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

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

species name calculated experimental difference
HCCCl Chloroacetylene 3.562    
C16H10 Pyrene 23.501 29.720 -6.219
C14H10 Anthracene 21.241 26.700 -5.459
NaLi lithium sodium 34.798 39.999 -5.201
CH3CHClCH2CH3 Butane, 2-chloro- 7.593 12.499 -4.906
TiCl4 Titanium tetrachloride 10.157 15.001 -4.843
PBr3 Phosphorus tribromide 10.462 14.380 -3.917
GeCl4 Germanium Tetrachloride 8.734 12.490 -3.756
SiCl4 Silane, tetrachloro- 7.564 11.269 -3.706
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.645 11.301 -3.656
PCl3 Phosphorus trichloride 7.041 10.634 -3.593
(CH3)3CC(CH3)3 tetramethylbutane 12.073 15.610 -3.537
C10H8 naphthalene 13.867 17.400 -3.533
C5H12O 1-Pentanol 8.287 11.581 -3.294
CHBr3 bromoform 8.568 11.840 -3.272
C9H20 Nonane 14.104 17.370 -3.266
AsCl3 Arsenous trichloride 8.107 11.370 -3.263
BCl3 Borane, trichloro- 5.438 8.700 -3.261
CCl3CHO trichloroacetaldehyde 7.252 10.500 -3.249
CH2ClCHCl2 1,1,2-trichloroethane 7.103 10.260 -3.157
C6H5OCH3 Anisole 10.015 13.100 -3.084
CCl4 Carbon tetrachloride 6.933 10.002 -3.069
C6H15N triethylamine 10.322 13.380 -3.057
C6H5CHCH2 Styrene 11.377 14.409 -3.032
C12H10 biphenyl 16.670 19.640 -2.971
CH3CCl3 Ethane, 1,1,1-trichloro- 7.166 10.120 -2.954
CH2CHCHCH2 1,3-Butadiene 5.967 8.881 -2.914
CSe2 Carbon diselenide 8.416 11.269 -2.854
C6H4Cl2 1,3-dichlorobenzene 10.910 13.729 -2.820
C5H11Cl Pentane, 1-chloro- 9.197 12.000 -2.803
C8H18 Octane 12.549 15.239 -2.691
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.732 8.401 -2.669
CFCl3 Trichloromonofluoromethane 5.607 8.249 -2.643
CHClCCl2 Trichloroethylene 7.116 9.751 -2.634
C6H5NH2 aniline 8.966 11.581 -2.614
CHCl3 Chloroform 5.538 8.129 -2.591
C6H5OH phenol 8.339 10.909 -2.571
Si2H6 disilane 6.849 9.410 -2.561
C6H5Cl chlorobenzene 9.339 11.861 -2.522
CS2 Carbon disulfide 6.258 8.749 -2.491
C2H6O2S Dimethyl sulfone 5.910 8.401 -2.490
CH2Cl2 Methylene chloride 4.205 6.659 -2.454
C5H12 Propane, 2,2-dimethyl- 7.796 10.240 -2.444
CH2CHCHCH2 1,3-Butadiene 6.455 8.881 -2.426
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.615 8.030 -2.415
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.768 8.150 -2.382
C3H7OC3H7 di-n-propyl ether 9.838 12.219 -2.382
C6H5F Fluorobenzene 7.820 10.200 -2.380
C7H16 heptane 10.997 13.371 -2.374
CHFCl2 fluorodichloromethane 4.251 6.611 -2.359
C6H12 hex-1-ene 9.293 11.650 -2.357
C6H4O2 parabenzoquinone 8.873 11.229 -2.357
C6H10 1-Hexyne 8.547 10.900 -2.353
CCl2O Phosgene 4.437 6.790 -2.352
CH3CHCl2 Ethane, 1,1-dichloro- 5.819 8.161 -2.341
C6H5CH3 toluene 9.538 11.861 -2.323
C3H7OC3H7 di-n-propyl ether 9.918 12.219 -2.301
C5H12O Propane, 1-ethoxy- 8.384 10.680 -2.296
C6H10O cyclohexanone 8.770 11.061 -2.290
C5H5N Pyridine 7.208 9.493 -2.285
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.717 8.000 -2.284
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.606 9.879 -2.273
CH2CCl2 Ethene, 1,1-dichloro- 5.640 7.830 -2.190
C6H14 Hexane 9.451 11.630 -2.178
C5H10O 3-Pentanone 7.762 9.930 -2.167
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.856 8.000 -2.144
C3H8O2 Methane, dimethoxy- 5.556 7.700 -2.144
C6H6 Benzene 7.832 9.959 -2.128
C5H11N Piperidine 8.202 10.320 -2.118
C4H5N Pyrrole 5.825 7.940 -2.114
CF2Cl2 difluorodichloromethane 4.267 6.370 -2.103
C2H8N2 Ethylenediamine 5.105 7.200 -2.095
CH3SOCH3 Dimethyl sulfoxide 5.898 7.969 -2.072
C5H11N Piperidine 8.248 10.320 -2.071
C5H10 2-Pentene, (E)- 7.773 9.839 -2.067
C4H10O Methyl propyl ether 6.797 8.860 -2.063
C6H5CN phenyl cyanide 9.924 11.981 -2.057
CH3CH2Cl Ethyl chloride 4.550 6.590 -2.039
CH3SCH3 Dimethyl sulfide 5.530 7.550 -2.020
CH3CH(NH2)CH3 2-Propanamine 5.752 7.769 -2.017
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.487 6.499 -2.012
C5H8O Cyclopentanone 7.244 9.250 -2.005
C3H7NO dimethylformamide 5.811 7.809 -1.998
C3H7NO dimethylformamide 5.811 7.809 -1.998
C3H8O2 Methane, dimethoxy- 5.706 7.700 -1.994
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.512 6.499 -1.988
CH2CHCH2CH2CH3 1-pentene 7.665 9.650 -1.984
C5H12 Pentane 7.916 9.879 -1.964
C3H8O3 1,2,3-Propanetriol 5.898 7.860 -1.962
C4H4O Furan 5.270 7.230 -1.960
CH2ClCH2OH 2-Chloroethanol 4.921 6.880 -1.960
NH2CH2CH2CH3 1-Propanamine 5.749 7.700 -1.951
C4H6O2 2,3-Butanedione 6.260 8.201 -1.940
CHOCHCHCH3 2-Butenal 6.563 8.500 -1.937
CH3CH2SH ethanethiol 5.444 7.380 -1.935
C4H8O2 Ethyl acetate 6.691 8.620 -1.928
CH3CH2SH ethanethiol 5.453 7.380 -1.927
CH3COCH2CH3 2-Butanone 6.277 8.190 -1.913
CH2CHCH2CH2CH3 1-pentene 7.742 9.650 -1.907
BrCN Cyanogen bromide 3.917 5.824 -1.907
C5H10 Cyclopentane 7.295 9.170 -1.875
C3H7ONO Propyl nitrite 6.628 8.500 -1.872
C4H10O Ethoxy ethane 6.859 8.730 -1.871
Cl2 Chlorine diatomic 2.741 4.610 -1.869
Cl2 Chlorine diatomic 2.741 4.610 -1.869
C2H4S Thiirane 5.041 6.910 -1.869
SeF6 Selenium hexafluoride 3.457 5.320 -1.863
C4H10O 2-Butanol, (.+/-.)- 6.709 8.570 -1.861
C4H4O2 2-Oxetanone, 4-methylene- 6.140 8.000 -1.861
C4H2 Diacetylene 4.954 6.811 -1.856
C4H2 Diacetylene 4.954 6.811 -1.856
CH3CH2COOH Propanoic Acid 5.105 6.960 -1.855
CHOCH2CH2CH3 Butanal 6.329 8.180 -1.851
CH3CCCH3 2-Butyne 5.632 7.480 -1.848
C4H4S Thiophene 7.166 9.010 -1.844
C4H8O2 1,4-Dioxane 6.588 8.430 -1.842
C3H7ONO Propyl nitrite 6.666 8.500 -1.834
C4H10O 1-Butanol 6.762 8.570 -1.808
C5H9N Propanenitrile, 2,2-dimethyl- 7.794 9.591 -1.797
C2H5SC2H5 Diethyl sulfide 8.760 10.549 -1.789
H2Se Hydrogen selenide 3.008 4.770 -1.762
CF3Br Bromotrifluoromethane 3.900 5.650 -1.750
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.320 8.049 -1.729
PF3 Phosphorus trifluoride 2.693 4.414 -1.722
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.178 7.880 -1.702
CH3CCH propyne 3.850 5.550 -1.700
C4H8O Furan, tetrahydro- 6.190 7.880 -1.690
CH3Br methyl bromide 3.933 5.610 -1.677
CF3Cl Methane, chlorotrifluoro- 2.974 4.650 -1.676
CH3COOCH3 methyl acetate 5.137 6.811 -1.673
C4H5N (E)-2-Butenenitrile 6.536 8.201 -1.664
CH3CH2CH2CH3 Butane 6.356 8.020 -1.664
C3H6O3 1,3,5-Trioxane 5.358 7.020 -1.662
Br2 Bromine diatomic 4.773 6.431 -1.658
CH3CH(CH3)CH3 Isobutane 6.355 8.009 -1.654
CH3CH(CH3)CH3 Isobutane 6.355 8.009 -1.654
CH2CHCH2CH3 1-Butene 6.188 7.830 -1.642
Li Lithium atom 22.694 24.330 -1.636
SiH4 Silane 3.143 4.777 -1.635
SiH4 Silane 3.143 4.777 -1.635
CH3CH2CH2CH3 Butane 6.394 8.020 -1.626
CH3CH2NH2 Ethylamine 4.258 5.870 -1.612
C2H6O2 1,2-Ethanediol 4.101 5.710 -1.609
CH2CHCHO Acrolein 4.798 6.379 -1.582
CH3CHCHCH3 2-Butene, (E)- 6.304 7.880 -1.576
CH3CONH2 Acetamide 4.103 5.670 -1.567
HCOOC2H5 Ethyl formate 5.315 6.880 -1.565
OCS Carbonyl sulfide 3.554 5.090 -1.536
CH3CH2CHO Propanal 4.820 6.350 -1.530
CH2FCl fluorochloromethane 2.983 4.509 -1.526
CH3COOH Acetic acid 3.637 5.149 -1.512
H2S Hydrogen sulfide 2.162 3.631 -1.468
H2S Hydrogen sulfide 2.162 3.631 -1.468
CH3COCH3 Acetone 4.806 6.270 -1.464
C3H5Cl 1-Propene, 3-chloro- 5.943 7.400 -1.457
GeF4 Germanium tetrafluoride 2.594 4.050 -1.456
CH3Cl Methyl chloride 2.961 4.416 -1.455
CHF2Cl difluorochloromethane 2.987 4.440 -1.453
CH3CHOHCH3 Isopropyl alcohol 5.219 6.670 -1.451
CH2CO Ketene 2.951 4.400 -1.449
HBr hydrogen bromide 2.173 3.616 -1.442
SF6 Sulfur Hexafluoride 3.053 4.490 -1.437
C3H7OH 1-Propanol 5.248 6.670 -1.422
CH3OCH3 Dimethyl ether 3.750 5.160 -1.410
CHONH2 formamide 2.677 4.080 -1.402
CHONH2 formamide 2.678 4.080 -1.402
CH3OCHO methyl formate 3.654 5.050 -1.397
C2N2 Cyanogen 3.623 5.015 -1.392
C2N2 Cyanogen 3.623 5.015 -1.392
CH2CHCH3 Propene 4.618 5.990 -1.371
Cl Chlorine atom 0.821 2.180 -1.359
CH3CH2OH Ethanol 3.756 5.112 -1.356
C2H2 Acetylene 2.152 3.487 -1.335
N2H4 Hydrazine 2.135 3.460 -1.325
N(CH3)3 Trimethylamine 5.777 7.076 -1.299
C3H6 Cyclopropane 4.347 5.640 -1.293
HCl Hydrogen chloride 1.251 2.515 -1.264
HCl Hydrogen chloride 1.251 2.515 -1.264
CH3NO2 Methane, nitro- 3.540 4.800 -1.260
SO2 Sulfur dioxide 2.652 3.882 -1.230
SiF4 Silicon tetrafluoride 2.101 3.319 -1.219
PH3 Phosphine 3.022 4.237 -1.215
PH3 Phosphine 3.022 4.237 -1.215
CH3CF3 Ethane, 1,1,1-trifluoro- 3.204 4.400 -1.195
C2H4 Ethylene 2.998 4.188 -1.190
C2H4 Ethylene 2.998 4.188 -1.190
CH3NHCH3 Dimethylamine 4.271 5.447 -1.176
C2H4O Ethylene oxide 3.265 4.431 -1.166
CH2CCH2 allene 4.554 5.690 -1.136
HCOOH Formic acid 2.185 3.319 -1.134
PF5 Phosphorus pentafluoride 2.516 3.650 -1.134
Ar Argon atom 0.595 1.664 -1.069
C3H8 Propane 4.884 5.921 -1.037
NF3 Nitrogen trifluoride 1.782 2.810 -1.027
CF4 Carbon tetrafluoride 1.797 2.824 -1.027
CH3NH2 methyl amine 2.730 3.754 -1.023
CH3NH2 methyl amine 2.730 3.754 -1.023
CHF3 Methane, trifluoro- 1.795 2.801 -1.005
C3H2N2 Malononitrile 4.787 5.790 -1.002
CH3CN Acetonitrile 3.284 4.280 -0.996
O3 Ozone 2.095 3.079 -0.984
N2O Nitrous oxide 2.016 2.998 -0.981
N2O Nitrous oxide 2.016 2.998 -0.981
CH3OH Methyl alcohol 2.232 3.210 -0.978
CH3OH Methyl alcohol 2.232 3.210 -0.978
C5H8 Spiropentane 7.079 8.049 -0.971
NO2 Nitrogen dioxide 1.940 2.910 -0.970
NO2 Nitrogen dioxide 1.940 2.910 -0.970
BF3 Borane, trifluoro- 1.452 2.420 -0.968
CH2F2 Methane, difluoro- 1.808 2.761 -0.952
C5H12 Butane, 2-methyl- 7.837 8.770 -0.933
NH3 Ammonia 1.180 2.103 -0.923
NH3 Ammonia 1.180 2.103 -0.923
CH3CHO Acetaldehyde 3.362 4.278 -0.917
H2CO Formaldehyde 1.859 2.770 -0.911
H2CO Formaldehyde 1.859 2.770 -0.911
C2H6 Ethane 3.325 4.226 -0.901
HCN Hydrogen cyanide 1.714 2.593 -0.879
HCN Hydrogen cyanide 1.714 2.593 -0.879
C2H6 Ethane 3.384 4.226 -0.842
CO2 Carbon dioxide 1.708 2.507 -0.799
CO2 Carbon dioxide 1.708 2.507 -0.799
B Boron atom 2.250 3.030 -0.780
H2O Water 0.721 1.501 -0.780
FCN Cyanogen fluoride 1.840 2.550 -0.710
CH3F Methyl fluoride 1.835 2.540 -0.705
CH3F Methyl fluoride 1.835 2.540 -0.705
C Carbon atom 1.120 1.760 -0.640
CO Carbon monoxide 1.315 1.953 -0.638
H Hydrogen atom 0.038 0.667 -0.629
H Hydrogen atom 0.038 0.667 -0.629
CO Carbon monoxide 1.358 1.953 -0.595
CO Carbon monoxide 1.358 1.953 -0.595
CH4 Methane 1.853 2.448 -0.595
CH4 Methane 1.853 2.448 -0.595
NO Nitric oxide 1.111 1.698 -0.587
NO Nitric oxide 1.111 1.698 -0.587
O2 Oxygen diatomic 0.982 1.562 -0.579
N2 Nitrogen diatomic 1.239 1.710 -0.471
N2 Nitrogen diatomic 1.239 1.710 -0.471
N2 Nitrogen diatomic 1.239 1.710 -0.471
O2 Oxygen diatomic 1.112 1.562 -0.450
O2 Oxygen diatomic 1.112 1.562 -0.450
O Oxygen atom 0.355 0.802 -0.447
N Nitrogen atom 0.662 1.100 -0.438
HD Deuterium hydride 0.368 0.791 -0.423
H2 Hydrogen diatomic 0.368 0.787 -0.420
H2 Hydrogen diatomic 0.368 0.787 -0.420
D2 Deuterium diatomic 0.368 0.783 -0.415
HF Hydrogen fluoride 0.397 0.800 -0.403
HF Hydrogen fluoride 0.397 0.800 -0.403
F2 Fluorine diatomic 0.809 1.160 -0.351
F2 Fluorine diatomic 0.809 1.160 -0.351
F Fluorine atom 0.245 0.557 -0.312
F Fluorine atom 0.245 0.557 -0.312
Ne Neon atom 0.180 0.381 -0.201
Ne Neon atom 0.180 0.381 -0.201
H2+ Hydrogen cation 0.303 0.469 -0.166
H2+ Hydrogen cation 0.303 0.469 -0.166
He Helium atom 0.057 0.208 -0.151
Be Beryllium atom 5.594 5.600 -0.006
Be Beryllium atom 5.595 5.600 -0.005
C10H8 Azulene 15.608 15.520 0.088
Na Sodium atom 27.615 24.110 3.505
MgO magnesium oxide 10.287 1.750 8.537
CaO Calcium monoxide 23.389 2.841 20.549