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

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

species name calculated experimental difference
HCCCl Chloroacetylene 3.768    
TiCl4 Titanium tetrachloride 9.625 15.001 -5.376
C16H10 Pyrene 24.780 29.720 -4.940
CH3CHClCH2CH3 Butane, 2-chloro- 8.053 12.499 -4.447
PBr3 Phosphorus tribromide 10.212 14.380 -4.168
NaLi lithium sodium 36.289 39.999 -3.710
CHBr3 bromoform 8.190 11.840 -3.650
PCl3 Phosphorus trichloride 7.192 10.634 -3.442
GeCl4 Germanium Tetrachloride 9.103 12.490 -3.388
SiCl4 Silane, tetrachloro- 7.947 11.269 -3.323
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.055 11.301 -3.245
AsCl3 Arsenous trichloride 8.244 11.370 -3.126
CCl3CHO trichloroacetaldehyde 7.463 10.500 -3.037
BCl3 Borane, trichloro- 5.739 8.700 -2.961
CCl4 Carbon tetrachloride 7.053 10.002 -2.949
CH2ClCHCl2 1,1,2-trichloroethane 7.371 10.260 -2.889
C5H12O 1-Pentanol 8.748 11.581 -2.833
(CH3)3CC(CH3)3 tetramethylbutane 12.885 15.610 -2.725
CFCl3 Trichloromonofluoromethane 5.591 8.249 -2.658
C10H8 naphthalene 14.752 17.400 -2.647
CH3CCl3 Ethane, 1,1,1-trichloro- 7.496 10.120 -2.623
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.812 8.401 -2.588
CS2 Carbon disulfide 6.220 8.749 -2.529
CHCl3 Chloroform 5.624 8.129 -2.506
C6H5OCH3 Anisole 10.636 13.100 -2.463
C6H5CHO benzaldehyde 10.339 12.800 -2.461
CHClCCl2 Trichloroethylene 7.307 9.751 -2.443
CH2CHCHCH2 1,3-Butadiene 6.444 8.881 -2.436
C9H20 Nonane 14.944 17.370 -2.426
CSe2 Carbon diselenide 8.852 11.269 -2.417
CH2Cl2 Methylene chloride 4.259 6.659 -2.400
CHFCl2 fluorodichloromethane 4.229 6.611 -2.381
CCl2O Phosgene 4.424 6.790 -2.366
C6H15N triethylamine 11.017 13.380 -2.362
C5H11Cl Pentane, 1-chloro- 9.699 12.000 -2.301
HI Hydrogen iodide 3.175 5.453 -2.278
C2H6O2S Dimethyl sulfone 6.149 8.401 -2.252
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.789 8.030 -2.241
C6H4Cl2 1,3-dichlorobenzene 11.489 13.729 -2.240
C6H5CHCH2 Styrene 12.180 14.409 -2.230
CF2Cl2 difluorodichloromethane 4.166 6.370 -2.204
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.972 8.150 -2.178
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.918 8.000 -2.082
CH3CHCl2 Ethane, 1,1-dichloro- 6.079 8.161 -2.081
CF3Br Bromotrifluoromethane 3.602 5.650 -2.048
BrCN Cyanogen bromide 3.777 5.824 -2.047
C6H5OH phenol 8.901 10.909 -2.008
C6H4O2 parabenzoquinone 9.254 11.229 -1.975
Cl2 Chlorine diatomic 2.642 4.610 -1.968
Cl2 Chlorine diatomic 2.642 4.610 -1.968
CH2CCl2 Ethene, 1,1-dichloro- 5.867 7.830 -1.963
C6H5NH2 aniline 9.618 11.581 -1.962
C6H5Cl chlorobenzene 9.916 11.861 -1.945
C6H5NO2 Nitrobenzene 10.316 12.259 -1.943
C8H18 Octane 13.299 15.239 -1.941
C3H8O2 Methane, dimethoxy- 5.770 7.700 -1.930
CH2CHCHCH2 1,3-Butadiene 6.963 8.881 -1.917
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.093 8.000 -1.908
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.595 6.499 -1.904
C12H10 biphenyl 17.737 19.640 -1.903
C6H5F Fluorobenzene 8.315 10.200 -1.885
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.617 6.499 -1.883
C5H12 Propane, 2,2-dimethyl- 8.358 10.240 -1.882
SeF6 Selenium hexafluoride 3.446 5.320 -1.873
PF3 Phosphorus trifluoride 2.563 4.414 -1.851
C5H12O Propane, 1-ethoxy- 8.846 10.680 -1.833
C3H7OC3H7 di-n-propyl ether 10.386 12.219 -1.833
CH3CH2Cl Ethyl chloride 4.759 6.590 -1.831
CH3Br methyl bromide 3.790 5.610 -1.820
CF3Cl Methane, chlorotrifluoro- 2.834 4.650 -1.816
C5H5N Pyridine 7.689 9.493 -1.805
Si2H6 disilane 7.614 9.410 -1.796
CH3SCH3 Dimethyl sulfide 5.759 7.550 -1.791
C6H10 1-Hexyne 9.119 10.900 -1.782
C5H10O 3-Pentanone 8.150 9.930 -1.780
CH3SOCH3 Dimethyl sulfoxide 6.193 7.969 -1.776
C3H8O2 Methane, dimethoxy- 5.926 7.700 -1.773
C3H7NO dimethylformamide 6.044 7.809 -1.765
C3H7NO dimethylformamide 6.044 7.809 -1.765
CH2ClCH2OH 2-Chloroethanol 5.116 6.880 -1.764
C3H7OC3H7 di-n-propyl ether 10.470 12.219 -1.749
C2H8N2 Ethylenediamine 5.457 7.200 -1.743
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.138 9.879 -1.742
SF6 Sulfur Hexafluoride 2.748 4.490 -1.742
C6H12 hex-1-ene 9.909 11.650 -1.741
C5H10O 2-Pentanone 8.198 9.930 -1.731
C7H16 heptane 11.659 13.371 -1.711
C4H10O Methyl propyl ether 7.157 8.860 -1.703
C3H8O3 1,2,3-Propanetriol 6.159 7.860 -1.701
C2H4S Thiirane 5.210 6.910 -1.700
C4H6O2 2,3-Butanedione 6.511 8.201 -1.690
C6H5CH3 toluene 10.181 11.861 -1.680
C5H11N Piperidine 8.642 10.320 -1.678
C5H8O Cyclopentanone 7.575 9.250 -1.675
C3H7ONO Propyl nitrite 6.848 8.500 -1.652
C4H8O2 Ethyl acetate 6.979 8.620 -1.641
CH3CH2SH ethanethiol 5.747 7.380 -1.633
CH3CH2COOH Propanoic Acid 5.329 6.960 -1.631
C5H11N Piperidine 8.695 10.320 -1.624
C4H5N Pyrrole 6.316 7.940 -1.623
CH3CH(NH2)CH3 2-Propanamine 6.147 7.769 -1.622
OCS Carbonyl sulfide 3.471 5.090 -1.619
H2Se Hydrogen selenide 3.155 4.770 -1.615
C3H7ONO Propyl nitrite 6.887 8.500 -1.613
CHOCHCHCH3 2-Butenal 6.891 8.500 -1.609
C6H14 Hexane 10.026 11.630 -1.603
C4H8O2 1,4-Dioxane 6.830 8.430 -1.600
CH3COCH2CH3 2-Butanone 6.592 8.190 -1.599
C4H4O2 2-Oxetanone, 4-methylene- 6.407 8.000 -1.593
C5H10 2-Pentene, (E)- 8.255 9.839 -1.584
C4H4O Furan 5.649 7.230 -1.581
NH2CH2CH2CH3 1-Propanamine 6.123 7.700 -1.576
CH3CH2SH ethanethiol 5.805 7.380 -1.575
GeF4 Germanium tetrafluoride 2.480 4.050 -1.570
CH2FCl fluorochloromethane 2.956 4.509 -1.553
C6H6 Benzene 8.415 9.959 -1.544
CH3CCCH3 2-Butyne 5.941 7.480 -1.539
CHF2Cl difluorochloromethane 2.903 4.440 -1.536
CHOCH2CH2CH3 Butanal 6.647 8.180 -1.533
C3H6O3 1,3,5-Trioxane 5.500 7.020 -1.519
C4H10O Ethoxy ethane 7.230 8.730 -1.499
C6H5CN phenyl cyanide 10.499 11.981 -1.482
CH3COOCH3 methyl acetate 5.329 6.811 -1.482
HCOOC2H5 Ethyl formate 5.403 6.880 -1.478
C5H12 Pentane 8.404 9.879 -1.476
Cl Chlorine atom 0.712 2.180 -1.468
Cl Chlorine atom 0.712 2.180 -1.468
C4H10O 2-Butanol, (.+/-.)- 7.107 8.570 -1.463
C4H4S Thiophene 7.547 9.010 -1.462
CH2CHCH2CH2CH3 1-pentene 8.192 9.650 -1.458
C5H10 Cyclopentane 7.714 9.170 -1.455
C4H10O 1-Butanol 7.135 8.570 -1.435
C2H6O2 1,2-Ethanediol 4.279 5.710 -1.431
C4H8O Furan, tetrahydro- 6.454 7.880 -1.426
C4H2 Diacetylene 5.400 6.811 -1.411
C4H2 Diacetylene 5.400 6.811 -1.411
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.640 8.049 -1.410
CH3CCH propyne 4.142 5.550 -1.408
CH3Cl Methyl chloride 3.009 4.416 -1.407
SiF4 Silicon tetrafluoride 1.931 3.319 -1.388
H2S Hydrogen sulfide 2.251 3.631 -1.379
H2S Hydrogen sulfide 2.251 3.631 -1.379
CH2CHCH2CH2CH3 1-pentene 8.271 9.650 -1.379
PF5 Phosphorus pentafluoride 2.276 3.650 -1.374
CH3COOH Acetic acid 3.777 5.149 -1.372
C5H9N Propanenitrile, 2,2-dimethyl- 8.224 9.591 -1.367
CH3CONH2 Acetamide 4.335 5.670 -1.335
C4H5N (E)-2-Butenenitrile 6.869 8.201 -1.332
CH3CH2NH2 Ethylamine 4.539 5.870 -1.331
C2H5SC2H5 Diethyl sulfide 9.241 10.549 -1.308
CH2CHCHO Acrolein 5.073 6.379 -1.306
CH3CH2CHO Propanal 5.051 6.350 -1.299
CH3OCHO methyl formate 3.756 5.050 -1.294
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.596 7.880 -1.285
C2N2 Cyanogen 3.732 5.015 -1.282
C2N2 Cyanogen 3.732 5.015 -1.282
CH3CH2CH2CH3 Butane 6.749 8.020 -1.271
CHONH2 formamide 2.818 4.080 -1.262
CHONH2 formamide 2.818 4.080 -1.262
CHONH2 formamide 2.818 4.080 -1.262
SO2 Sulfur dioxide 2.622 3.882 -1.260
CH2CO Ketene 3.149 4.400 -1.251
CH3OCH3 Dimethyl ether 3.913 5.160 -1.246
HCl Hydrogen chloride 1.282 2.515 -1.232
HCl Hydrogen chloride 1.282 2.515 -1.232
CH3CH(CH3)CH3 Isobutane 6.785 8.009 -1.225
CH3CH(CH3)CH3 Isobutane 6.785 8.009 -1.225
CH3CH2CH2CH3 Butane 6.796 8.020 -1.224
CH3COCH3 Acetone 5.047 6.270 -1.223
CH3NO2 Methane, nitro- 3.588 4.800 -1.212
CH3CF3 Ethane, 1,1,1-trifluoro- 3.193 4.400 -1.206
CH2CHCH2CH3 1-Butene 6.628 7.830 -1.202
NF3 Nitrogen trifluoride 1.611 2.810 -1.199
SiH4 Silane 3.599 4.777 -1.178
SiH4 Silane 3.599 4.777 -1.178
CH3CHCHCH3 2-Butene, (E)- 6.707 7.880 -1.173
CH3CH2OH Ethanol 3.947 5.112 -1.166
CF4 Carbon tetrafluoride 1.664 2.824 -1.160
N2H4 Hydrazine 2.305 3.460 -1.155
Ar Argon atom 0.513 1.664 -1.151
C3H7OH 1-Propanol 5.532 6.670 -1.138
CH3CHOHCH3 Isopropyl alcohol 5.549 6.670 -1.120
C3H5Cl 1-Propene, 3-chloro- 6.285 7.400 -1.115
CHF3 Methane, trifluoro- 1.700 2.801 -1.101
HCOOH Formic acid 2.249 3.319 -1.071
C2H2 Acetylene 2.420 3.487 -1.066
C2H4O Ethylene oxide 3.374 4.431 -1.057
O3 Ozone 2.025 3.079 -1.054
CH2CHCH3 Propene 4.958 5.990 -1.031
C3H6 Cyclopropane 4.615 5.640 -1.025
NO2 Nitrogen dioxide 1.893 2.910 -1.018
NO2 Nitrogen dioxide 1.893 2.910 -1.018
CH2F2 Methane, difluoro- 1.751 2.761 -1.010
N2O Nitrous oxide 2.000 2.998 -0.998
N2O Nitrous oxide 2.000 2.998 -0.998
BF3 Borane, trifluoro- 1.447 2.420 -0.973
N(CH3)3 Trimethylamine 6.131 7.076 -0.945
CH3NHCH3 Dimethylamine 4.511 5.447 -0.936
C2H4 Ethylene 3.266 4.188 -0.922
C2H4 Ethylene 3.266 4.188 -0.922
CH3OH Methyl alcohol 2.322 3.210 -0.888
CH3OH Methyl alcohol 2.322 3.210 -0.888
H2CO Formaldehyde 1.901 2.770 -0.869
H2CO Formaldehyde 1.901 2.770 -0.869
CH3NH2 methyl amine 2.895 3.754 -0.859
CH3NH2 methyl amine 2.895 3.754 -0.859
PH3 Phosphine 3.378 4.237 -0.858
PH3 Phosphine 3.378 4.237 -0.858
CH3CN Acetonitrile 3.430 4.280 -0.850
C3H2N2 Malononitrile 4.967 5.790 -0.822
CO2 Carbon dioxide 1.699 2.507 -0.808
CO2 Carbon dioxide 1.699 2.507 -0.808
NH3 Ammonia 1.318 2.103 -0.785
NH3 Ammonia 1.318 2.103 -0.785
CH2CCH2 allene 4.919 5.690 -0.771
HCN Hydrogen cyanide 1.825 2.593 -0.768
HCN Hydrogen cyanide 1.825 2.593 -0.768
CH3CHO Acetaldehyde 3.517 4.278 -0.761
C3H8 Propane 5.192 5.921 -0.730
H2O Water 0.797 1.501 -0.704
CH3F Methyl fluoride 1.838 2.540 -0.702
CH3F Methyl fluoride 1.838 2.540 -0.702
C2H6 Ethane 3.527 4.226 -0.699
O2 Oxygen diatomic 0.907 1.562 -0.655
C2H6 Ethane 3.584 4.226 -0.643
NO Nitric oxide 1.085 1.698 -0.613
NO Nitric oxide 1.085 1.698 -0.613
H Hydrogen atom 0.087 0.667 -0.580
H Hydrogen atom 0.087 0.667 -0.580
CO Carbon monoxide 1.385 1.953 -0.568
C Carbon atom 1.222 1.760 -0.538
C5H8 Spiropentane 7.514 8.049 -0.536
CO Carbon monoxide 1.429 1.953 -0.525
CO Carbon monoxide 1.429 1.953 -0.525
O2 Oxygen diatomic 1.052 1.562 -0.510
O2 Oxygen diatomic 1.052 1.562 -0.510
O Oxygen atom 0.295 0.802 -0.507
CH4 Methane 1.955 2.448 -0.493
CH4 Methane 1.955 2.448 -0.493
F2 Fluorine diatomic 0.678 1.160 -0.482
F2 Fluorine diatomic 0.678 1.160 -0.482
B Boron atom 2.557 3.030 -0.473
N2 Nitrogen diatomic 1.242 1.710 -0.468
N2 Nitrogen diatomic 1.242 1.710 -0.468
N2 Nitrogen diatomic 1.242 1.710 -0.468
N Nitrogen atom 0.667 1.100 -0.433
HF Hydrogen fluoride 0.374 0.800 -0.427
HF Hydrogen fluoride 0.374 0.800 -0.427
C5H12 Butane, 2-methyl- 8.343 8.770 -0.426
F Fluorine atom 0.150 0.557 -0.407
F Fluorine atom 0.150 0.557 -0.407
HD Deuterium hydride 0.432 0.791 -0.359
H2 Hydrogen diatomic 0.432 0.787 -0.356
H2 Hydrogen diatomic 0.432 0.787 -0.356
D2 Deuterium diatomic 0.432 0.783 -0.352
H2+ Hydrogen cation 0.323 0.469 -0.147
H2+ Hydrogen cation 0.323 0.469 -0.147
He Helium atom 0.094 0.208 -0.114
Li Lithium atom 25.138 24.330 0.808
Be Beryllium atom 6.570 5.600 0.970
Be Beryllium atom 6.570 5.600 0.970
C10H8 Azulene 16.562 15.520 1.042
CaO Calcium monoxide 4.427 2.841 1.587
Na Sodium atom 27.991 24.110 3.882
MgO magnesium oxide 10.222 1.750 8.471