1.668
CF3Br Bromotrifluoromethane 3.983 5.650 -1.667
CH3CHCl2 Ethane, 1,1-dichloro- 6.549 8.161 -1.612
CH2CCl2 Ethene, 1,1-dichloro- 6.222 7.830 -1.608
C5H11Cl Pentane, 1-chloro- 10.398 12.000 -1.602
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.957 6.499 -1.542
CH3CH2Cl Ethyl chloride 5.052 6.590 -1.538
H2Se Hydrogen selenide 3.248 4.770 -1.522
C2H4S Thiirane 5.389 6.910 -1.520
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.986 6.499 -1.514
PF3 Phosphorus trifluoride 2.904 4.414 -1.511
CH3SCH3 Dimethyl sulfide 6.082 7.550 -1.469
CF3Cl Methane, chlorotrifluoro- 3.188 4.650 -1.462
Cl Chlorine atom 0.722 2.180 -1.458
Cl Chlorine atom 0.722 2.180 -1.458
C6H5CHCH2 Styrene 12.956 14.409 -1.453
OCS Carbonyl sulfide 3.645 5.090 -1.445
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.558 8.000 -1.442
C6H5OH phenol 9.470 10.909 -1.440
C6H5F Fluorobenzene 8.762 10.200 -1.438
C5H5N Pyridine 8.063 9.493 -1.430
C2H6O2S Dimethyl sulfone 6.972 8.401 -1.428
C6H4Cl2 1,3-dichlorobenzene 12.308 13.729 -1.421
C6H4O2 parabenzoquinone 9.834 11.229 -1.395
C6H12 hex-1-ene 10.263 11.650 -1.387
C6H5Cl chlorobenzene 10.485 11.861 -1.376
CH2ClCH2OH 2-Chloroethanol 5.516 6.880 -1.365
C9H20 Nonane 16.032 17.370 -1.338
C6H15N triethylamine 12.047 13.380 -1.332
CH2FCl fluorochloromethane 3.203 4.509 -1.306
C4H5N Pyrrole 6.635 7.940 -1.304
CH3CH2SH ethanethiol 6.079 7.380 -1.301
C5H12 Propane, 2,2-dimethyl- 8.940 10.240 -1.300
C3H8O2 Methane, dimethoxy- 6.401 7.700 -1.298
C6H5NH2 aniline 10.291 11.581 -1.289
CH3Cl Methyl chloride 3.141 4.416 -1.275
C4H4O Furan 5.958 7.230 -1.272
H2S Hydrogen sulfide 2.364 3.631 -1.266
H2S Hydrogen sulfide 2.364 3.631 -1.266
C2H8N2 Ethylenediamine 5.977 7.200 -1.223
CHF2Cl difluorochloromethane 3.229 4.440 -1.211
CH3CH2SH ethanethiol 6.177 7.380 -1.202
O3 Ozone 1.883 3.079 -1.197
C6H6 Benzene 8.769 9.959 -1.190
CH3CCH propyne 4.362 5.550 -1.188
HCl Hydrogen chloride 1.343 2.515 -1.172
HCl Hydrogen chloride 1.343 2.515 -1.172
C6H12 hex-1-ene 10.487 11.650 -1.164
C6H5NO2 Nitrobenzene 11.096 12.259 -1.163
C6H10 1-Hexyne 9.739 10.900 -1.162
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.733 9.879 -1.147
Ar Argon atom 0.522 1.664 -1.142
C6H5CH3 toluene 10.726 11.861 -1.135
C5H10O 3-Pentanone 8.796 9.930 -1.134
CH3CH(NH2)CH3 2-Propanamine 6.645 7.769 -1.124
C5H8O Cyclopentanone 8.128 9.250 -1.121
CH2CO Ketene 3.282 4.400 -1.118
C5H10 2-Pentene, (E)- 8.729 9.839 -1.110
C4H4O2 2-Oxetanone, 4-methylene- 6.892 8.000 -1.109
C4H6O2 2,3-Butanedione 7.096 8.201 -1.104
C3H8O2 Methane, dimethoxy- 6.600 7.700 -1.099
C3H7NO dimethylformamide 6.711 7.809 -1.098
C3H7NO dimethylformamide 6.711 7.809 -1.098
NH2CH2CH2CH3 1-Propanamine 6.602 7.700 -1.098
CH3CH2COOH Propanoic Acid 5.863 6.960 -1.097
SF6 Sulfur Hexafluoride 3.398 4.490 -1.092
CH3CCCH3 2-Butyne 6.395 7.480 -1.086
Si2H6 disilane 8.325 9.410 -1.085
C4H10O Methyl propyl ether 7.778 8.860 -1.082
C4H4S Thiophene 7.929 9.010 -1.081
CH3SOCH3 Dimethyl sulfoxide 6.895 7.969 -1.075
CHOCHCHCH3 2-Butenal 7.428 8.500 -1.072
C5H10O 2-Pentanone 8.870 9.930 -1.060
CH3COCH2CH3 2-Butanone 7.131 8.190 -1.059
C5H12O Propane, 1-ethoxy- 9.622 10.680 -1.058
CH2CHCH2CH2CH3 1-pentene 8.614 9.650 -1.036
C2H2 Acetylene 2.458 3.487 -1.029
C3H8O3 1,2,3-Propanetriol 6.832 7.860 -1.028
C4H2 Diacetylene 5.786 6.811 -1.024
C4H2 Diacetylene 5.786 6.811 -1.024
CH2CHCHO Acrolein 5.360 6.379 -1.019
SO2 Sulfur dioxide 2.864 3.882 -1.019
C2N2 Cyanogen 3.998 5.015 -1.017
C2N2 Cyanogen 3.998 5.015 -1.017
C2H6O2 1,2-Ethanediol 4.698 5.710 -1.012
C5H10 Cyclopentane 8.166 9.170 -1.004
C5H11N Piperidine 9.319 10.320 -1.000
CHOCH2CH2CH3 Butanal 7.181 8.180 -0.999
SeF6 Selenium hexafluoride 4.327 5.320 -0.993
C8H18 Octane 14.250 15.239 -0.989
N2H4 Hydrazine 2.488 3.460 -0.972
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.083 8.049 -0.966
C3H7OC3H7 di-n-propyl ether 11.258 12.219 -0.961
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.923 7.880 -0.957
NO2 Nitrogen dioxide 1.955 2.910 -0.955
NO2 Nitrogen dioxide 1.955 2.910 -0.955
CH3COOH Acetic acid 4.196 5.149 -0.954
CH3CH2NH2 Ethylamine 4.917 5.870 -0.952
CH3NO2 Methane, nitro- 3.855 4.800 -0.945
NF3 Nitrogen trifluoride 1.866 2.810 -0.943
SiF4 Silicon tetrafluoride 2.377 3.319 -0.943
CH2CHCH2CH2CH3 1-pentene 8.712 9.650 -0.938
C3H7ONO Propyl nitrite 7.567 8.500 -0.933
C4H8O Furan, tetrahydro- 6.951 7.880 -0.930
C5H11N Piperidine 9.394 10.320 -0.926
C4H8O2 Ethyl acetate 7.696 8.620 -0.924
C5H12 Pentane 8.958 9.879 -0.922
C6H14 Hexane 10.711 11.630 -0.919
GeF4 Germanium tetrafluoride 3.132 4.050 -0.917
CH3COOCH3 methyl acetate 5.895 6.811 -0.915
HCOOC2H5 Ethyl formate 5.974 6.880 -0.907
CF4 Carbon tetrafluoride 1.922 2.824 -0.902
CH3CH2CHO Propanal 5.459 6.350 -0.891
CH2CHCH2CH3 1-Butene 6.941 7.830 -0.889
C2H4 Ethylene 3.299 4.188 -0.889
C2H4 Ethylene 3.299 4.188 -0.889
CHONH2 formamide 3.191 4.080 -0.888
CHONH2 formamide 3.192 4.080 -0.888
CHONH2 formamide 3.192 4.080 -0.888
C4H10O 1-Butanol 7.696 8.570 -0.873
CH3OCH3 Dimethyl ether 4.287 5.160 -0.873
C4H10O 2-Butanol, (.+/-.)- 7.698 8.570 -0.872
C4H8O2 1,4-Dioxane 7.559 8.430 -0.872
C3H6O3 1,3,5-Trioxane 6.148 7.020 -0.871
C4H5N (E)-2-Butenenitrile 7.330 8.201 -0.870
N2O Nitrous oxide 2.128 2.998 -0.870
N2O Nitrous oxide 2.128 2.998 -0.870
CH3OCHO methyl formate 4.184 5.050 -0.866
CH3CF3 Ethane, 1,1,1-trifluoro- 3.536 4.400 -0.863
CH3CONH2 Acetamide 4.810 5.670 -0.860
CHF3 Methane, trifluoro- 1.942 2.801 -0.858
CH3CH2CH2CH3 Butane 7.164 8.020 -0.856
C3H7ONO Propyl nitrite 7.645 8.500 -0.855
PF5 Phosphorus pentafluoride 2.796 3.650 -0.854
SiH4 Silane 3.925 4.777 -0.852
SiH4 Silane 3.925 4.777 -0.852
C3H7OC3H7 di-n-propyl ether 11.371 12.219 -0.848
C4H10O Ethoxy ethane 7.882 8.730 -0.847
CH2CHCH3 Propene 5.143 5.990 -0.847
CH3CH2OH Ethanol 4.268 5.112 -0.844
C2H4O Ethylene oxide 3.602 4.431 -0.829
C3H6 Cyclopropane 4.815 5.640 -0.825
CH3CHCHCH3 2-Butene, (E)- 7.064 7.880 -0.817
C6H5CN phenyl cyanide 11.164 11.981 -0.816
CH2F2 Methane, difluoro- 1.952 2.761 -0.809
CH3CH2CH2CH3 Butane 7.224 8.020 -0.796
C5H9N Propanenitrile, 2,2-dimethyl- 8.795 9.591 -0.796
CH3COCH3 Acetone 5.482 6.270 -0.788
CH3CH(CH3)CH3 Isobutane 7.229 8.009 -0.780
CH3CH(CH3)CH3 Isobutane 7.229 8.009 -0.780
C3H5Cl 1-Propene, 3-chloro- 6.625 7.400 -0.775
HCOOH Formic acid 2.555 3.319 -0.765
B Boron atom 2.285 3.030 -0.745
H2CO Formaldehyde 2.053 2.770 -0.717
H2CO Formaldehyde 2.053 2.770 -0.717
CH2CCH2 allene 4.974 5.690 -0.716
HCN Hydrogen cyanide 1.887 2.593 -0.706
HCN Hydrogen cyanide 1.887 2.593 -0.706
BF3 Borane, trifluoro- 1.715 2.420 -0.705
C3H7OH 1-Propanol 5.966 6.670 -0.704
CH3OH Methyl alcohol 2.514 3.210 -0.696
CH3OH Methyl alcohol 2.514 3.210 -0.696
C2H5SC2H5 Diethyl sulfide 9.855 10.549 -0.694
NH3 Ammonia 1.418 2.103 -0.684
NH3 Ammonia 1.418 2.103 -0.684
C Carbon atom 1.076 1.760 -0.684
O2 Oxygen diatomic 0.896 1.562 -0.666
PH3 Phosphine 3.576 4.237 -0.661
PH3 Phosphine 3.576 4.237 -0.661
CH3NH2 methyl amine 3.102 3.754 -0.652
CH3NH2 methyl amine 3.102 3.754 -0.652
CH3CHOHCH3 Isopropyl alcohol 6.020 6.670 -0.649
CH3CN Acetonitrile 3.636 4.280 -0.644
CO2 Carbon dioxide 1.867 2.507 -0.640
CO2 Carbon dioxide 1.867 2.507 -0.640
H2O Water 0.877 1.501 -0.624
C12H10 biphenyl 19.033 19.640 -0.607
O2 Oxygen diatomic 0.972 1.562 -0.590
O2 Oxygen diatomic 0.972 1.562 -0.590
NO Nitric oxide 1.108 1.698 -0.590
NO Nitric oxide 1.108 1.698 -0.590
H Hydrogen atom 0.088 0.667 -0.579
H Hydrogen atom 0.088 0.667 -0.579
CH3F Methyl fluoride 1.983 2.540 -0.557
CH3F Methyl fluoride 1.983 2.540 -0.557
CH3NHCH3 Dimethylamine 4.892 5.447 -0.555
C2H6 Ethane 3.697 4.226 -0.529
N Nitrogen atom 0.579 1.100 -0.521
O Oxygen atom 0.286 0.802 -0.516
C3H2N2 Malononitrile 5.281 5.790 -0.509
F2 Fluorine diatomic 0.663 1.160 -0.498
F2 Fluorine diatomic 0.663 1.160 -0.498
C2H6 Ethane 3.766 4.226 -0.460
CO Carbon monoxide 1.505 1.953 -0.448
CO Carbon monoxide 1.505 1.953 -0.448
CH3CHO Acetaldehyde 3.836 4.278 -0.442
N2 Nitrogen diatomic 1.279 1.710 -0.431
N2 Nitrogen diatomic 1.279 1.710 -0.431
N2 Nitrogen diatomic 1.279 1.710 -0.431
C3H8 Propane 5.498 5.921 -0.423
F Fluorine atom 0.151 0.557 -0.406
F Fluorine atom 0.151 0.557 -0.406
CH4 Methane 2.043 2.448 -0.405
CH4 Methane 2.043 2.448 -0.405
HF Hydrogen fluoride 0.410 0.800 -0.390
HF Hydrogen fluoride 0.410 0.800 -0.390
N(CH3)3 Trimethylamine 6.712 7.076 -0.364
HD Deuterium hydride 0.449 0.791 -0.342
H2 Hydrogen diatomic 0.449 0.787 -0.339
H2 Hydrogen diatomic 0.449 0.787 -0.339
D2 Deuterium diatomic 0.449 0.783 -0.334
CO Carbon monoxide 1.731 1.953 -0.222
C5H8 Spiropentane 7.913 8.049 -0.136
H2+ Hydrogen cation 0.337 0.469 -0.132
H2+ Hydrogen cation 0.337 0.469 -0.132
He Helium atom 0.095 0.208 -0.113
C5H12 Butane, 2-methyl- 8.901 8.770 0.132
Be Beryllium atom 6.177 5.600 0.577
Be Beryllium atom 6.177 5.600 0.577
C10H8 Azulene 17.189 15.520 1.669
CaO Calcium monoxide 6.964 2.841 4.123
MgO magnesium oxide 7.039 1.750 5.289