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

Comparison of polarizabilities for B1B95/6-31G**

species name calculated experimental difference
HCCCl Chloroacetylene 3.697    
NaLi lithium sodium 32.647 39.999 -7.352
Li Lithium atom 18.454 24.330 -5.876
C16H10 Pyrene 24.886 29.720 -4.834
CH3CHClCH2CH3 Butane, 2-chloro- 7.921 12.499 -4.579
C14H10 Anthracene 22.786 26.700 -3.914
TiCl4 Titanium tetrachloride 11.347 15.001 -3.653
PBr3 Phosphorus tribromide 10.891 14.380 -3.489
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.963 11.301 -3.337
(CH3)3CC(CH3)3 tetramethylbutane 12.430 15.610 -3.180
PCl3 Phosphorus trichloride 7.544 10.634 -3.089
GeCl4 Germanium Tetrachloride 9.470 12.490 -3.020
CSe2 Carbon diselenide 8.275 11.269 -2.994
CHBr3 bromoform 8.864 11.840 -2.976
AsCl3 Arsenous trichloride 8.445 11.370 -2.925
SiCl4 Silane, tetrachloro- 8.351 11.269 -2.919
CH2CHCHCH2 1,3-Butadiene 6.024 8.881 -2.856
C5H12O 1-Pentanol 8.745 11.581 -2.836
C9H20 Nonane 14.542 17.370 -2.829
CH2ClCHCl2 1,1,2-trichloroethane 7.453 10.260 -2.807
C10H8 naphthalene 14.635 17.400 -2.765
CCl3CHO trichloroacetaldehyde 7.743 10.500 -2.757
BCl3 Borane, trichloro- 5.957 8.700 -2.743
CCl4 Carbon tetrachloride 7.351 10.002 -2.651
C6H15N triethylamine 10.742 13.380 -2.638
CH3CCl3 Ethane, 1,1,1-trichloro- 7.545 10.120 -2.575
CS2 Carbon disulfide 6.193 8.749 -2.555
C6H5OCH3 Anisole 10.646 13.100 -2.453
C6H5CHCH2 Styrene 12.010 14.409 -2.399
C6H5CHO benzaldehyde 10.408 12.800 -2.392
C5H11Cl Pentane, 1-chloro- 9.615 12.000 -2.385
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.043 8.401 -2.358
CH2CHCHCH2 1,3-Butadiene 6.563 8.881 -2.318
CH2Cl2 Methylene chloride 4.348 6.659 -2.312
C6H4Cl2 1,3-dichlorobenzene 11.421 13.729 -2.309
CHCl3 Chloroform 5.825 8.129 -2.304
CHClCCl2 Trichloroethylene 7.458 9.751 -2.293
CFCl3 Trichloromonofluoromethane 5.978 8.249 -2.272
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.801 8.030 -2.229
C6H12 hex-1-ene 9.492 11.650 -2.158
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.993 8.150 -2.157
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.846 8.000 -2.154
C6H5OH phenol 8.800 10.909 -2.110
CHFCl2 fluorodichloromethane 4.512 6.611 -2.099
C5H12 Propane, 2,2-dimethyl- 8.145 10.240 -2.095
C6H5Cl chlorobenzene 9.766 11.861 -2.095
CH3CHCl2 Ethane, 1,1-dichloro- 6.066 8.161 -2.094
C8H18 Octane 13.172 15.239 -2.068
C6H5NH2 aniline 9.520 11.581 -2.061
C6H5F Fluorobenzene 8.176 10.200 -2.024
C3H7OC3H7 di-n-propyl ether 10.199 12.219 -2.021
CCl2O Phosgene 4.779 6.790 -2.010
C5H5N Pyridine 7.496 9.493 -1.997
Si2H6 disilane 7.423 9.410 -1.987
CH2CCl2 Ethene, 1,1-dichloro- 5.846 7.830 -1.984
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.938 9.879 -1.942
Cl2 Chlorine diatomic 2.670 4.610 -1.940
C2H6O2S Dimethyl sulfone 6.464 8.401 -1.936
Cl2 Chlorine diatomic 2.674 4.610 -1.936
C6H4O2 parabenzoquinone 9.301 11.229 -1.929
C3H7OC3H7 di-n-propyl ether 10.299 12.219 -1.921
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.090 8.000 -1.911
C6H5CH3 toluene 9.950 11.861 -1.910
CH3CH2Cl Ethyl chloride 4.684 6.590 -1.906
C6H10 1-Hexyne 8.997 10.900 -1.903
CH3SCH3 Dimethyl sulfide 5.661 7.550 -1.889
CH2CHCH2CH2CH3 1-pentene 7.775 9.650 -1.875
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.630 6.499 -1.869
C4H5N Pyrrole 6.071 7.940 -1.869
C6H6 Benzene 8.104 9.959 -1.856
C7H16 heptane 11.519 13.371 -1.852
CH3CH2SH ethanethiol 5.530 7.380 -1.849
C2H4S Thiirane 5.073 6.910 -1.837
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.663 6.499 -1.837
C6H10O cyclohexanone 9.233 11.061 -1.827
CH2ClCH2OH 2-Chloroethanol 5.082 6.880 -1.798
CH3CH2SH ethanethiol 5.582 7.380 -1.798
C5H12O Propane, 1-ethoxy- 8.884 10.680 -1.796
CF2Cl2 difluorodichloromethane 4.581 6.370 -1.789
C6H5NO2 Nitrobenzene 10.478 12.259 -1.782
C5H10 2-Pentene, (E)- 8.072 9.839 -1.767
C5H8O Cyclopentanone 7.497 9.250 -1.753
C6H14 Hexane 9.879 11.630 -1.750
Br2 Bromine diatomic 4.684 6.431 -1.747
C5H10O 3-Pentanone 8.185 9.930 -1.745
C2H8N2 Ethylenediamine 5.458 7.200 -1.742
H2Se Hydrogen selenide 3.044 4.770 -1.726
C4H4O Furan 5.506 7.230 -1.724
BrCN Cyanogen bromide 4.100 5.824 -1.724
CH3CH(NH2)CH3 2-Propanamine 6.061 7.769 -1.708
S Sulfur atom 1.199 2.900 -1.701
S Sulfur atom 1.200 2.900 -1.700
C5H10O 2-Pentanone 8.232 9.930 -1.698
C5H11N Piperidine 8.640 10.320 -1.680
CH3SOCH3 Dimethyl sulfoxide 6.293 7.969 -1.677
C4H10O Methyl propyl ether 7.196 8.860 -1.663
CH3Br methyl bromide 3.950 5.610 -1.660
NH2CH2CH2CH3 1-Propanamine 6.049 7.700 -1.650
C5H12 Pentane 8.249 9.879 -1.630
C5H11N Piperidine 8.694 10.320 -1.626
C5H10 Cyclopentane 7.547 9.170 -1.623
C4H4S Thiophene 7.405 9.010 -1.605
C4H10O 1-Butanol 6.990 8.570 -1.580
C4H6O2 2,3-Butanedione 6.624 8.201 -1.576
CH3COCH2CH3 2-Butanone 6.619 8.190 -1.571
CH3CH2COOH Propanoic Acid 5.391 6.960 -1.569
C4H8O2 Ethyl acetate 7.073 8.620 -1.547
CHOCHCHCH3 2-Butenal 6.955 8.500 -1.545
C3H7ONO Propyl nitrite 6.969 8.500 -1.531
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.521 8.049 -1.528
CH3CCH propyne 4.026 5.550 -1.524
C3H8O2 Methane, dimethoxy- 6.177 7.700 -1.522
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.370 7.880 -1.510
C4H2 Diacetylene 5.302 6.811 -1.508
C4H2 Diacetylene 5.302 6.811 -1.508
CHOCH2CH2CH3 Butanal 6.677 8.180 -1.503
C4H4O2 2-Oxetanone, 4-methylene- 6.503 8.000 -1.497
C6H5CN phenyl cyanide 10.485 11.981 -1.496
C3H7NO dimethylformamide 6.317 7.809 -1.493
C3H7NO dimethylformamide 6.317 7.809 -1.493
C4H10O 2-Butanol, (.+/-.)- 7.081 8.570 -1.489
C3H8O3 1,2,3-Propanetriol 6.383 7.860 -1.477
CF3Br Bromotrifluoromethane 4.174 5.650 -1.476
CH3CCCH3 2-Butyne 6.007 7.480 -1.473
CH2CHCH2CH3 1-Butene 6.360 7.830 -1.470
C2H5SC2H5 Diethyl sulfide 9.081 10.549 -1.468
PF3 Phosphorus trifluoride 2.950 4.414 -1.465
CH3CH2CH2CH3 Butane 6.564 8.020 -1.456
C4H10O Ethoxy ethane 7.274 8.730 -1.455
H2S Hydrogen sulfide 2.187 3.631 -1.443
H2S Hydrogen sulfide 2.187 3.631 -1.443
C3H7ONO Propyl nitrite 7.060 8.500 -1.440
OCS Carbonyl sulfide 3.651 5.090 -1.439
CF3Cl Methane, chlorotrifluoro- 3.231 4.650 -1.419
CH3Cl Methyl chloride 2.998 4.416 -1.418
HBr hydrogen bromide 2.204 3.616 -1.412
C5H9N Propanenitrile, 2,2-dimethyl- 8.184 9.591 -1.406
CH3CH(CH3)CH3 Isobutane 6.607 8.009 -1.402
CH3CH(CH3)CH3 Isobutane 6.607 8.009 -1.402
CH2CHCHO Acrolein 4.985 6.379 -1.395
CH3CH2NH2 Ethylamine 4.477 5.870 -1.392
SiH4 Silane 3.393 4.777 -1.384
CH3CH2CH2CH3 Butane 6.639 8.020 -1.381
CH2FCl fluorochloromethane 3.134 4.509 -1.375
SiH4 Silane 3.405 4.777 -1.372
C4H8O Furan, tetrahydro- 6.514 7.880 -1.366
CH3CHCHCH3 2-Butene, (E)- 6.527 7.880 -1.354
CH2CO Ketene 3.046 4.400 -1.353
C4H8O2 1,4-Dioxane 7.082 8.430 -1.348
Cl Chlorine atom 0.833 2.180 -1.347
Cl Chlorine atom 0.833 2.180 -1.347
SeF6 Selenium hexafluoride 4.002 5.320 -1.318
C2H6O2 1,2-Ethanediol 4.397 5.710 -1.313
C4H5N (E)-2-Butenenitrile 6.898 8.201 -1.303
C2H2 Acetylene 2.184 3.487 -1.302
C3H5Cl 1-Propene, 3-chloro- 6.110 7.400 -1.291
CH2CHCH3 Propene 4.713 5.990 -1.277
CH3CH2CHO Propanal 5.078 6.350 -1.272
CH3COOCH3 methyl acetate 5.545 6.811 -1.266
HCOOC2H5 Ethyl formate 5.617 6.880 -1.263
HCl Hydrogen chloride 1.272 2.515 -1.243
HCl Hydrogen chloride 1.272 2.515 -1.243
CHF2Cl difluorochloromethane 3.213 4.440 -1.226
CH3CONH2 Acetamide 4.448 5.670 -1.222
CH3COOH Acetic acid 3.938 5.149 -1.211
C3H6 Cyclopropane 4.438 5.640 -1.202
C2H4 Ethylene 2.990 4.188 -1.198
C2H4 Ethylene 2.990 4.188 -1.198
CH3COCH3 Acetone 5.072 6.270 -1.198
N2H4 Hydrazine 2.269 3.460 -1.191
C3H6O3 1,3,5-Trioxane 5.832 7.020 -1.187
CHONH2 formamide 2.904 4.080 -1.176
CHONH2 formamide 2.904 4.080 -1.176
C2N2 Cyanogen 3.843 5.015 -1.171
C2N2 Cyanogen 3.843 5.015 -1.171
CH3OCH3 Dimethyl ether 3.990 5.160 -1.170
PH3 Phosphine 3.076 4.237 -1.160
PH3 Phosphine 3.076 4.237 -1.160
CH3CH2OH Ethanol 3.959 5.112 -1.153
O3 Ozone 1.930 3.079 -1.149
C3H7OH 1-Propanol 5.524 6.670 -1.146
CH3CHOHCH3 Isopropyl alcohol 5.526 6.670 -1.143
CH2CCH2 allene 4.548 5.690 -1.142
CHONH2 formamide 2.955 4.080 -1.125
CH3NO2 Methane, nitro- 3.703 4.800 -1.097
B Boron atom 1.933 3.030 -1.097
CH3OCHO methyl formate 3.968 5.050 -1.082
Ar Argon atom 0.608 1.664 -1.057
SO2 Sulfur dioxide 2.841 3.882 -1.041
C2H4O Ethylene oxide 3.408 4.431 -1.023
SF6 Sulfur Hexafluoride 3.478 4.490 -1.012
CH3CF3 Ethane, 1,1,1-trifluoro- 3.447 4.400 -0.953
NO2 Nitrogen dioxide 1.970 2.910 -0.940
NO2 Nitrogen dioxide 1.970 2.910 -0.940
N(CH3)3 Trimethylamine 6.141 7.076 -0.934
CH3NHCH3 Dimethylamine 4.514 5.447 -0.933
C2H6 Ethane 3.317 4.226 -0.909
CH3OH Methyl alcohol 2.304 3.210 -0.906
HCOOH Formic acid 2.417 3.319 -0.903
CH3NH2 methyl amine 2.866 3.754 -0.887
CH3NH2 methyl amine 2.866 3.754 -0.887
GeF4 Germanium tetrafluoride 3.166 4.050 -0.884
N2O Nitrous oxide 2.118 2.998 -0.879
N2O Nitrous oxide 2.118 2.998 -0.879
C3H8 Propane 5.043 5.921 -0.878
NF3 Nitrogen trifluoride 1.953 2.810 -0.857
CH3OH Methyl alcohol 2.360 3.210 -0.849
NH3 Ammonia 1.256 2.103 -0.847
NH3 Ammonia 1.256 2.103 -0.847
CH3CN Acetonitrile 3.435 4.280 -0.844
HCN Hydrogen cyanide 1.755 2.593 -0.838
HCN Hydrogen cyanide 1.755 2.593 -0.838
SiF4 Silicon tetrafluoride 2.486 3.319 -0.833
CF4 Carbon tetrafluoride 1.998 2.824 -0.827
CHF3 Methane, trifluoro- 1.983 2.801 -0.817
H2CO Formaldehyde 1.957 2.770 -0.812
C Carbon atom 0.959 1.760 -0.801
CH2F2 Methane, difluoro- 1.962 2.761 -0.799
C2H6 Ethane 3.464 4.226 -0.763
C5H8 Spiropentane 7.307 8.049 -0.742
BF3 Borane, trifluoro- 1.680 2.420 -0.740
C3H2N2 Malononitrile 5.052 5.790 -0.737
CH3CHO Acetaldehyde 3.555 4.278 -0.723
H2O Water 0.781 1.501 -0.720
PF5 Phosphorus pentafluoride 2.932 3.650 -0.718
CO2 Carbon dioxide 1.842 2.507 -0.665
CO2 Carbon dioxide 1.842 2.507 -0.665
CH3F Methyl fluoride 1.884 2.540 -0.656
H Hydrogen atom 0.039 0.667 -0.628
H Hydrogen atom 0.039 0.667 -0.628
CH4 Methane 1.828 2.448 -0.620
CH3F Methyl fluoride 1.931 2.540 -0.609
O2 Oxygen diatomic 0.961 1.562 -0.601
C5H12 Butane, 2-methyl- 8.172 8.770 -0.598
FCN Cyanogen fluoride 1.953 2.550 -0.597
NO Nitric oxide 1.122 1.698 -0.576
NO Nitric oxide 1.122 1.698 -0.576
CH4 Methane 1.879 2.448 -0.569
CO Carbon monoxide 1.409 1.953 -0.545
CO Carbon monoxide 1.409 1.953 -0.545
O2 Oxygen diatomic 1.027 1.562 -0.535
O2 Oxygen diatomic 1.027 1.562 -0.535
N Nitrogen atom 0.581 1.100 -0.519
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.262 1.710 -0.448
N2 Nitrogen diatomic 1.265 1.710 -0.446
N2 Nitrogen diatomic 1.265 1.710 -0.446
Be Beryllium atom 5.157 5.600 -0.443
Be Beryllium atom 5.157 5.600 -0.443
HD Deuterium hydride 0.373 0.791 -0.417
H2 Hydrogen diatomic 0.373 0.787 -0.414
H2 Hydrogen diatomic 0.373 0.787 -0.414
D2 Deuterium diatomic 0.373 0.783 -0.410
F2 Fluorine diatomic 0.776 1.160 -0.384
F2 Fluorine diatomic 0.776 1.160 -0.384
HF Hydrogen fluoride 0.424 0.800 -0.376
HF Hydrogen fluoride 0.424 0.800 -0.376
CO Carbon monoxide 1.579 1.953 -0.374
F Fluorine atom 0.248 0.557 -0.309
F Fluorine atom 0.248 0.557 -0.309
He Helium atom 0.057 0.208 -0.151
C10H8 Azulene 15.892 15.520 0.372
MgO magnesium oxide 7.224 1.750 5.474
CaO Calcium monoxide 12.393 2.841 9.552