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

Comparison of polarizabilities for B1B95/6-311G**

species name calculated experimental difference
HCCCl Chloroacetylene 3.942    
NaLi lithium sodium 33.236 39.999 -6.763
CH3CHClCH2CH3 Butane, 2-chloro- 8.545 12.499 -3.954
Li Lithium atom 20.390 24.330 -3.940
TiCl4 Titanium tetrachloride 11.236 15.001 -3.764
PBr3 Phosphorus tribromide 10.788 14.380 -3.591
C16H10 Pyrene 26.308 29.720 -3.412
CHBr3 bromoform 8.605 11.840 -3.235
PCl3 Phosphorus trichloride 7.797 10.634 -2.837
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.523 11.301 -2.778
AsCl3 Arsenous trichloride 8.719 11.370 -2.651
CSe2 Carbon diselenide 8.721 11.269 -2.548
CS2 Carbon disulfide 6.211 8.749 -2.538
GeCl4 Germanium Tetrachloride 10.024 12.490 -2.467
CCl3CHO trichloroacetaldehyde 8.074 10.500 -2.426
CCl4 Carbon tetrachloride 7.585 10.002 -2.417
SiCl4 Silane, tetrachloro- 8.862 11.269 -2.407
CH2ClCHCl2 1,1,2-trichloroethane 7.853 10.260 -2.407
BCl3 Borane, trichloro- 6.364 8.700 -2.336
CH2CHCHCH2 1,3-Butadiene 6.595 8.881 -2.286
HI Hydrogen iodide 3.231 5.453 -2.222
C5H12O 1-Pentanol 9.365 11.581 -2.215
CFCl3 Trichloromonofluoromethane 6.049 8.249 -2.201
Br2 Bromine diatomic 4.239 6.431 -2.192
CH2Cl2 Methylene chloride 4.478 6.659 -2.182
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.246 8.401 -2.154
CHCl3 Chloroform 6.010 8.129 -2.120
CH3CCl3 Ethane, 1,1,1-trichloro- 8.016 10.120 -2.103
CHFCl2 fluorodichloromethane 4.559 6.611 -2.051
Cl2 Chlorine diatomic 2.592 4.610 -2.018
CHClCCl2 Trichloroethylene 7.739 9.751 -2.012
Cl2 Chlorine diatomic 2.599 4.610 -2.011
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.041 8.030 -1.989
CCl2O Phosgene 4.834 6.790 -1.956
(CH3)3CC(CH3)3 tetramethylbutane 13.682 15.610 -1.928
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.269 8.150 -1.881
C10H8 naphthalene 15.540 17.400 -1.860
BrCN Cyanogen bromide 3.996 5.824 -1.828
CF2Cl2 difluorodichloromethane 4.545 6.370 -1.825
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.199 8.000 -1.802
C6H5CHO benzaldehyde 11.005 12.800 -1.795
C6H5OCH3 Anisole 11.317 13.100 -1.783
CH2CHCHCH2 1,3-Butadiene 7.103 8.881 -1.778
CH3Br methyl bromide 3.852 5.610 -1.758
CF3Br Bromotrifluoromethane 3.929 5.650 -1.721
CH3CHCl2 Ethane, 1,1-dichloro- 6.449 8.161 -1.712
C5H11Cl Pentane, 1-chloro- 10.293 12.000 -1.707
CH2CCl2 Ethene, 1,1-dichloro- 6.143 7.830 -1.687
HBr hydrogen bromide 1.975 3.616 -1.640
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.866 6.499 -1.633
C6H4Cl2 1,3-dichlorobenzene 12.113 13.729 -1.617
C2H4S Thiirane 5.304 6.910 -1.606
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.896 6.499 -1.604
CH3CH2Cl Ethyl chloride 4.990 6.590 -1.599
C6H5CHCH2 Styrene 12.814 14.409 -1.595
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.436 8.000 -1.564
CH3SCH3 Dimethyl sulfide 5.992 7.550 -1.558
C2H6O2S Dimethyl sulfone 6.847 8.401 -1.553
PF3 Phosphorus trifluoride 2.866 4.414 -1.549
H2Se Hydrogen selenide 3.225 4.770 -1.546
C9H20 Nonane 15.844 17.370 -1.526
C6H5OH phenol 9.385 10.909 -1.524
C6H15N triethylamine 11.857 13.380 -1.522
C6H5F Fluorobenzene 8.686 10.200 -1.514
CF3Cl Methane, chlorotrifluoro- 3.140 4.650 -1.510
C5H5N Pyridine 7.997 9.493 -1.496
C6H4O2 parabenzoquinone 9.742 11.229 -1.487
OCS Carbonyl sulfide 3.609 5.090 -1.481
C6H5Cl chlorobenzene 10.383 11.861 -1.478
CH2ClCH2OH 2-Chloroethanol 5.416 6.880 -1.464
Cl Chlorine atom 0.724 2.180 -1.456
Cl Chlorine atom 0.724 2.180 -1.456
CH3CH2SH ethanethiol 5.997 7.380 -1.382
C6H5NH2 aniline 10.204 11.581 -1.376
C4H5N Pyrrole 6.584 7.940 -1.356
CH2FCl fluorochloromethane 3.155 4.509 -1.354
C5H12 Propane, 2,2-dimethyl- 8.894 10.240 -1.345
C4H4O Furan 5.912 7.230 -1.318
CH3Cl Methyl chloride 3.098 4.416 -1.318
CH3CH2SH ethanethiol 6.064 7.380 -1.316
C6H5NO2 Nitrobenzene 10.948 12.259 -1.311
H2S Hydrogen sulfide 2.323 3.631 -1.308
H2S Hydrogen sulfide 2.323 3.631 -1.308
C2H8N2 Ethylenediamine 5.917 7.200 -1.284
C6H12 hex-1-ene 10.368 11.650 -1.282
C6H6 Benzene 8.697 9.959 -1.262
C6H10O cyclohexanone 9.799 11.061 -1.261
CHF2Cl difluorochloromethane 3.179 4.440 -1.260
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.646 9.879 -1.234
C5H8O Cyclopentanone 8.025 9.250 -1.225
C6H5CH3 toluene 10.643 11.861 -1.218
O3 Ozone 1.864 3.079 -1.215
CH3SOCH3 Dimethyl sulfoxide 6.755 7.969 -1.214
C6H10 1-Hexyne 9.687 10.900 -1.214
C4H6O2 2,3-Butanedione 6.988 8.201 -1.212
SF6 Sulfur Hexafluoride 3.280 4.490 -1.210
CH3CCH propyne 4.349 5.550 -1.201
C5H10O 3-Pentanone 8.729 9.930 -1.201
HCl Hydrogen chloride 1.324 2.515 -1.191
HCl Hydrogen chloride 1.324 2.515 -1.191
CH3CH2COOH Propanoic Acid 5.770 6.960 -1.190
SeF6 Selenium hexafluoride 4.136 5.320 -1.183
CH3CH(NH2)CH3 2-Propanamine 6.592 7.769 -1.177
C3H8O2 Methane, dimethoxy- 6.524 7.700 -1.176
C4H4S Thiophene 7.834 9.010 -1.176
C4H4O2 2-Oxetanone, 4-methylene- 6.829 8.000 -1.172
C5H10 2-Pentene, (E)- 8.673 9.839 -1.167
C4H10O Methyl propyl ether 7.706 8.860 -1.153
C3H7NO dimethylformamide 6.657 7.809 -1.152
C3H7NO dimethylformamide 6.657 7.809 -1.152
NH2CH2CH2CH3 1-Propanamine 6.548 7.700 -1.152
C5H12O Propane, 1-ethoxy- 9.533 10.680 -1.147
Ar Argon atom 0.524 1.664 -1.140
CH2CHCH2CH2CH3 1-pentene 8.512 9.650 -1.138
CH2CO Ketene 3.264 4.400 -1.136
CHOCHCHCH3 2-Butenal 7.366 8.500 -1.134
C5H10O 2-Pentanone 8.799 9.930 -1.131
C3H7OC3H7 di-n-propyl ether 11.095 12.219 -1.124
Si2H6 disilane 8.285 9.410 -1.124
CH3COCH2CH3 2-Butanone 7.072 8.190 -1.118
CH3CCCH3 2-Butyne 6.373 7.480 -1.107
C3H8O3 1,2,3-Propanetriol 6.755 7.860 -1.104
C3H7ONO Propyl nitrite 7.398 8.500 -1.102
C8H18 Octane 14.159 15.239 -1.080
C5H11N Piperidine 9.246 10.320 -1.073
CH2CHCHO Acrolein 5.309 6.379 -1.071
C2H6O2 1,2-Ethanediol 4.650 5.710 -1.060
CHOCH2CH2CH3 Butanal 7.122 8.180 -1.057
SO2 Sulfur dioxide 2.830 3.882 -1.053
C4H2 Diacetylene 5.759 6.811 -1.052
C4H2 Diacetylene 5.759 6.811 -1.052
C4H8O2 Ethyl acetate 7.572 8.620 -1.048
C2N2 Cyanogen 3.973 5.015 -1.041
C2N2 Cyanogen 3.973 5.015 -1.041
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.009 8.049 -1.040
C2H2 Acetylene 2.454 3.487 -1.033
C3H7ONO Propyl nitrite 7.484 8.500 -1.016
C3H7OC3H7 di-n-propyl ether 11.207 12.219 -1.012
N2H4 Hydrazine 2.457 3.460 -1.004
CH3CH2NH2 Ethylamine 4.868 5.870 -1.001
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.882 7.880 -0.999
CH3COOH Acetic acid 4.151 5.149 -0.998
C5H11N Piperidine 9.323 10.320 -0.997
NF3 Nitrogen trifluoride 1.819 2.810 -0.991
C6H14 Hexane 10.643 11.630 -0.987
CH3NO2 Methane, nitro- 3.813 4.800 -0.987
C4H8O Furan, tetrahydro- 6.894 7.880 -0.986
C5H12 Pentane 8.900 9.879 -0.980
C7H16 heptane 12.394 13.371 -0.977
CH3COOCH3 methyl acetate 5.835 6.811 -0.975
C4H10O 1-Butanol 7.595 8.570 -0.975
NO2 Nitrogen dioxide 1.940 2.910 -0.971
NO2 Nitrogen dioxide 1.940 2.910 -0.971
GeF4 Germanium tetrafluoride 3.080 4.050 -0.970
HCOOC2H5 Ethyl formate 5.911 6.880 -0.969
SiF4 Silicon tetrafluoride 2.353 3.319 -0.966
C4H8O2 1,4-Dioxane 7.475 8.430 -0.955
CHONH2 formamide 3.127 4.080 -0.952
CHONH2 formamide 3.127 4.080 -0.952
C3H6O3 1,3,5-Trioxane 6.080 7.020 -0.940
CH2CHCH2CH3 1-Butene 6.890 7.830 -0.940
CH3CH2CHO Propanal 5.413 6.350 -0.937
CH3CH2CH2CH3 Butane 7.084 8.020 -0.935
C4H10O 2-Butanol, (.+/-.)- 7.636 8.570 -0.933
CHONH2 formamide 3.150 4.080 -0.930
CF4 Carbon tetrafluoride 1.900 2.824 -0.924
C4H10O Ethoxy ethane 7.806 8.730 -0.924
C4H5N (E)-2-Butenenitrile 7.282 8.201 -0.918
C6H5CN phenyl cyanide 11.063 11.981 -0.918
CH3OCH3 Dimethyl ether 4.242 5.160 -0.917
CH3OCHO methyl formate 4.137 5.050 -0.913
CH3CONH2 Acetamide 4.759 5.670 -0.911
C2H4 Ethylene 3.278 4.188 -0.910
C2H4 Ethylene 3.278 4.188 -0.910
PF5 Phosphorus pentafluoride 2.753 3.650 -0.897
CH3CF3 Ethane, 1,1,1-trifluoro- 3.503 4.400 -0.896
CH3CH2OH Ethanol 4.229 5.112 -0.883
N2O Nitrous oxide 2.117 2.998 -0.881
N2O Nitrous oxide 2.117 2.998 -0.881
CHF3 Methane, trifluoro- 1.921 2.801 -0.879
CH2CHCH3 Propene 5.110 5.990 -0.879
C3H5Cl 1-Propene, 3-chloro- 6.522 7.400 -0.878
SiH4 Silane 3.903 4.777 -0.874
C2H4O Ethylene oxide 3.570 4.431 -0.861
CH3CHCHCH3 2-Butene, (E)- 7.022 7.880 -0.859
C3H6 Cyclopropane 4.782 5.640 -0.858
SiH4 Silane 3.922 4.777 -0.856
C5H9N Propanenitrile, 2,2-dimethyl- 8.747 9.591 -0.843
CH3CH2CH2CH3 Butane 7.178 8.020 -0.842
CH3COCH3 Acetone 5.434 6.270 -0.836
CH2F2 Methane, difluoro- 1.933 2.761 -0.827
CH3CH(CH3)CH3 Isobutane 7.187 8.009 -0.822
CH3CH(CH3)CH3 Isobutane 7.187 8.009 -0.822
C2H5SC2H5 Diethyl sulfide 9.733 10.549 -0.816
B Boron atom 2.229 3.030 -0.801
HCOOH Formic acid 2.523 3.319 -0.797
CH2CCH2 allene 4.933 5.690 -0.757
C3H7OH 1-Propanol 5.917 6.670 -0.753
H2CO Formaldehyde 2.035 2.770 -0.735
CH3OH Methyl alcohol 2.477 3.210 -0.733
CH3OH Methyl alcohol 2.490 3.210 -0.720
PH3 Phosphine 3.518 4.237 -0.718
PH3 Phosphine 3.518 4.237 -0.718
BF3 Borane, trifluoro- 1.704 2.420 -0.716
HCN Hydrogen cyanide 1.880 2.593 -0.713
HCN Hydrogen cyanide 1.880 2.593 -0.713
C Carbon atom 1.060 1.760 -0.700
CH3CHOHCH3 Isopropyl alcohol 5.970 6.670 -0.700
NH3 Ammonia 1.404 2.103 -0.699
NH3 Ammonia 1.404 2.103 -0.699
CH3NH2 methyl amine 3.074 3.754 -0.680
CH3NH2 methyl amine 3.074 3.754 -0.680
O2 Oxygen diatomic 0.887 1.562 -0.675
CH3CN Acetonitrile 3.620 4.280 -0.660
CO2 Carbon dioxide 1.854 2.507 -0.653
CO2 Carbon dioxide 1.854 2.507 -0.653
H2O Water 0.866 1.501 -0.636
CH3NHCH3 Dimethylamine 4.848 5.447 -0.599
O2 Oxygen diatomic 0.964 1.562 -0.598
O2 Oxygen diatomic 0.964 1.562 -0.598
NO Nitric oxide 1.102 1.698 -0.596
NO Nitric oxide 1.102 1.698 -0.596
CH3F Methyl fluoride 1.957 2.540 -0.583
H Hydrogen atom 0.088 0.667 -0.579
H Hydrogen atom 0.088 0.667 -0.579
CH3F Methyl fluoride 1.967 2.540 -0.573
C2H6 Ethane 3.657 4.226 -0.569
FCN Cyanogen fluoride 2.003 2.550 -0.547
C3H2N2 Malononitrile 5.261 5.790 -0.528
N Nitrogen atom 0.577 1.100 -0.523
O Oxygen atom 0.285 0.802 -0.517
F2 Fluorine diatomic 0.653 1.160 -0.507
F2 Fluorine diatomic 0.653 1.160 -0.507
C2H6 Ethane 3.741 4.226 -0.485
CH3CHO Acetaldehyde 3.798 4.278 -0.480
C3H8 Propane 5.463 5.921 -0.459
CO Carbon monoxide 1.498 1.953 -0.455
CO Carbon monoxide 1.498 1.953 -0.455
N2 Nitrogen diatomic 1.273 1.710 -0.437
N2 Nitrogen diatomic 1.276 1.710 -0.434
N2 Nitrogen diatomic 1.276 1.710 -0.434
CH4 Methane 2.023 2.448 -0.425
N(CH3)3 Trimethylamine 6.656 7.076 -0.420
CH4 Methane 2.030 2.448 -0.418
F Fluorine atom 0.151 0.557 -0.406
F Fluorine atom 0.151 0.557 -0.406
HF Hydrogen fluoride 0.405 0.800 -0.395
HF Hydrogen fluoride 0.405 0.800 -0.395
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 1.663 1.953 -0.290
C5H8 Spiropentane 7.850 8.049 -0.199
H2+ Hydrogen cation 0.335 0.469 -0.134
He Helium atom 0.095 0.208 -0.113
C5H12 Butane, 2-methyl- 8.852 8.770 0.083
Be Beryllium atom 5.997 5.600 0.397
Be Beryllium atom 5.997 5.600 0.397
C10H8 Azulene 16.964 15.520 1.444
CaO Calcium monoxide 6.563 2.841 3.722
MgO magnesium oxide 7.232 1.750 5.482