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

Comparison of polarizabilities for mPW1PW91/aug-cc-pVDZ

species name calculated experimental difference
HCCCl Chloroacetylene 5.417    
CH3CHClCH2CH3 Butane, 2-chloro- 9.796 12.499 -2.704
Li Lithium atom 22.062 24.330 -2.268
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.894 11.301 -1.407
C5H12O 1-Pentanol 10.436 11.581 -1.144
CH2CHCHCH2 1,3-Butadiene 7.904 8.881 -0.977
CS2 Carbon disulfide 8.034 8.749 -0.715
CSe2 Carbon diselenide 10.567 11.269 -0.702
BCl3 Borane, trichloro- 8.037 8.700 -0.663
C5H12 Propane, 2,2-dimethyl- 9.692 10.240 -0.548
PF3 Phosphorus trifluoride 3.876 4.414 -0.539
PBr3 Phosphorus tribromide 13.854 14.380 -0.525
BrCN Cyanogen bromide 5.364 5.824 -0.459
O3 Ozone 2.624 3.079 -0.456
CHBr3 bromoform 11.384 11.840 -0.456
CH2Cl2 Methylene chloride 6.211 6.659 -0.448
CH2CHCHCH2 1,3-Butadiene 8.448 8.881 -0.432
CH3CH2Cl Ethyl chloride 6.158 6.590 -0.432
PCl3 Phosphorus trichloride 10.204 10.634 -0.430
AsCl3 Arsenous trichloride 10.961 11.370 -0.410
C2H4S Thiirane 6.535 6.910 -0.375
CH3Br methyl bromide 5.255 5.610 -0.355
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.156 6.499 -0.343
C5H10 Cyclopentane 8.830 9.170 -0.339
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.183 6.499 -0.317
HBr hydrogen bromide 3.310 3.616 -0.306
Cl2 Chlorine diatomic 4.319 4.610 -0.291
Cl2 Chlorine diatomic 4.319 4.610 -0.291
C3H8O2 Methane, dimethoxy- 7.415 7.700 -0.285
CCl2O Phosgene 6.506 6.790 -0.284
C2H6O2S Dimethyl sulfone 8.118 8.401 -0.282
C5H8O Cyclopentanone 8.969 9.250 -0.280
CH3CH(NH2)CH3 2-Propanamine 7.490 7.769 -0.279
CH3SCH3 Dimethyl sulfide 7.286 7.550 -0.264
NO2 Nitrogen dioxide 2.666 2.910 -0.244
NO2 Nitrogen dioxide 2.666 2.910 -0.244
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.164 8.401 -0.237
C3H6 Cyclopropane 5.404 5.640 -0.236
NH2CH2CH2CH3 1-Propanamine 7.474 7.700 -0.225
C2H4O Ethylene oxide 4.211 4.431 -0.220
C5H11Cl Pentane, 1-chloro- 11.789 12.000 -0.211
GeCl4 Germanium Tetrachloride 12.291 12.490 -0.200
C4H10O Methyl propyl ether 8.662 8.860 -0.198
CH2ClCHCl2 1,1,2-trichloroethane 10.063 10.260 -0.197
CH3COCH2CH3 2-Butanone 7.994 8.190 -0.197
Cl Chlorine atom 1.984 2.180 -0.196
Cl Chlorine atom 1.984 2.180 -0.196
N2O Nitrous oxide 2.806 2.998 -0.192
N2O Nitrous oxide 2.806 2.998 -0.192
CH3CH2COOH Propanoic Acid 6.771 6.960 -0.189
CH2CO Ketene 4.211 4.400 -0.189
C5H10O 3-Pentanone 9.745 9.930 -0.185
CH3CH2NH2 Ethylamine 5.685 5.870 -0.185
Ar Argon atom 1.480 1.664 -0.184
C4H8O Furan, tetrahydro- 7.698 7.880 -0.183
CH2F2 Methane, difluoro- 2.581 2.761 -0.180
H2CO Formaldehyde 2.592 2.770 -0.178
CH3Cl Methyl chloride 4.255 4.416 -0.161
OCS Carbonyl sulfide 4.931 5.090 -0.159
NF3 Nitrogen trifluoride 2.650 2.810 -0.159
CH3CH2OH Ethanol 4.955 5.112 -0.158
C2H8N2 Ethylenediamine 7.043 7.200 -0.158
C5H11N Piperidine 10.165 10.320 -0.155
O2 Oxygen diatomic 1.414 1.562 -0.147
CH3OCH3 Dimethyl ether 5.013 5.160 -0.146
H2O Water 1.358 1.501 -0.143
C5H10 2-Pentene, (E)- 9.696 9.839 -0.143
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.895 8.030 -0.135
CH3COOH Acetic acid 5.015 5.149 -0.135
CHOCH2CH2CH3 Butanal 8.049 8.180 -0.131
C2H6O2 1,2-Ethanediol 5.581 5.710 -0.129
CH3CH2CHO Propanal 6.221 6.350 -0.129
O Oxygen atom 0.676 0.802 -0.126
CH3CCH propyne 5.425 5.550 -0.125
C5H12 Pentane 9.755 9.879 -0.125
CH3CH2SH ethanethiol 7.257 7.380 -0.122
F Fluorine atom 0.444 0.557 -0.113
F Fluorine atom 0.444 0.557 -0.113
H2S Hydrogen sulfide 3.518 3.631 -0.113
H2S Hydrogen sulfide 3.518 3.631 -0.113
CHF3 Methane, trifluoro- 2.689 2.801 -0.112
C2N2 Cyanogen 4.905 5.015 -0.110
C2N2 Cyanogen 4.905 5.015 -0.110
CF3Cl Methane, chlorotrifluoro- 4.541 4.650 -0.109
CH3CH2CH2CH3 Butane 7.912 8.020 -0.107
HCN Hydrogen cyanide 2.486 2.593 -0.107
HCN Hydrogen cyanide 2.486 2.593 -0.107
HCl Hydrogen chloride 2.409 2.515 -0.106
HCl Hydrogen chloride 2.409 2.515 -0.106
CH3CH(CH3)CH3 Isobutane 7.904 8.009 -0.105
CH3CH(CH3)CH3 Isobutane 7.904 8.009 -0.105
C5H12O Propane, 1-ethoxy- 10.581 10.680 -0.098
C5H5N Pyridine 9.397 9.493 -0.096
O2 Oxygen diatomic 1.466 1.562 -0.095
O2 Oxygen diatomic 1.466 1.562 -0.095
BF3 Borane, trifluoro- 2.326 2.420 -0.094
N2H4 Hydrazine 3.367 3.460 -0.094
CH3NO2 Methane, nitro- 4.706 4.800 -0.093
CH3CCl3 Ethane, 1,1,1-trichloro- 10.026 10.120 -0.093
SO2 Sulfur dioxide 3.795 3.882 -0.087
CH3CH2SH ethanethiol 7.295 7.380 -0.085
CH3OH Methyl alcohol 3.126 3.210 -0.084
CH3OH Methyl alcohol 3.126 3.210 -0.084
C2H4 Ethylene 4.105 4.188 -0.083
C2H4 Ethylene 4.105 4.188 -0.083
CH2ClCH2OH 2-Chloroethanol 6.806 6.880 -0.075
C2H2 Acetylene 3.416 3.487 -0.071
C5H11N Piperidine 10.249 10.320 -0.070
NO Nitric oxide 1.631 1.698 -0.067
NO Nitric oxide 1.631 1.698 -0.067
HCOOH Formic acid 3.256 3.319 -0.064
CF4 Carbon tetrafluoride 2.762 2.824 -0.063
C4H4O Furan 7.168 7.230 -0.062
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.988 8.049 -0.061
HF Hydrogen fluoride 0.742 0.800 -0.058
HF Hydrogen fluoride 0.742 0.800 -0.058
GeF4 Germanium tetrafluoride 3.992 4.050 -0.058
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.824 9.879 -0.055
SeF6 Selenium hexafluoride 5.267 5.320 -0.053
CH3CHCl2 Ethane, 1,1-dichloro- 8.108 8.161 -0.053
F2 Fluorine diatomic 1.108 1.160 -0.052
F2 Fluorine diatomic 1.108 1.160 -0.052
CO2 Carbon dioxide 2.459 2.507 -0.048
CO2 Carbon dioxide 2.459 2.507 -0.048
CO Carbon monoxide 1.906 1.953 -0.047
CO Carbon monoxide 1.906 1.953 -0.047
NH3 Ammonia 2.056 2.103 -0.047
NH3 Ammonia 2.056 2.103 -0.047
N Nitrogen atom 1.057 1.100 -0.043
CH3F Methyl fluoride 2.497 2.540 -0.043
CH3F Methyl fluoride 2.497 2.540 -0.043
C4H10O 2-Butanol, (.+/-.)- 8.534 8.570 -0.036
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.117 8.150 -0.033
CH3OCHO methyl formate 5.017 5.050 -0.033
H2+ Hydrogen cation 0.438 0.469 -0.031
C6H5CHO benzaldehyde 12.773 12.800 -0.027
CH3COCH3 Acetone 6.247 6.270 -0.023
CHONH2 formamide 4.058 4.080 -0.022
CHONH2 formamide 4.058 4.080 -0.022
CHONH2 formamide 4.058 4.080 -0.022
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.982 8.000 -0.018
CH3CF3 Ethane, 1,1,1-trifluoro- 4.386 4.400 -0.013
C6H14 Hexane 11.618 11.630 -0.011
Si2H6 disilane 9.401 9.410 -0.009
C4H8O2 1,4-Dioxane 8.422 8.430 -0.008
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.877 7.880 -0.003
HCOOC2H5 Ethyl formate 6.878 6.880 -0.003
HD Deuterium hydride 0.799 0.791 0.008
C6H12 hex-1-ene 11.660 11.650 0.009
CH3COOCH3 methyl acetate 6.820 6.811 0.010
H2 Hydrogen diatomic 0.799 0.787 0.011
H2 Hydrogen diatomic 0.799 0.787 0.011
C4H10O 1-Butanol 8.581 8.570 0.012
SiH4 Silane 4.789 4.777 0.012
SiH4 Silane 4.789 4.777 0.012
C Carbon atom 1.772 1.760 0.012
D2 Deuterium diatomic 0.799 0.783 0.016
C3H7ONO Propyl nitrite 8.518 8.500 0.018
CH3SOCH3 Dimethyl sulfoxide 7.987 7.969 0.018
H Hydrogen atom 0.685 0.667 0.018
H Hydrogen atom 0.685 0.667 0.018
C4H10O Ethoxy ethane 8.750 8.730 0.020
N2 Nitrogen diatomic 1.732 1.710 0.022
N2 Nitrogen diatomic 1.732 1.710 0.022
N2 Nitrogen diatomic 1.732 1.710 0.022
CFCl3 Trichloromonofluoromethane 8.273 8.249 0.023
C2H6 Ethane 4.252 4.226 0.026
CF2Cl2 difluorodichloromethane 6.397 6.370 0.027
CH2CHCH3 Propene 6.022 5.990 0.032
CH3CCCH3 2-Butyne 7.519 7.480 0.039
C2H6 Ethane 4.267 4.226 0.041
CHOCHCHCH3 2-Butenal 8.542 8.500 0.042
CH4 Methane 2.496 2.448 0.048
CH4 Methane 2.496 2.448 0.048
C4H4O2 2-Oxetanone, 4-methylene- 8.059 8.000 0.058
CH3NH2 methyl amine 3.814 3.754 0.061
CH3NH2 methyl amine 3.814 3.754 0.061
CHCl3 Chloroform 8.198 8.129 0.069
C4H8O2 Ethyl acetate 8.689 8.620 0.070
CH3CHCHCH3 2-Butene, (E)- 7.966 7.880 0.085
CH3CN Acetonitrile 4.367 4.280 0.088
C3H8O3 1,2,3-Propanetriol 7.949 7.860 0.089
C4H5N Pyrrole 8.038 7.940 0.098
SiF4 Silicon tetrafluoride 3.419 3.319 0.100
CH3CHOHCH3 Isopropyl alcohol 6.772 6.670 0.102
CH2CCl2 Ethene, 1,1-dichloro- 7.941 7.830 0.111
C6H5OH phenol 11.028 10.909 0.118
SiCl4 Silane, tetrachloro- 11.390 11.269 0.120
CH3CONH2 Acetamide 5.795 5.670 0.126
CCl4 Carbon tetrachloride 10.133 10.002 0.131
C3H6O3 1,3,5-Trioxane 7.158 7.020 0.138
SF6 Sulfur Hexafluoride 4.635 4.490 0.145
C3H8 Propane 6.083 5.921 0.162
C5H9N Propanenitrile, 2,2-dimethyl- 9.757 9.591 0.166
C6H10 1-Hexyne 11.089 10.900 0.188
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.198 8.000 0.197
B Boron atom 3.235 3.030 0.205
CH3CHO Acetaldehyde 4.492 4.278 0.214
C4H5N (E)-2-Butenenitrile 8.440 8.201 0.239
C6H6 Benzene 10.212 9.959 0.253
CH3NHCH3 Dimethylamine 5.702 5.447 0.254
CHClCCl2 Trichloroethylene 10.017 9.751 0.266
PH3 Phosphine 4.523 4.237 0.287
PH3 Phosphine 4.523 4.237 0.287
PF5 Phosphorus pentafluoride 3.954 3.650 0.305
C10H8 naphthalene 17.743 17.400 0.343
C6H5CH3 toluene 12.229 11.861 0.369
CH2CCH2 allene 6.061 5.690 0.371
CO Carbon monoxide 2.353 1.953 0.400
C6H5NH2 aniline 11.990 11.581 0.409
C6H5CHCH2 Styrene 14.827 14.409 0.417
C4H4S Thiophene 9.429 9.010 0.419
C6H5Cl chlorobenzene 12.349 11.861 0.488
C3H2N2 Malononitrile 6.328 5.790 0.538
C4H2 Diacetylene 7.349 6.811 0.538
C4H2 Diacetylene 7.349 6.811 0.538
N(CH3)3 Trimethylamine 7.656 7.076 0.580
C2H5SC2H5 Diethyl sulfide 11.144 10.549 0.595
C6H5NO2 Nitrobenzene 12.880 12.259 0.620
C5H8 Spiropentane 8.671 8.049 0.622
Be Beryllium atom 6.352 5.600 0.752
Be Beryllium atom 6.352 5.600 0.752
Na Sodium atom 24.938 24.110 0.828
C6H4Cl2 1,3-dichlorobenzene 14.582 13.729 0.852
C5H12 Butane, 2-methyl- 9.670 8.770 0.901
C10H8 Azulene 19.420 15.520 3.900
MgO magnesium oxide 8.281 1.750 6.531