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

Comparison of polarizabilities for mPW1PW91/6-311G**

species name calculated experimental difference
HCCCl Chloroacetylene 3.944    
NaLi lithium sodium 34.195 39.999 -5.805
CH3CHClCH2CH3 Butane, 2-chloro- 8.477 12.499 -4.022
TiCl4 Titanium tetrachloride 11.133 15.001 -3.868
PBr3 Phosphorus tribromide 10.822 14.380 -3.557
CHBr3 bromoform 8.553 11.840 -3.287
C16H10 Pyrene 26.439 29.720 -3.281
PCl3 Phosphorus trichloride 7.762 10.634 -2.871
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.455 11.301 -2.845
AsCl3 Arsenous trichloride 8.726 11.370 -2.644
CS2 Carbon disulfide 6.195 8.749 -2.553
CSe2 Carbon diselenide 8.753 11.269 -2.517
SiCl4 Silane, tetrachloro- 8.769 11.269 -2.500
GeCl4 Germanium Tetrachloride 9.999 12.490 -2.491
CCl4 Carbon tetrachloride 7.526 10.002 -2.476
CH2ClCHCl2 1,1,2-trichloroethane 7.795 10.260 -2.466
CCl3CHO trichloroacetaldehyde 8.073 10.500 -2.428
BCl3 Borane, trichloro- 6.291 8.700 -2.409
C5H12O 1-Pentanol 9.291 11.581 -2.290
CH2CHCHCH2 1,3-Butadiene 6.624 8.881 -2.257
CFCl3 Trichloromonofluoromethane 5.998 8.249 -2.251
HI Hydrogen iodide 3.220 5.453 -2.233
CH2Cl2 Methylene chloride 4.445 6.659 -2.214
CHCl3 Chloroform 5.963 8.129 -2.167
CH3CCl3 Ethane, 1,1,1-trichloro- 7.954 10.120 -2.166
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.238 8.401 -2.162
Li Lithium atom 22.222 24.330 -2.108
CHFCl2 fluorodichloromethane 4.524 6.611 -2.087
CHClCCl2 Trichloroethylene 7.700 9.751 -2.050
Cl2 Chlorine diatomic 2.586 4.610 -2.024
Cl2 Chlorine diatomic 2.586 4.610 -2.024
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.022 8.030 -2.008
CCl2O Phosgene 4.800 6.790 -1.990
(CH3)3CC(CH3)3 tetramethylbutane 13.620 15.610 -1.989
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.239 8.150 -1.911
C10H8 naphthalene 15.530 17.400 -1.870
CF2Cl2 difluorodichloromethane 4.509 6.370 -1.862
BrCN Cyanogen bromide 3.990 5.824 -1.834
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.183 8.000 -1.817
C6H5OCH3 Anisole 11.284 13.100 -1.815
C6H5CHO benzaldehyde 10.985 12.800 -1.815
C5H11Cl Pentane, 1-chloro- 10.211 12.000 -1.789
CH3Br methyl bromide 3.832 5.610 -1.778
CH2CHCHCH2 1,3-Butadiene 7.111 8.881 -1.769
CH3CHCl2 Ethane, 1,1-dichloro- 6.399 8.161 -1.761
CF3Br Bromotrifluoromethane 3.905 5.650 -1.745
CH2CCl2 Ethene, 1,1-dichloro- 6.115 7.830 -1.715
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.859 6.499 -1.641
CH3CH2Cl Ethyl chloride 4.956 6.590 -1.634
C2H4S Thiirane 5.289 6.910 -1.621
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.388 8.000 -1.612
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.888 6.499 -1.611
C6H4Cl2 1,3-dichlorobenzene 12.125 13.729 -1.604
C2H6O2S Dimethyl sulfone 6.797 8.401 -1.604
C6H5CHCH2 Styrene 12.811 14.409 -1.599
CH3SCH3 Dimethyl sulfide 5.955 7.550 -1.595
C9H20 Nonane 15.795 17.370 -1.575
C6H15N triethylamine 11.819 13.380 -1.560
H2Se Hydrogen selenide 3.213 4.770 -1.557
PF3 Phosphorus trifluoride 2.862 4.414 -1.552
C6H5OH phenol 9.370 10.909 -1.540
CF3Cl Methane, chlorotrifluoro- 3.116 4.650 -1.534
C6H5F Fluorobenzene 8.679 10.200 -1.521
C6H5Cl chlorobenzene 10.358 11.861 -1.503
C5H5N Pyridine 7.991 9.493 -1.502
C6H4O2 parabenzoquinone 9.734 11.229 -1.496
OCS Carbonyl sulfide 3.602 5.090 -1.488
CH2ClCH2OH 2-Chloroethanol 5.406 6.880 -1.474
Cl Chlorine atom 0.721 2.180 -1.459
Cl Chlorine atom 0.721 2.180 -1.459
C3H8O2 Methane, dimethoxy- 6.271 7.700 -1.429
C5H12 Propane, 2,2-dimethyl- 8.817 10.240 -1.423
CH3CH2SH ethanethiol 5.960 7.380 -1.420
C6H5NH2 aniline 10.180 11.581 -1.400
CH2FCl fluorochloromethane 3.134 4.509 -1.376
C4H5N Pyrrole 6.577 7.940 -1.363
CH3Cl Methyl chloride 3.079 4.416 -1.337
CH3CH2SH ethanethiol 6.050 7.380 -1.329
C2H8N2 Ethylenediamine 5.871 7.200 -1.329
C4H4O Furan 5.906 7.230 -1.324
H2S Hydrogen sulfide 2.311 3.631 -1.319
H2S Hydrogen sulfide 2.311 3.631 -1.319
C6H5NO2 Nitrobenzene 10.948 12.259 -1.311
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.576 9.879 -1.303
C6H12 hex-1-ene 10.354 11.650 -1.296
CHF2Cl difluorochloromethane 3.156 4.440 -1.283
C6H10 1-Hexyne 9.626 10.900 -1.274
C6H6 Benzene 8.691 9.959 -1.269
CH3SOCH3 Dimethyl sulfoxide 6.702 7.969 -1.267
C5H10O 3-Pentanone 8.668 9.930 -1.262
C6H5CH3 toluene 10.616 11.861 -1.245
C5H8O Cyclopentanone 8.017 9.250 -1.232
CH3CH(NH2)CH3 2-Propanamine 6.539 7.769 -1.230
C5H12O Propane, 1-ethoxy- 9.453 10.680 -1.227
SF6 Sulfur Hexafluoride 3.274 4.490 -1.216
C4H10O Methyl propyl ether 7.644 8.860 -1.216
CH3CCH propyne 4.336 5.550 -1.214
O3 Ozone 1.866 3.079 -1.213
C5H10 2-Pentene, (E)- 8.628 9.839 -1.212
C4H6O2 2,3-Butanedione 6.991 8.201 -1.210
C3H7NO dimethylformamide 6.604 7.809 -1.206
C3H7NO dimethylformamide 6.604 7.809 -1.206
NH2CH2CH2CH3 1-Propanamine 6.499 7.700 -1.201
HCl Hydrogen chloride 1.316 2.515 -1.199
HCl Hydrogen chloride 1.316 2.515 -1.199
C8H18 Octane 14.043 15.239 -1.196
C5H10O 2-Pentanone 8.738 9.930 -1.192
C4H4O2 2-Oxetanone, 4-methylene- 6.809 8.000 -1.192
CH3CH2COOH Propanoic Acid 5.768 6.960 -1.192
C4H4S Thiophene 7.821 9.010 -1.189
Si2H6 disilane 8.239 9.410 -1.171
CH3COCH2CH3 2-Butanone 7.025 8.190 -1.165
CHOCHCHCH3 2-Butenal 7.339 8.500 -1.161
SeF6 Selenium hexafluoride 4.166 5.320 -1.154
C3H8O3 1,2,3-Propanetriol 6.707 7.860 -1.153
C3H7OC3H7 di-n-propyl ether 11.070 12.219 -1.149
C5H11N Piperidine 9.174 10.320 -1.146
Ar Argon atom 0.520 1.664 -1.144
CH3CCCH3 2-Butyne 6.338 7.480 -1.143
CH2CHCH2CH2CH3 1-pentene 8.508 9.650 -1.141
CH2CO Ketene 3.262 4.400 -1.137
C5H10 Cyclopentane 8.057 9.170 -1.113
CHOCH2CH2CH3 Butanal 7.076 8.180 -1.103
C3H7ONO Propyl nitrite 7.405 8.500 -1.095
C2H6O2 1,2-Ethanediol 4.617 5.710 -1.093
CH2CHCHO Acrolein 5.302 6.379 -1.077
C5H11N Piperidine 9.244 10.320 -1.075
C6H14 Hexane 10.558 11.630 -1.072
C4H8O2 Ethyl acetate 7.564 8.620 -1.056
SO2 Sulfur dioxide 2.832 3.882 -1.050
C5H12 Pentane 8.831 9.879 -1.048
C4H2 Diacetylene 5.763 6.811 -1.048
C4H2 Diacetylene 5.763 6.811 -1.048
CH2CHCH2CH2CH3 1-pentene 8.606 9.650 -1.044
C3H7OC3H7 di-n-propyl ether 11.175 12.219 -1.044
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.006 8.049 -1.043
CH3CH2NH2 Ethylamine 4.832 5.870 -1.038
C4H8O Furan, tetrahydro- 6.846 7.880 -1.034
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.847 7.880 -1.033
C2H2 Acetylene 2.456 3.487 -1.031
C2N2 Cyanogen 3.984 5.015 -1.031
C2N2 Cyanogen 3.984 5.015 -1.031
CH3COOH Acetic acid 4.127 5.149 -1.022
C3H7ONO Propyl nitrite 7.480 8.500 -1.020
C4H8O2 1,4-Dioxane 7.412 8.430 -1.019
CH3COOCH3 methyl acetate 5.794 6.811 -1.016
N2H4 Hydrazine 2.445 3.460 -1.015
HCOOC2H5 Ethyl formate 5.871 6.880 -1.009
NF3 Nitrogen trifluoride 1.806 2.810 -1.003
CH3NO2 Methane, nitro- 3.798 4.800 -1.002
C4H10O 2-Butanol, (.+/-.)- 7.575 8.570 -0.994
C4H10O 1-Butanol 7.576 8.570 -0.994
GeF4 Germanium tetrafluoride 3.056 4.050 -0.994
C4H10O Ethoxy ethane 7.740 8.730 -0.989
C3H6O3 1,3,5-Trioxane 6.033 7.020 -0.987
SiF4 Silicon tetrafluoride 2.336 3.319 -0.984
CH2CHCH2CH3 1-Butene 6.860 7.830 -0.971
CH3CH2CHO Propanal 5.380 6.350 -0.969
NO2 Nitrogen dioxide 1.945 2.910 -0.965
NO2 Nitrogen dioxide 1.945 2.910 -0.965
CH3CH2CH2CH3 Butane 7.067 8.020 -0.953
CH3OCH3 Dimethyl ether 4.207 5.160 -0.953
CHONH2 formamide 3.131 4.080 -0.948
CHONH2 formamide 3.131 4.080 -0.948
CHONH2 formamide 3.131 4.080 -0.948
CH3CONH2 Acetamide 4.728 5.670 -0.941
CH3OCHO methyl formate 4.112 5.050 -0.938
CF4 Carbon tetrafluoride 1.888 2.824 -0.937
C4H5N (E)-2-Butenenitrile 7.271 8.201 -0.930
CH3CF3 Ethane, 1,1,1-trifluoro- 3.481 4.400 -0.918
C6H5CN phenyl cyanide 11.065 11.981 -0.916
PF5 Phosphorus pentafluoride 2.736 3.650 -0.914
CH3CH2OH Ethanol 4.200 5.112 -0.913
C2H4 Ethylene 3.277 4.188 -0.911
C2H4 Ethylene 3.277 4.188 -0.911
C3H5Cl 1-Propene, 3-chloro- 6.497 7.400 -0.904
C5H9N Propanenitrile, 2,2-dimethyl- 8.693 9.591 -0.897
CH3CH2CH2CH3 Butane 7.123 8.020 -0.896
CH2CHCH3 Propene 5.095 5.990 -0.895
CH3CHCHCH3 2-Butene, (E)- 6.987 7.880 -0.894
CHF3 Methane, trifluoro- 1.910 2.801 -0.891
C2H5SC2H5 Diethyl sulfide 9.663 10.549 -0.886
CH3CH(CH3)CH3 Isobutane 7.129 8.009 -0.880
CH3CH(CH3)CH3 Isobutane 7.129 8.009 -0.880
N2O Nitrous oxide 2.120 2.998 -0.878
N2O Nitrous oxide 2.120 2.998 -0.878
C2H4O Ethylene oxide 3.554 4.431 -0.877
C3H6 Cyclopropane 4.763 5.640 -0.877
SiH4 Silane 3.903 4.777 -0.874
SiH4 Silane 3.903 4.777 -0.874
CH3COCH3 Acetone 5.397 6.270 -0.873
CH2F2 Methane, difluoro- 1.922 2.761 -0.838
C12H10 biphenyl 18.810 19.640 -0.830
HCOOH Formic acid 2.510 3.319 -0.809
C3H7OH 1-Propanol 5.874 6.670 -0.796
CH2CCH2 allene 4.937 5.690 -0.753
CH3CHOHCH3 Isopropyl alcohol 5.923 6.670 -0.747
H2CO Formaldehyde 2.026 2.770 -0.743
CH3OH Methyl alcohol 2.474 3.210 -0.735
CH3OH Methyl alcohol 2.474 3.210 -0.735
PH3 Phosphine 3.507 4.237 -0.729
PH3 Phosphine 3.507 4.237 -0.729
BF3 Borane, trifluoro- 1.692 2.420 -0.728
HCN Hydrogen cyanide 1.883 2.593 -0.710
HCN Hydrogen cyanide 1.883 2.593 -0.710
B Boron atom 2.325 3.030 -0.705
NH3 Ammonia 1.398 2.103 -0.705
NH3 Ammonia 1.398 2.103 -0.705
CH3NH2 methyl amine 3.055 3.754 -0.699
CH3NH2 methyl amine 3.055 3.754 -0.699
O2 Oxygen diatomic 0.890 1.562 -0.672
CH3CN Acetonitrile 3.612 4.280 -0.667
CO2 Carbon dioxide 1.851 2.507 -0.656
CO2 Carbon dioxide 1.851 2.507 -0.656
C Carbon atom 1.112 1.760 -0.648
H2O Water 0.863 1.501 -0.638
CH3NHCH3 Dimethylamine 4.809 5.447 -0.638
NO Nitric oxide 1.108 1.698 -0.590
NO Nitric oxide 1.108 1.698 -0.590
O2 Oxygen diatomic 0.973 1.562 -0.589
O2 Oxygen diatomic 0.973 1.562 -0.589
CH3F Methyl fluoride 1.955 2.540 -0.585
CH3F Methyl fluoride 1.955 2.540 -0.585
H Hydrogen atom 0.088 0.667 -0.578
H Hydrogen atom 0.088 0.667 -0.578
C2H6 Ethane 3.648 4.226 -0.578
C3H2N2 Malononitrile 5.256 5.790 -0.534
O Oxygen atom 0.291 0.802 -0.511
F2 Fluorine diatomic 0.650 1.160 -0.510
F2 Fluorine diatomic 0.650 1.160 -0.510
C2H6 Ethane 3.717 4.226 -0.509
CH3CHO Acetaldehyde 3.775 4.278 -0.503
C3H8 Propane 5.424 5.921 -0.498
N Nitrogen atom 0.608 1.100 -0.492
N(CH3)3 Trimethylamine 6.590 7.076 -0.486
CO Carbon monoxide 1.504 1.953 -0.449
CO Carbon monoxide 1.504 1.953 -0.449
CH4 Methane 2.018 2.448 -0.430
CH4 Methane 2.018 2.448 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
F Fluorine atom 0.151 0.557 -0.406
F Fluorine atom 0.151 0.557 -0.406
HF Hydrogen fluoride 0.404 0.800 -0.396
HF Hydrogen fluoride 0.404 0.800 -0.396
HD Deuterium hydride 0.444 0.791 -0.346
H2 Hydrogen diatomic 0.444 0.787 -0.343
H2 Hydrogen diatomic 0.444 0.787 -0.343
D2 Deuterium diatomic 0.444 0.783 -0.339
CO Carbon monoxide 1.624 1.953 -0.329
C5H8 Spiropentane 7.816 8.049 -0.234
H2+ Hydrogen cation 0.331 0.469 -0.138
H2+ Hydrogen cation 0.331 0.469 -0.138
He Helium atom 0.096 0.208 -0.112
C5H12 Butane, 2-methyl- 8.780 8.770 0.011
Na Sodium atom 24.716 24.110 0.606
Be Beryllium atom 6.241 5.600 0.641
Be Beryllium atom 6.241 5.600 0.641
C10H8 Azulene 17.028 15.520 1.508
CaO Calcium monoxide 6.064 2.841 3.223
MgO magnesium oxide 7.407 1.750 5.657