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

Comparison of polarizabilities for PBEPBE/6-31G*

species name calculated experimental difference
HCCCl Chloroacetylene 3.801    
NaLi lithium sodium 32.307 39.999 -7.692
CH3CHClCH2CH3 Butane, 2-chloro- 8.078 12.499 -4.421
C16H10 Pyrene 26.101 29.720 -3.619
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.122 11.301 -3.178
TiCl4 Titanium tetrachloride 11.899 15.001 -3.101
C14H10 Anthracene 23.691 26.700 -3.009
CSe2 Carbon diselenide 8.350 11.269 -2.919
PBr3 Phosphorus tribromide 11.472 14.380 -2.908
(CH3)3CC(CH3)3 tetramethylbutane 12.883 15.610 -2.727
PCl3 Phosphorus trichloride 7.985 10.634 -2.648
CHBr3 bromoform 9.197 11.840 -2.643
C5H12O 1-Pentanol 8.940 11.581 -2.640
CH2CHCHCH2 1,3-Butadiene 6.257 8.881 -2.623
CH2ClCHCl2 1,1,2-trichloroethane 7.742 10.260 -2.519
BCl3 Borane, trichloro- 6.182 8.700 -2.518
AsCl3 Arsenous trichloride 8.870 11.370 -2.501
CS2 Carbon disulfide 6.259 8.749 -2.489
SiCl4 Silane, tetrachloro- 8.789 11.269 -2.480
GeCl4 Germanium Tetrachloride 10.051 12.490 -2.440
C10H8 naphthalene 15.071 17.400 -2.329
CCl4 Carbon tetrachloride 7.706 10.002 -2.297
CH3CCl3 Ethane, 1,1,1-trichloro- 7.831 10.120 -2.288
C9H20 Nonane 15.120 17.370 -2.250
CCl3CHO trichloroacetaldehyde 8.270 10.500 -2.231
CH2Cl2 Methylene chloride 4.468 6.659 -2.192
CH2CHCHCH2 1,3-Butadiene 6.696 8.881 -2.185
C5H11Cl Pentane, 1-chloro- 9.830 12.000 -2.170
C6H15N triethylamine 11.241 13.380 -2.139
C6H5OCH3 Anisole 10.978 13.100 -2.122
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.959 8.030 -2.071
CHCl3 Chloroform 6.068 8.129 -2.061
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.364 8.401 -2.036
CHClCCl2 Trichloroethylene 7.732 9.751 -2.019
C6H5CHO benzaldehyde 10.791 12.800 -2.010
C6H5CHCH2 Styrene 12.413 14.409 -1.997
CFCl3 Trichloromonofluoromethane 6.262 8.249 -1.987
C5H12 Propane, 2,2-dimethyl- 8.257 10.240 -1.982
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.181 8.150 -1.969
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.053 8.000 -1.947
CH3CHCl2 Ethane, 1,1-dichloro- 6.239 8.161 -1.921
Cl2 Chlorine diatomic 2.701 4.610 -1.909
Cl2 Chlorine diatomic 2.701 4.610 -1.909
CHFCl2 fluorodichloromethane 4.702 6.611 -1.909
C6H5OH phenol 9.056 10.909 -1.854
CH3CH2Cl Ethyl chloride 4.756 6.590 -1.834
C6H5Cl chlorobenzene 10.033 11.861 -1.828
C5H5N Pyridine 7.666 9.493 -1.827
C8H18 Octane 13.417 15.239 -1.822
CH2CCl2 Ethene, 1,1-dichloro- 6.014 7.830 -1.816
C6H4Cl2 1,3-dichlorobenzene 11.917 13.729 -1.812
CH3SCH3 Dimethyl sulfide 5.743 7.550 -1.808
C6H12 hex-1-ene 9.851 11.650 -1.800
CCl2O Phosgene 4.998 6.790 -1.792
C6H5NH2 aniline 9.795 11.581 -1.785
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.099 9.879 -1.781
Si2H6 disilane 7.640 9.410 -1.769
C2H4S Thiirane 5.144 6.910 -1.766
C4H5N Pyrrole 6.186 7.940 -1.754
CH3CH2SH ethanethiol 5.655 7.380 -1.724
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.280 8.000 -1.720
Br2 Bromine diatomic 4.728 6.431 -1.703
C6H10 1-Hexyne 9.198 10.900 -1.702
C6H6 Benzene 8.259 9.959 -1.701
C6H5CH3 toluene 10.174 11.861 -1.687
CH3CH2SH ethanethiol 5.708 7.380 -1.672
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.828 6.499 -1.671
C2H6O2S Dimethyl sulfone 6.748 8.401 -1.653
C7H16 heptane 11.723 13.371 -1.648
H2Se Hydrogen selenide 3.124 4.770 -1.646
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.859 6.499 -1.640
CH3Br methyl bromide 3.984 5.610 -1.626
C5H10 2-Pentene, (E)- 8.227 9.839 -1.612
CH2CHCH2CH2CH3 1-pentene 8.040 9.650 -1.610
C6H4O2 parabenzoquinone 9.627 11.229 -1.602
C4H4O Furan 5.628 7.230 -1.602
CH2ClCH2OH 2-Chloroethanol 5.291 6.880 -1.589
C6H14 Hexane 10.040 11.630 -1.589
CH3CH(NH2)CH3 2-Propanamine 6.183 7.769 -1.587
C6H10O cyclohexanone 9.474 11.061 -1.586
BrCN Cyanogen bromide 4.238 5.824 -1.586
C5H12O Propane, 1-ethoxy- 9.102 10.680 -1.577
C2H8N2 Ethylenediamine 5.625 7.200 -1.576
C3H7OC3H7 di-n-propyl ether 10.648 12.219 -1.571
CF2Cl2 difluorodichloromethane 4.803 6.370 -1.568
C5H10O 3-Pentanone 8.391 9.930 -1.539
NH2CH2CH2CH3 1-Propanamine 6.176 7.700 -1.523
C3H8O2 Methane, dimethoxy- 6.188 7.700 -1.511
C5H12 Pentane 8.369 9.879 -1.510
C5H10 Cyclopentane 7.660 9.170 -1.509
CH2CHCH2CH2CH3 1-pentene 8.149 9.650 -1.500
C4H10O Methyl propyl ether 7.362 8.860 -1.498
C5H11N Piperidine 8.846 10.320 -1.473
CH3SOCH3 Dimethyl sulfoxide 6.509 7.969 -1.460
C3H7OC3H7 di-n-propyl ether 10.761 12.219 -1.458
C5H8O Cyclopentanone 7.793 9.250 -1.457
CH3CCH propyne 4.096 5.550 -1.454
C4H4S Thiophene 7.564 9.010 -1.446
H2S Hydrogen sulfide 2.194 3.631 -1.437
H2S Hydrogen sulfide 2.194 3.631 -1.437
H2S Hydrogen sulfide 2.194 3.631 -1.436
C5H11N Piperidine 8.899 10.320 -1.421
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.467 7.880 -1.413
CH3Cl Methyl chloride 3.019 4.416 -1.396
CH2CHCH2CH3 1-Butene 6.456 7.830 -1.374
HBr hydrogen bromide 2.244 3.616 -1.372
OCS Carbonyl sulfide 3.725 5.090 -1.365
C6H5NO2 Nitrobenzene 10.897 12.259 -1.363
CH3CH2CH2CH3 Butane 6.665 8.020 -1.355
C4H2 Diacetylene 5.466 6.811 -1.344
C4H2 Diacetylene 5.466 6.811 -1.344
CHOCH2CH2CH3 Butanal 6.850 8.180 -1.329
C4H10O 2-Butanol, (.+/-.)- 7.243 8.570 -1.326
CH3CH(CH3)CH3 Isobutane 6.687 8.009 -1.322
CH3CH(CH3)CH3 Isobutane 6.687 8.009 -1.322
C3H8O2 Methane, dimethoxy- 6.380 7.700 -1.319
C4H6O2 2,3-Butanedione 6.890 8.201 -1.310
CHOCHCHCH3 2-Butenal 7.194 8.500 -1.306
SiH4 Silane 3.473 4.777 -1.305
SiH4 Silane 3.473 4.777 -1.305
CH3CCCH3 2-Butyne 6.178 7.480 -1.303
CH3CH2CH2CH3 Butane 6.720 8.020 -1.300
CH2CO Ketene 3.101 4.400 -1.299
C2H2 Acetylene 2.189 3.487 -1.298
CH3CH2COOH Propanoic Acid 5.662 6.960 -1.298
C2H5SC2H5 Diethyl sulfide 9.253 10.549 -1.297
CH3CH2NH2 Ethylamine 4.577 5.870 -1.293
C4H10O 1-Butanol 7.281 8.570 -1.289
CF3Br Bromotrifluoromethane 4.368 5.650 -1.282
CH2FCl fluorochloromethane 3.227 4.509 -1.282
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.767 8.049 -1.282
PF3 Phosphorus trifluoride 3.132 4.414 -1.282
C3H7NO dimethylformamide 6.530 7.809 -1.280
C3H7NO dimethylformamide 6.530 7.809 -1.280
C4H10O Ethoxy ethane 7.453 8.730 -1.276
C4H4O2 2-Oxetanone, 4-methylene- 6.734 8.000 -1.267
CH2CHCHO Acrolein 5.121 6.379 -1.259
CF3Cl Methane, chlorotrifluoro- 3.398 4.650 -1.252
HCl Hydrogen chloride 1.271 2.515 -1.243
HCl Hydrogen chloride 1.271 2.515 -1.243
CH3CHCHCH3 2-Butene, (E)- 6.647 7.880 -1.234
C5H9N Propanenitrile, 2,2-dimethyl- 8.364 9.591 -1.226
C3H8O3 1,2,3-Propanetriol 6.634 7.860 -1.226
CH2CHCH3 Propene 4.768 5.990 -1.222
C4H8O Furan, tetrahydro- 6.673 7.880 -1.208
C2H4 Ethylene 2.993 4.188 -1.194
C2H4 Ethylene 2.993 4.188 -1.194
C4H8O2 Ethyl acetate 7.443 8.620 -1.177
C2H6O2 1,2-Ethanediol 4.535 5.710 -1.175
C3H6 Cyclopropane 4.476 5.640 -1.164
C12H10 biphenyl 18.493 19.640 -1.147
CH3CH2CHO Propanal 5.208 6.350 -1.142
C3H5Cl 1-Propene, 3-chloro- 6.267 7.400 -1.134
PH3 Phosphine 3.107 4.237 -1.130
PH3 Phosphine 3.107 4.237 -1.130
N2H4 Hydrazine 2.331 3.460 -1.129
O3 Ozone 1.956 3.079 -1.124
C4H8O2 1,4-Dioxane 7.340 8.430 -1.090
CH2CCH2 allene 4.602 5.690 -1.088
CHF2Cl difluorochloromethane 3.357 4.440 -1.083
CH3OCH3 Dimethyl ether 4.081 5.160 -1.079
CH3COOCH3 methyl acetate 5.735 6.811 -1.076
HCOOC2H5 Ethyl formate 5.809 6.880 -1.071
CH3CH2OH Ethanol 4.045 5.112 -1.068
CH3COCH3 Acetone 5.203 6.270 -1.066
CH3COOH Acetic acid 4.085 5.149 -1.065
C4H5N (E)-2-Butenenitrile 7.136 8.201 -1.065
C3H7ONO Propyl nitrite 7.437 8.500 -1.063
CH3CONH2 Acetamide 4.613 5.670 -1.057
C3H7OH 1-Propanol 5.639 6.670 -1.031
C2N2 Cyanogen 3.996 5.015 -1.018
C2N2 Cyanogen 3.996 5.015 -1.018
CH3CHOHCH3 Isopropyl alcohol 5.652 6.670 -1.018
CH3NO2 Methane, nitro- 3.806 4.800 -0.994
CHONH2 formamide 3.088 4.080 -0.992
CHONH2 formamide 3.088 4.080 -0.992
CHONH2 formamide 3.088 4.080 -0.991
CHONH2 formamide 3.088 4.080 -0.991
C3H7ONO Propyl nitrite 7.518 8.500 -0.982
C3H6O3 1,3,5-Trioxane 6.063 7.020 -0.956
C2H4O Ethylene oxide 3.480 4.431 -0.950
CH3OCHO methyl formate 4.109 5.050 -0.941
SO2 Sulfur dioxide 2.962 3.882 -0.920
NO2 Nitrogen dioxide 2.004 2.910 -0.906
NO2 Nitrogen dioxide 2.004 2.910 -0.906
NO2 Nitrogen dioxide 2.004 2.910 -0.906
SeF6 Selenium hexafluoride 4.418 5.320 -0.901
CH3NHCH3 Dimethylamine 4.605 5.447 -0.842
CH3NH2 methyl amine 2.913 3.754 -0.840
CH3NH2 methyl amine 2.913 3.754 -0.840
C3H8 Propane 5.088 5.921 -0.833
NH3 Ammonia 1.271 2.103 -0.832
NH3 Ammonia 1.271 2.103 -0.832
C2H6 Ethane 3.399 4.226 -0.828
N2O Nitrous oxide 2.171 2.998 -0.827
N2O Nitrous oxide 2.171 2.998 -0.827
CH3CF3 Ethane, 1,1,1-trifluoro- 3.576 4.400 -0.823
HCN Hydrogen cyanide 1.784 2.593 -0.809
HCN Hydrogen cyanide 1.784 2.593 -0.809
CH3OH Methyl alcohol 2.407 3.210 -0.803
CH3OH Methyl alcohol 2.407 3.210 -0.802
N(CH3)3 Trimethylamine 6.277 7.076 -0.799
HCOOH Formic acid 2.529 3.319 -0.790
CH3CN Acetonitrile 3.511 4.280 -0.768
H2CO Formaldehyde 2.008 2.770 -0.761
C2H6 Ethane 3.474 4.226 -0.752
CH2F2 Methane, difluoro- 2.033 2.761 -0.727
CHF3 Methane, trifluoro- 2.084 2.801 -0.717
NF3 Nitrogen trifluoride 2.095 2.810 -0.714
CF4 Carbon tetrafluoride 2.116 2.824 -0.709
SF6 Sulfur Hexafluoride 3.784 4.490 -0.706
H2O Water 0.796 1.501 -0.705
BF3 Borane, trifluoro- 1.795 2.420 -0.625
CH3CHO Acetaldehyde 3.655 4.278 -0.623
C5H8 Spiropentane 7.437 8.049 -0.613
SiF4 Silicon tetrafluoride 2.720 3.319 -0.599
CO2 Carbon dioxide 1.908 2.507 -0.599
CO2 Carbon dioxide 1.908 2.507 -0.599
CH4 Methane 1.866 2.448 -0.582
CH4 Methane 1.866 2.448 -0.582
CH3F Methyl fluoride 1.962 2.540 -0.578
CH3F Methyl fluoride 1.962 2.540 -0.578
GeF4 Germanium tetrafluoride 3.479 4.050 -0.571
C3H2N2 Malononitrile 5.224 5.790 -0.566
NO Nitric oxide 1.142 1.698 -0.556
NO Nitric oxide 1.142 1.698 -0.556
O2 Oxygen diatomic 1.034 1.562 -0.528
O2 Oxygen diatomic 1.034 1.562 -0.528
FCN Cyanogen fluoride 2.030 2.550 -0.520
FCN Cyanogen fluoride 2.030 2.550 -0.520
CO Carbon monoxide 1.442 1.953 -0.511
CO Carbon monoxide 1.442 1.953 -0.511
C5H12 Butane, 2-methyl- 8.287 8.770 -0.483
PF5 Phosphorus pentafluoride 3.190 3.650 -0.460
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
F2 Fluorine diatomic 0.778 1.160 -0.382
F2 Fluorine diatomic 0.778 1.160 -0.382
HF Hydrogen fluoride 0.434 0.800 -0.367
HF Hydrogen fluoride 0.434 0.800 -0.367
CO Carbon monoxide 1.647 1.953 -0.306
C10H8 Azulene 16.379 15.520 0.859
MgO magnesium oxide 6.957 1.750 5.207
CaO Calcium monoxide 11.730 2.841 8.889