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

Comparison of polarizabilities for B3PW91/6-311G**

species name calculated experimental difference
HCCCl Chloroacetylene 3.967    
NaLi lithium sodium 34.335 39.999 -5.665
CH3CHClCH2CH3 Butane, 2-chloro- 8.544 12.499 -3.955
TiCl4 Titanium tetrachloride 11.303 15.001 -3.698
PBr3 Phosphorus tribromide 10.966 14.380 -3.414
CHBr3 bromoform 8.641 11.840 -3.199
C16H10 Pyrene 26.647 29.720 -3.073
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.523 11.301 -2.778
PCl3 Phosphorus trichloride 7.876 10.634 -2.757
AsCl3 Arsenous trichloride 8.838 11.370 -2.532
CS2 Carbon disulfide 6.222 8.749 -2.527
CSe2 Carbon diselenide 8.768 11.269 -2.501
SiCl4 Silane, tetrachloro- 8.883 11.269 -2.386
CH2ClCHCl2 1,1,2-trichloroethane 7.877 10.260 -2.383
CCl4 Carbon tetrachloride 7.625 10.002 -2.378
GeCl4 Germanium Tetrachloride 10.146 12.490 -2.345
BCl3 Borane, trichloro- 6.364 8.700 -2.336
CCl3CHO trichloroacetaldehyde 8.181 10.500 -2.319
HI Hydrogen iodide 3.228 5.453 -2.225
C5H12O 1-Pentanol 9.364 11.581 -2.217
CH2CHCHCH2 1,3-Butadiene 6.665 8.881 -2.216
Li Lithium atom 22.133 24.330 -2.197
CFCl3 Trichloromonofluoromethane 6.074 8.249 -2.176
CH2Cl2 Methylene chloride 4.487 6.659 -2.173
CHCl3 Chloroform 6.033 8.129 -2.096
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.306 8.401 -2.095
CH3CCl3 Ethane, 1,1,1-trichloro- 8.040 10.120 -2.079
CHFCl2 fluorodichloromethane 4.575 6.611 -2.036
Cl2 Chlorine diatomic 2.603 4.610 -2.007
Cl2 Chlorine diatomic 2.603 4.610 -2.007
CHClCCl2 Trichloroethylene 7.775 9.751 -1.976
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.069 8.030 -1.962
CCl2O Phosgene 4.859 6.790 -1.931
(CH3)3CC(CH3)3 tetramethylbutane 13.729 15.610 -1.880
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.293 8.150 -1.857
BrCN Cyanogen bromide 4.016 5.824 -1.807
CF2Cl2 difluorodichloromethane 4.564 6.370 -1.807
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.234 8.000 -1.767
CH3Br methyl bromide 3.852 5.610 -1.758
CH2CHCHCH2 1,3-Butadiene 7.150 8.881 -1.731
C6H5OCH3 Anisole 11.369 13.100 -1.731
C6H5CHO benzaldehyde 11.071 12.800 -1.729
CF3Br Bromotrifluoromethane 3.947 5.650 -1.704
C5H11Cl Pentane, 1-chloro- 10.297 12.000 -1.703
CH3CHCl2 Ethane, 1,1-dichloro- 6.460 8.161 -1.700
CH2CCl2 Ethene, 1,1-dichloro- 6.165 7.830 -1.665
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.899 6.499 -1.600
CH3CH2Cl Ethyl chloride 4.992 6.590 -1.598
C2H4S Thiirane 5.319 6.910 -1.591
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.928 6.499 -1.571
CH3SCH3 Dimethyl sulfide 5.997 7.550 -1.553
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.451 8.000 -1.549
H2Se Hydrogen selenide 3.228 4.770 -1.542
C2H6O2S Dimethyl sulfone 6.876 8.401 -1.525
PF3 Phosphorus trifluoride 2.890 4.414 -1.525
C6H5CHCH2 Styrene 12.905 14.409 -1.505
C6H4Cl2 1,3-dichlorobenzene 12.226 13.729 -1.503
CF3Cl Methane, chlorotrifluoro- 3.154 4.650 -1.496
C6H5OH phenol 9.430 10.909 -1.480
C6H5F Fluorobenzene 8.730 10.200 -1.470
OCS Carbonyl sulfide 3.621 5.090 -1.469
C5H5N Pyridine 8.033 9.493 -1.460
Cl Chlorine atom 0.721 2.180 -1.459
Cl Chlorine atom 0.721 2.180 -1.459
C6H15N triethylamine 11.929 13.380 -1.450
C9H20 Nonane 15.921 17.370 -1.449
C6H12 hex-1-ene 10.207 11.650 -1.443
C6H5Cl chlorobenzene 10.428 11.861 -1.433
CH2ClCH2OH 2-Chloroethanol 5.449 6.880 -1.432
C6H4O2 parabenzoquinone 9.799 11.229 -1.430
CH3CH2SH ethanethiol 6.003 7.380 -1.377
C3H8O2 Methane, dimethoxy- 6.334 7.700 -1.366
C5H12 Propane, 2,2-dimethyl- 8.883 10.240 -1.357
CH2FCl fluorochloromethane 3.162 4.509 -1.348
C6H5NH2 aniline 10.248 11.581 -1.332
C4H5N Pyrrole 6.610 7.940 -1.329
CH3Cl Methyl chloride 3.098 4.416 -1.318
H2S Hydrogen sulfide 2.326 3.631 -1.304
H2S Hydrogen sulfide 2.326 3.631 -1.304
C4H4O Furan 5.939 7.230 -1.291
CH3CH2SH ethanethiol 6.097 7.380 -1.282
C2H8N2 Ethylenediamine 5.920 7.200 -1.280
CHF2Cl difluorochloromethane 3.190 4.440 -1.249
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.647 9.879 -1.233
C6H6 Benzene 8.734 9.959 -1.226
C6H12 hex-1-ene 10.426 11.650 -1.224
C6H5NO2 Nitrobenzene 11.037 12.259 -1.223
O3 Ozone 1.870 3.079 -1.209
C6H10 1-Hexyne 9.696 10.900 -1.205
CH3SOCH3 Dimethyl sulfoxide 6.773 7.969 -1.197
HCl Hydrogen chloride 1.322 2.515 -1.193
HCl Hydrogen chloride 1.322 2.515 -1.193
C5H10O 3-Pentanone 8.739 9.930 -1.191
CH3CCH propyne 4.360 5.550 -1.190
C6H5CH3 toluene 10.679 11.861 -1.182
CH3CH(NH2)CH3 2-Propanamine 6.590 7.769 -1.180
C5H8O Cyclopentanone 8.077 9.250 -1.173
C5H10 2-Pentene, (E)- 8.687 9.839 -1.152
NH2CH2CH2CH3 1-Propanamine 6.549 7.700 -1.151
C4H10O Methyl propyl ether 7.710 8.860 -1.150
SF6 Sulfur Hexafluoride 3.341 4.490 -1.149
C4H6O2 2,3-Butanedione 7.052 8.201 -1.148
C3H7NO dimethylformamide 6.665 7.809 -1.145
C3H7NO dimethylformamide 6.665 7.809 -1.145
CH3CH2COOH Propanoic Acid 5.816 6.960 -1.144
C5H12O Propane, 1-ethoxy- 9.536 10.680 -1.143
Ar Argon atom 0.521 1.664 -1.143
C4H4S Thiophene 7.867 9.010 -1.143
C4H4O2 2-Oxetanone, 4-methylene- 6.862 8.000 -1.138
CH2CO Ketene 3.277 4.400 -1.122
C5H10O 2-Pentanone 8.810 9.930 -1.120
CH3COCH2CH3 2-Butanone 7.083 8.190 -1.107
Si2H6 disilane 8.308 9.410 -1.102
CHOCHCHCH3 2-Butenal 7.400 8.500 -1.100
CH3CCCH3 2-Butyne 6.384 7.480 -1.096
C3H8O3 1,2,3-Propanetriol 6.766 7.860 -1.093
CH2CHCH2CH2CH3 1-pentene 8.562 9.650 -1.087
C8H18 Octane 14.153 15.239 -1.086
C5H11N Piperidine 9.248 10.320 -1.072
SeF6 Selenium hexafluoride 4.256 5.320 -1.064
C5H10 Cyclopentane 8.112 9.170 -1.058
C2H6O2 1,2-Ethanediol 4.655 5.710 -1.055
C3H7OC3H7 di-n-propyl ether 11.165 12.219 -1.055
CHOCH2CH2CH3 Butanal 7.135 8.180 -1.045
CH2CHCHO Acrolein 5.338 6.379 -1.041
SO2 Sulfur dioxide 2.852 3.882 -1.031
C2H2 Acetylene 2.463 3.487 -1.024
C4H2 Diacetylene 5.802 6.811 -1.009
C4H2 Diacetylene 5.802 6.811 -1.009
C3H7ONO Propyl nitrite 7.494 8.500 -1.006
C2N2 Cyanogen 4.013 5.015 -1.001
C2N2 Cyanogen 4.013 5.015 -1.001
N2H4 Hydrazine 2.461 3.460 -1.000
CH3CH2NH2 Ethylamine 4.870 5.870 -0.999
C5H11N Piperidine 9.321 10.320 -0.999
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.053 8.049 -0.996
C6H14 Hexane 10.637 11.630 -0.992
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.889 7.880 -0.991
CH2CHCH2CH2CH3 1-pentene 8.662 9.650 -0.988
CH3COOH Acetic acid 4.162 5.149 -0.987
C4H8O2 Ethyl acetate 7.634 8.620 -0.986
C5H12 Pentane 8.896 9.879 -0.984
C4H8O Furan, tetrahydro- 6.898 7.880 -0.982
CH3NO2 Methane, nitro- 3.826 4.800 -0.974
NF3 Nitrogen trifluoride 1.839 2.810 -0.971
CH3COOCH3 methyl acetate 5.848 6.811 -0.963
NO2 Nitrogen dioxide 1.952 2.910 -0.958
NO2 Nitrogen dioxide 1.952 2.910 -0.958
HCOOC2H5 Ethyl formate 5.926 6.880 -0.955
SiF4 Silicon tetrafluoride 2.365 3.319 -0.954
C4H8O2 1,4-Dioxane 7.483 8.430 -0.947
C3H7OC3H7 di-n-propyl ether 11.273 12.219 -0.946
GeF4 Germanium tetrafluoride 3.105 4.050 -0.945
C4H10O 1-Butanol 7.634 8.570 -0.935
C4H10O 2-Butanol, (.+/-.)- 7.636 8.570 -0.933
C3H7ONO Propyl nitrite 7.568 8.500 -0.932
CH2CHCH2CH3 1-Butene 6.900 7.830 -0.930
C3H6O3 1,3,5-Trioxane 6.093 7.020 -0.927
CH3CH2CHO Propanal 5.424 6.350 -0.926
C4H10O Ethoxy ethane 7.809 8.730 -0.920
CHONH2 formamide 3.160 4.080 -0.920
CHONH2 formamide 3.160 4.080 -0.920
CHONH2 formamide 3.160 4.080 -0.920
CH3OCH3 Dimethyl ether 4.244 5.160 -0.916
CF4 Carbon tetrafluoride 1.911 2.824 -0.913
CH3CH2CH2CH3 Butane 7.116 8.020 -0.904
C2H4 Ethylene 3.287 4.188 -0.900
C2H4 Ethylene 3.287 4.188 -0.900
CH3CONH2 Acetamide 4.769 5.670 -0.900
CH3OCHO methyl formate 4.150 5.050 -0.900
CH3CF3 Ethane, 1,1,1-trifluoro- 3.513 4.400 -0.887
CH3CH2OH Ethanol 4.231 5.112 -0.881
C4H5N (E)-2-Butenenitrile 7.325 8.201 -0.876
PF5 Phosphorus pentafluoride 2.779 3.650 -0.871
CHF3 Methane, trifluoro- 1.930 2.801 -0.871
CH2CHCH3 Propene 5.121 5.990 -0.869
N2O Nitrous oxide 2.131 2.998 -0.867
N2O Nitrous oxide 2.131 2.998 -0.867
C2H4O Ethylene oxide 3.577 4.431 -0.854
C3H6 Cyclopropane 4.789 5.640 -0.851
C3H5Cl 1-Propene, 3-chloro- 6.551 7.400 -0.850
CH3CHCHCH3 2-Butene, (E)- 7.032 7.880 -0.848
CH3CH2CH2CH3 Butane 7.174 8.020 -0.846
SiH4 Silane 3.931 4.777 -0.846
SiH4 Silane 3.931 4.777 -0.846
C6H5CN phenyl cyanide 11.140 11.981 -0.840
C5H9N Propanenitrile, 2,2-dimethyl- 8.755 9.591 -0.836
CH3CH(CH3)CH3 Isobutane 7.181 8.009 -0.829
CH3CH(CH3)CH3 Isobutane 7.181 8.009 -0.829
CH3COCH3 Acetone 5.441 6.270 -0.829
CH2F2 Methane, difluoro- 1.938 2.761 -0.822
C2H5SC2H5 Diethyl sulfide 9.740 10.549 -0.809
HCOOH Formic acid 2.533 3.319 -0.786
C3H7OH 1-Propanol 5.918 6.670 -0.752
CH2CCH2 allene 4.955 5.690 -0.735
H2CO Formaldehyde 2.042 2.770 -0.728
CH3OH Methyl alcohol 2.492 3.210 -0.718
CH3OH Methyl alcohol 2.492 3.210 -0.718
BF3 Borane, trifluoro- 1.709 2.420 -0.710
HCN Hydrogen cyanide 1.891 2.593 -0.703
HCN Hydrogen cyanide 1.891 2.593 -0.703
B Boron atom 2.328 3.030 -0.702
CH3CHOHCH3 Isopropyl alcohol 5.970 6.670 -0.700
PH3 Phosphine 3.538 4.237 -0.699
PH3 Phosphine 3.538 4.237 -0.699
NH3 Ammonia 1.404 2.103 -0.698
NH3 Ammonia 1.404 2.103 -0.698
C12H10 biphenyl 18.946 19.640 -0.694
CH3NH2 methyl amine 3.074 3.754 -0.679
CH3NH2 methyl amine 3.074 3.754 -0.679
O2 Oxygen diatomic 0.893 1.562 -0.669
C Carbon atom 1.110 1.760 -0.650
CH3CN Acetonitrile 3.634 4.280 -0.646
CO2 Carbon dioxide 1.865 2.507 -0.642
CO2 Carbon dioxide 1.865 2.507 -0.642
H2O Water 0.867 1.501 -0.634
CH3NHCH3 Dimethylamine 4.848 5.447 -0.599
O2 Oxygen diatomic 0.973 1.562 -0.589
O2 Oxygen diatomic 0.973 1.562 -0.589
NO Nitric oxide 1.111 1.698 -0.587
NO Nitric oxide 1.111 1.698 -0.587
CH3F Methyl fluoride 1.968 2.540 -0.572
CH3F Methyl fluoride 1.968 2.540 -0.572
C2H6 Ethane 3.669 4.226 -0.557
O Oxygen atom 0.290 0.802 -0.512
F2 Fluorine diatomic 0.653 1.160 -0.508
F2 Fluorine diatomic 0.653 1.160 -0.508
C3H2N2 Malononitrile 5.291 5.790 -0.499
N Nitrogen atom 0.605 1.100 -0.495
C2H6 Ethane 3.739 4.226 -0.487
CH3CHO Acetaldehyde 3.807 4.278 -0.471
C3H8 Propane 5.460 5.921 -0.462
CO Carbon monoxide 1.513 1.953 -0.440
CO Carbon monoxide 1.513 1.953 -0.440
N2 Nitrogen diatomic 1.286 1.710 -0.424
N2 Nitrogen diatomic 1.286 1.710 -0.424
N2 Nitrogen diatomic 1.286 1.710 -0.424
N(CH3)3 Trimethylamine 6.652 7.076 -0.424
CH4 Methane 2.028 2.448 -0.420
CH4 Methane 2.028 2.448 -0.420
F Fluorine atom 0.151 0.557 -0.406
F Fluorine atom 0.151 0.557 -0.406
HF Hydrogen fluoride 0.407 0.800 -0.394
HF Hydrogen fluoride 0.407 0.800 -0.394
HD Deuterium hydride 0.447 0.791 -0.343
H2 Hydrogen diatomic 0.447 0.787 -0.340
H2 Hydrogen diatomic 0.447 0.787 -0.340
D2 Deuterium diatomic 0.447 0.783 -0.336
CO Carbon monoxide 1.656 1.953 -0.297
C5H8 Spiropentane 7.864 8.049 -0.186
H2+ Hydrogen cation 0.333 0.469 -0.137
H2+ Hydrogen cation 0.333 0.469 -0.137
Na Sodium atom 24.098 24.110 -0.011
C5H12 Butane, 2-methyl- 8.845 8.770 0.075
Be Beryllium atom 6.276 5.600 0.676
Be Beryllium atom 6.276 5.600 0.676
C10H8 Azulene 17.113 15.520 1.593
CaO Calcium monoxide 6.269 2.841 3.429
MgO magnesium oxide 7.298 1.750 5.548