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Release 22May 2022
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
C4H8O2 Butanoic acid 8.657    
NaLi lithium sodium 34.233 39.999 -5.766
ClF3 Chlorine trifluoride 4.101 7.483 -3.383
SiH3Cl chlorosilane 6.315 9.113 -2.798
SiH3Cl chlorosilane 6.317 9.113 -2.796
ClF3 Chlorine trifluoride 4.718 7.483 -2.765
CH3CHClCH2CH3 Butane, 2-chloro- 9.796 12.499 -2.704
Li Lithium atom 22.062 24.330 -2.268
Li Lithium atom 22.062 24.330 -2.268
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.894 11.301 -1.407
BeH2 beryllium dihydride 3.075 4.340 -1.265
BeH2 beryllium dihydride 3.075 4.340 -1.265
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
CS2 Carbon disulfide 8.037 8.749 -0.712
CSe2 Carbon diselenide 10.567 11.269 -0.702
BCl3 Borane, trichloro- 8.037 8.700 -0.663
BCl3 Borane, trichloro- 8.041 8.700 -0.659
HCCCl Chloroacetylene 5.417 6.070 -0.653
N2O4 Dinitrogen tetroxide 5.936 6.495 -0.559
N2O4 Dinitrogen tetroxide 5.939 6.495 -0.556
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
BrCN Cyanogen bromide 5.364 5.824 -0.459
O3 Ozone 2.624 3.079 -0.456
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
CH2Cl2 Methylene chloride 6.213 6.659 -0.446
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
C6H12 Cyclohexane 10.579 11.000 -0.421
AsCl3 Arsenous trichloride 10.961 11.370 -0.410
C2H3Cl Ethene, chloro- 6.010 6.410 -0.401
CH2Br2 dibromomethane 8.303 8.680 -0.377
CH2Br2 dibromomethane 8.303 8.680 -0.377
C2H4S Thiirane 6.535 6.910 -0.375
C2H4S Thiirane 6.535 6.910 -0.375
CH3Br methyl bromide 5.255 5.610 -0.355
CH3Br methyl bromide 5.255 5.610 -0.355
CH3CH2CH2CN Butanenitrile 8.056 8.400 -0.344
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.156 6.499 -0.343
C5H10 Cyclopentane 8.830 9.170 -0.339
C5H10 Cyclopentane 8.830 9.170 -0.339
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.183 6.499 -0.317
H2Se Hydrogen selenide 4.460 4.770 -0.310
HBr hydrogen bromide 3.310 3.616 -0.306
HBr hydrogen bromide 3.310 3.616 -0.306
Cl2CS Thiophosgene 9.270 9.573 -0.302
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
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
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
NO2 Nitrogen dioxide 2.667 2.910 -0.243
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.164 8.401 -0.237
C3H6 Cyclopropane 5.403 5.640 -0.237
C3H6 Cyclopropane 5.404 5.640 -0.236
AsH3 Arsine 5.238 5.468 -0.230
NH2CH2CH2CH3 1-Propanamine 7.474 7.700 -0.225
C2H4O Ethylene oxide 4.211 4.431 -0.220
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
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
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
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
CH2CO Ketene 4.211 4.400 -0.189
C5H10O 3-Pentanone 9.745 9.930 -0.185
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
CH2F2 Methane, difluoro- 2.581 2.761 -0.180
CH2F2 Methane, difluoro- 2.581 2.761 -0.180
H2CO Formaldehyde 2.592 2.770 -0.178
H2CO Formaldehyde 2.592 2.770 -0.178
H2CO Formaldehyde 2.592 2.770 -0.178
C4H10O Methyl propyl ether 8.691 8.860 -0.169
CH2CHCHO Acrolein 6.214 6.379 -0.166
CH3Cl Methyl chloride 4.255 4.416 -0.161
CH3Cl Methyl chloride 4.255 4.416 -0.161
CH3Cl Methyl chloride 4.256 4.416 -0.160
NF3 Nitrogen trifluoride 2.650 2.810 -0.160
OCS Carbonyl sulfide 4.931 5.090 -0.159
NF3 Nitrogen trifluoride 2.650 2.810 -0.159
OCS Carbonyl sulfide 4.932 5.090 -0.159
CH3CH2OH Ethanol 4.955 5.112 -0.158
CH3CH2OH Ethanol 4.955 5.112 -0.158
C2H8N2 Ethylenediamine 7.043 7.200 -0.158
C5H11N Piperidine 10.165 10.320 -0.155
Br2 Bromine diatomic 6.284 6.431 -0.148
O2 Oxygen diatomic 1.414 1.562 -0.147
CH3OCH3 Dimethyl ether 5.013 5.160 -0.146
CH3OCH3 Dimethyl ether 5.014 5.160 -0.146
H2O Water 1.358 1.501 -0.143
C5H10 2-Pentene, (E)- 9.696 9.839 -0.143
H2O Water 1.358 1.501 -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
CH3CH2CHO Propanal 6.222 6.350 -0.128
O Oxygen atom 0.676 0.802 -0.126
O Oxygen atom 0.676 0.802 -0.126
CH3CCH propyne 5.425 5.550 -0.125
CH3CCH propyne 5.425 5.550 -0.125
C5H12 Pentane 9.755 9.879 -0.125
CH3CH2SH ethanethiol 7.257 7.380 -0.122
CH3CH2SH ethanethiol 7.257 7.380 -0.122
CF3Br Bromotrifluoromethane 5.531 5.650 -0.119
F Fluorine atom 0.444 0.557 -0.113
F Fluorine atom 0.444 0.557 -0.113
CHF3 Methane, trifluoro- 2.688 2.801 -0.113
H2S Hydrogen sulfide 3.518 3.631 -0.113
H2S Hydrogen sulfide 3.518 3.631 -0.113
H2S Hydrogen sulfide 3.518 3.631 -0.112
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
CF3Cl Methane, chlorotrifluoro- 4.542 4.650 -0.108
CH3CH2CH2CH3 Butane 7.912 8.020 -0.107
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
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
HCl Hydrogen chloride 2.410 2.515 -0.105
C5H12O Propane, 1-ethoxy- 10.581 10.680 -0.098
CHCCH2CH3 1-Butyne 7.312 7.410 -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
O2 Oxygen diatomic 1.467 1.562 -0.095
BF3 Borane, trifluoro- 2.326 2.420 -0.094
N2H4 Hydrazine 3.367 3.460 -0.094
N2H4 Hydrazine 3.367 3.460 -0.094
CH3NO2 Methane, nitro- 4.706 4.800 -0.093
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 -0.088
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
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
C2H4 Ethylene 4.105 4.188 -0.083
As4 Arsenic tetramer 17.218 17.293 -0.075
CH2ClCH2OH 2-Chloroethanol 6.806 6.880 -0.075
C2H2 Acetylene 3.416 3.487 -0.071
C2H2 Acetylene 3.416 3.487 -0.070
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
NO Nitric oxide 1.631 1.698 -0.067
HCOOH Formic acid 3.256 3.319 -0.064
HCOOH Formic acid 3.256 3.319 -0.064
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
C4H4O Furan 7.168 7.230 -0.062
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.988 8.049 -0.061
C3H4N2 1H-Pyrazole 7.171 7.230 -0.059
HF Hydrogen fluoride 0.742 0.800 -0.058
HF Hydrogen fluoride 0.742 0.800 -0.058
B2H6 Diborane 5.057 5.115 -0.058
B2H6 Diborane 5.057 5.115 -0.058
GeF4 Germanium tetrafluoride 3.992 4.050 -0.058
GeF4 Germanium tetrafluoride 3.993 4.050 -0.057
B2H6 Diborane 5.059 5.115 -0.057
C2H5CN ethyl cyanide 6.184 6.240 -0.056
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.824 9.879 -0.055
C2H5Br Ethyl bromide 7.227 7.280 -0.054
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
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
NH3 Ammonia 2.056 2.103 -0.047
CH3F Methyl fluoride 2.497 2.540 -0.043
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 -0.028
C6H5CHO benzaldehyde 12.773 12.800 -0.027
N Nitrogen atom 1.077 1.100 -0.023
CH3COCH3 Acetone 6.247 6.270 -0.023
CF3CHF2 pentafluoroethane 4.601 4.623 -0.023
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
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 6.877 6.880 -0.003
HD Deuterium hydride 0.799 0.791 0.008
HCOOH Formic acid 3.329 3.319 0.009
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
C Carbon atom 1.772 1.760 0.012
SiH4 Silane 4.790 4.777 0.013
BBr3 Boron tribromide 11.365 11.351 0.014
CH2CHCHO Acrolein 6.394 6.379 0.015
D2 Deuterium diatomic 0.799 0.783 0.016
CH3SOCH3 Dimethyl sulfoxide 7.987 7.969 0.017
C3H7ONO Propyl nitrite 8.518 8.500 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
C4H10O Ethoxy ethane 8.751 8.730 0.021
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
N2 Nitrogen diatomic 1.733 1.710 0.023
CFCl3 Trichloromonofluoromethane 8.273 8.249 0.023
C2H6 Ethane 4.252 4.226 0.026
CF2Cl2 difluorodichloromethane 6.397 6.370 0.027
SO3 Sulfur trioxide 4.325 4.297 0.028
SO3 Sulfur trioxide 4.326 4.297 0.029
CF2Cl2 difluorodichloromethane 6.401 6.370 0.030
CH2CHCH3 Propene 6.020 5.990 0.031
CH2CHCH3 Propene 6.022 5.990 0.032
CH3CCCH3 2-Butyne 7.519 7.480 0.039
P4 Phosphorus tetramer 13.629 13.589 0.040
C2H6 Ethane 4.267 4.226 0.041
C2H6 Ethane 4.267 4.226 0.041
C2H6 Ethane 4.268 4.226 0.041
CHOCHCHCH3 2-Butenal 8.542 8.500 0.042
CH4 Methane 2.496 2.448 0.048
C2F6 hexafluoroethane 4.716 4.668 0.048
CH4 Methane 2.496 2.448 0.048
CH4 Methane 2.496 2.448 0.048
C3H7OH 1-Propanol 6.724 6.670 0.054
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
CH3NH2 methyl amine 3.814 3.754 0.061
C10H22 Decane 19.165 19.100 0.066
CHCl3 Chloroform 8.198 8.129 0.069
C4H8O2 Ethyl acetate 8.690 8.620 0.070
CHCl3 Chloroform 8.200 8.129 0.071
CH2CHCH2CH3 1-Butene 7.903 7.830 0.073
F2SO Thionyl Fluoride 4.005 3.927 0.078
CH3CHCHCH3 2-Butene, (E)- 7.966 7.880 0.085
CH3CN Acetonitrile 4.367 4.280 0.088
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
C4H5N Pyrrole 8.038 7.940 0.098
SiF4 Silicon tetrafluoride 3.419 3.319 0.100
C3H4N2 1H-Imidazole 7.192 7.090 0.102
C3H4N2 1H-Imidazole 7.192 7.090 0.102
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
P Phosphorus atom 3.765 3.630 0.135
CCl4 Carbon tetrachloride 10.139 10.002 0.137
C3H6O3 1,3,5-Trioxane 7.158 7.020 0.138
C3H6O3 1,3,5-Trioxane 7.158 7.020 0.138
SF6 Sulfur Hexafluoride 4.635 4.490 0.145
SF6 Sulfur Hexafluoride 4.635 4.490 0.145
C3H8 Propane 6.083 5.921 0.162
C3H8 Propane 6.083 5.921 0.162
C3H8 Propane 6.084 5.921 0.163
C5H9N Propanenitrile, 2,2-dimethyl- 9.757 9.591 0.166
CH3SH Methanethiol 5.374 5.186 0.188
CH3SH Methanethiol 5.374 5.186 0.188
CH3SH Methanethiol 5.374 5.186 0.188
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
B Boron atom 3.235 3.030 0.205
CH3CHO Acetaldehyde 4.492 4.278 0.214
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
C6H6 Benzene 10.215 9.959 0.256
CHClCCl2 Trichloroethylene 10.017 9.751 0.266
PH3 Phosphine 4.523 4.237 0.287
PH3 Phosphine 4.523 4.237 0.287
PH3 Phosphine 4.524 4.237 0.288
PF5 Phosphorus pentafluoride 3.954 3.650 0.304
PF5 Phosphorus pentafluoride 3.954 3.650 0.305
C10H8 naphthalene 17.743 17.400 0.343
C10H8 naphthalene 17.743 17.400 0.343
C6H5CH3 toluene 12.229 11.861 0.369
CH2CCH2 allene 6.060 5.690 0.370
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
GeH4 Germane 5.231 4.770 0.461
GeH4 Germane 5.231 4.770 0.461
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 18.347 17.886 0.461
C6H5Cl chlorobenzene 12.349 11.861 0.488
C3F6 hexafluoropropene 6.338 5.838 0.500
C4H2 Diacetylene 7.349 6.811 0.538
C4H2 Diacetylene 7.349 6.811 0.538
C3H2N2 Malononitrile 6.328 5.790 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
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
N2 Nitrogen diatomic 3.178 1.710 1.468
C10H8 Azulene 19.420 15.520 3.900
MgO magnesium oxide 8.281 1.750 6.531