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Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for PBEPBE/aug-cc-pVTZ

species name calculated experimental difference
C4H8O2 Butanoic acid 9.270    
NaLi lithium sodium 33.178 39.999 -6.821
ClF3 Chlorine trifluoride 4.491 7.483 -2.992
SiH3Cl chlorosilane 6.658 9.113 -2.455
SiH3Cl chlorosilane 6.660 9.113 -2.453
ClF3 Chlorine trifluoride 5.059 7.483 -2.424
BeH2 beryllium dihydride 3.233 4.340 -1.108
CH2CHCHCH2 1,3-Butadiene 8.206 8.881 -0.675
CS2 Carbon disulfide 8.305 8.749 -0.444
CS2 Carbon disulfide 8.306 8.749 -0.443
HCCCl Chloroacetylene 5.729 6.070 -0.341
CSe2 Carbon diselenide 10.966 11.269 -0.303
O3 Ozone 2.847 3.079 -0.233
O3 Ozone 2.848 3.079 -0.232
PF3 Phosphorus trifluoride 4.185 4.414 -0.229
CH2CHCHCH2 1,3-Butadiene 8.738 8.881 -0.143
C2H3Br vinyl bromide 7.501 7.590 -0.089
BCl3 Borane, trichloro- 8.614 8.700 -0.086
BCl3 Borane, trichloro- 8.617 8.700 -0.083
BrCN Cyanogen bromide 5.746 5.824 -0.078
BrCN Cyanogen bromide 5.746 5.824 -0.077
C2H3Cl Ethene, chloro- 6.344 6.410 -0.067
NO2 Nitrogen dioxide 2.864 2.910 -0.047
NO2 Nitrogen dioxide 2.864 2.910 -0.047
NO2 Nitrogen dioxide 2.864 2.910 -0.047
C2H4S Thiirane 6.868 6.910 -0.042
C2H4S Thiirane 6.871 6.910 -0.039
CH3CH2Cl Ethyl chloride 6.551 6.590 -0.038
N2O Nitrous oxide 2.966 2.998 -0.032
N2O Nitrous oxide 2.966 2.998 -0.032
N2O Nitrous oxide 2.966 2.998 -0.032
H2+ Hydrogen cation 0.452 0.469 -0.017
C3H6 Cyclopropane 5.642 5.640 0.002
C3H6 Cyclopropane 5.643 5.640 0.003
Ne Neon atom 0.390 0.381 0.009
CH2CO Ketene 4.417 4.400 0.018
CH2CO Ketene 4.418 4.400 0.019
HCN Hydrogen cyanide 2.613 2.593 0.020
HCN Hydrogen cyanide 2.613 2.593 0.020
HCN Hydrogen cyanide 2.613 2.593 0.020
CH2Cl2 Methylene chloride 6.694 6.659 0.034
CH2Cl2 Methylene chloride 6.695 6.659 0.035
O2 Oxygen diatomic 1.598 1.562 0.036
Cl2 Chlorine diatomic 4.647 4.610 0.037
Cl2 Chlorine diatomic 4.647 4.610 0.037
O2 Oxygen diatomic 1.598 1.562 0.037
O2 Oxygen diatomic 1.598 1.562 0.037
H2CO Formaldehyde 2.811 2.770 0.041
H2CO Formaldehyde 2.811 2.770 0.042
H2O Water 1.548 1.501 0.047
H2O Water 1.548 1.501 0.047
H2O Water 1.548 1.501 0.047
C2H4O Ethylene oxide 4.479 4.431 0.049
C2H4O Ethylene oxide 4.480 4.431 0.049
AsH3 Arsine 5.523 5.468 0.055
H2Se Hydrogen selenide 4.827 4.770 0.057
CH3Br methyl bromide 5.667 5.610 0.057
H2Se Hydrogen selenide 4.827 4.770 0.057
C2H4 Ethylene 4.245 4.188 0.057
C2H4 Ethylene 4.246 4.188 0.058
CH3Br methyl bromide 5.670 5.610 0.060
HD Deuterium hydride 0.853 0.791 0.062
H2 Hydrogen diatomic 0.853 0.787 0.065
H2 Hydrogen diatomic 0.853 0.787 0.065
D2 Deuterium diatomic 0.853 0.783 0.069
CO Carbon monoxide 2.026 1.953 0.073
CO Carbon monoxide 2.026 1.953 0.073
C2H2 Acetylene 3.563 3.487 0.076
C2H2 Acetylene 3.563 3.487 0.077
CH3CH2CH2CN Butanenitrile 8.478 8.400 0.078
HBr hydrogen bromide 3.695 3.616 0.080
HBr hydrogen bromide 3.695 3.616 0.080
CH2F2 Methane, difluoro- 2.841 2.761 0.081
OCS Carbonyl sulfide 5.171 5.090 0.081
CH2F2 Methane, difluoro- 2.842 2.761 0.081
OCS Carbonyl sulfide 5.172 5.090 0.082
HF Hydrogen fluoride 0.882 0.800 0.082
HF Hydrogen fluoride 0.882 0.800 0.082
NO Nitric oxide 1.785 1.698 0.087
NO Nitric oxide 1.785 1.698 0.087
F2 Fluorine diatomic 1.256 1.160 0.095
F2 Fluorine diatomic 1.256 1.160 0.095
N2 Nitrogen diatomic 1.816 1.710 0.106
N2 Nitrogen diatomic 1.816 1.710 0.106
N2 Nitrogen diatomic 1.816 1.710 0.106
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.608 6.499 0.109
B2H6 Diborane 5.227 5.115 0.111
B2H6 Diborane 5.227 5.115 0.112
B2H6 Diborane 5.228 5.115 0.112
SO2 Sulfur dioxide 4.010 3.882 0.127
SO2 Sulfur dioxide 4.010 3.882 0.128
CH3Cl Methyl chloride 4.549 4.416 0.133
CH3Cl Methyl chloride 4.549 4.416 0.133
CH3Cl Methyl chloride 4.550 4.416 0.135
CH3CCH propyne 5.685 5.550 0.135
CH3CCH propyne 5.685 5.550 0.135
N2O4 Dinitrogen tetroxide 6.631 6.495 0.136
C2N2 Cyanogen 5.153 5.015 0.139
C2N2 Cyanogen 5.154 5.015 0.139
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.639 6.499 0.139
HCl Hydrogen chloride 2.655 2.515 0.141
HCl Hydrogen chloride 2.656 2.515 0.141
CO2 Carbon dioxide 2.648 2.507 0.141
CO2 Carbon dioxide 2.648 2.507 0.141
CH3SCH3 Dimethyl sulfide 7.699 7.550 0.149
CH3SCH3 Dimethyl sulfide 7.701 7.550 0.151
CH3F Methyl fluoride 2.695 2.540 0.155
CH3F Methyl fluoride 2.695 2.540 0.155
CH3F Methyl fluoride 2.696 2.540 0.156
CH3OH Methyl alcohol 3.372 3.210 0.163
CH3OH Methyl alcohol 3.372 3.210 0.163
CH3OH Methyl alcohol 3.373 3.210 0.163
BF3 Borane, trifluoro- 2.584 2.420 0.164
H2S Hydrogen sulfide 3.796 3.631 0.166
H2S Hydrogen sulfide 3.797 3.631 0.166
H2S Hydrogen sulfide 3.797 3.631 0.167
CH4 Methane 2.621 2.448 0.173
CH4 Methane 2.621 2.448 0.173
CH4 Methane 2.621 2.448 0.173
NH3 Ammonia 2.280 2.103 0.177
NH3 Ammonia 2.280 2.103 0.177
NH3 Ammonia 2.280 2.103 0.177
C2H6O2S Dimethyl sulfone 8.579 8.401 0.179
CH2CHCHO Acrolein 6.559 6.379 0.180
CH3CH2OH Ethanol 5.304 5.112 0.192
CH3CH2OH Ethanol 5.305 5.112 0.193
CHF3 Methane, trifluoro- 2.996 2.801 0.195
CHF3 Methane, trifluoro- 2.996 2.801 0.195
NF3 Nitrogen trifluoride 3.017 2.810 0.207
NF3 Nitrogen trifluoride 3.017 2.810 0.208
PCl3 Phosphorus trichloride 10.850 10.634 0.216
CH3OCH3 Dimethyl ether 5.382 5.160 0.222
CH3OCH3 Dimethyl ether 5.383 5.160 0.223
CH3CH(NH2)CH3 2-Propanamine 7.996 7.769 0.227
SiH4 Silane 5.007 4.777 0.230
C2H6 Ethane 4.456 4.226 0.230
SiH4 Silane 5.008 4.777 0.230
N2H4 Hydrazine 3.692 3.460 0.232
N2H4 Hydrazine 3.692 3.460 0.232
SiH4 Silane 5.012 4.777 0.234
CH3CH2NH2 Ethylamine 6.105 5.870 0.236
CCl2O Phosgene 7.028 6.790 0.238
C4H4O Furan 7.469 7.230 0.239
CH2FCl fluorochloromethane 4.754 4.509 0.244
C2H6 Ethane 4.478 4.226 0.252
C2H6 Ethane 4.478 4.226 0.252
C2H6 Ethane 4.478 4.226 0.252
C5H8O Cyclopentanone 9.503 9.250 0.253
HCOOH Formic acid 3.577 3.319 0.258
HCOOH Formic acid 3.578 3.319 0.258
HCOOH Formic acid 3.578 3.319 0.258
CH3NO2 Methane, nitro- 5.058 4.800 0.259
C2H5CN ethyl cyanide 6.499 6.240 0.259
CHCCH2CH3 1-Butyne 7.675 7.410 0.265
CH3COOH Acetic acid 5.417 5.149 0.268
NH2CH2CH2CH3 1-Propanamine 7.969 7.700 0.269
SO3 Sulfur trioxide 4.569 4.297 0.272
SO3 Sulfur trioxide 4.569 4.297 0.272
CHFCl2 fluorodichloromethane 6.882 6.611 0.272
CH2CHCH3 Propene 6.264 5.990 0.275
CH2CHCH3 Propene 6.267 5.990 0.277
CH3CH2SH ethanethiol 7.676 7.380 0.296
CH3CH2CHO Propanal 6.647 6.350 0.297
CH3CH2SH ethanethiol 7.677 7.380 0.297
CH3CH2CHO Propanal 6.647 6.350 0.298
CH3CH2COOH Propanoic Acid 7.263 6.960 0.303
FCN Cyanogen fluoride 2.856 2.550 0.306
FCN Cyanogen fluoride 2.856 2.550 0.306
CH3CH2CH2CH3 Butane 8.330 8.020 0.310
CH3CH2CH2CH3 Butane 8.330 8.020 0.310
CH3CH(CH3)CH3 Isobutane 8.321 8.009 0.312
Cl2CS Thiophosgene 9.885 9.573 0.312
CH3CN Acetonitrile 4.592 4.280 0.313
CH3CN Acetonitrile 4.592 4.280 0.313
C2H6O2 1,2-Ethanediol 6.034 5.710 0.324
CF3Cl Methane, chlorotrifluoro- 4.986 4.650 0.336
CH3NH2 methyl amine 4.097 3.754 0.343
CH3NH2 methyl amine 4.097 3.754 0.343
CH3NH2 methyl amine 4.097 3.754 0.344
CH3CH2SH ethanethiol 7.723 7.380 0.344
CH2CHCHO Acrolein 6.725 6.379 0.345
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.395 8.049 0.346
AsCl3 Arsenous trichloride 11.717 11.370 0.346
CH2CHCHO Acrolein 6.727 6.379 0.348
P4 Phosphorus tetramer 13.937 13.589 0.348
CH2Br2 dibromomethane 9.032 8.680 0.352
CH2C(CH3)CH3 1-Propene, 2-methyl- 8.232 7.880 0.352
CH2Br2 dibromomethane 9.034 8.680 0.354
CH3OCHO methyl formate 5.406 5.050 0.356
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.388 8.030 0.358
HCOOH Formic acid 3.678 3.319 0.359
F2SO Thionyl Fluoride 4.297 3.927 0.370
CHONH2 formamide 4.471 4.080 0.392
CHONH2 formamide 4.471 4.080 0.392
CHONH2 formamide 4.472 4.080 0.392
Br2 Bromine diatomic 6.828 6.431 0.397
Br2 Bromine diatomic 6.829 6.431 0.398
C4H10O Methyl propyl ether 9.266 8.860 0.406
Si2H6 disilane 9.820 9.410 0.410
P Phosphorus atom 4.041 3.630 0.411
C2H8N2 Ethylenediamine 7.611 7.200 0.411
C5H10O 3-Pentanone 10.341 9.930 0.411
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.812 8.401 0.412
Si2H6 disilane 9.825 9.410 0.416
CH3COCH3 Acetone 6.686 6.270 0.417
CH3COCH3 Acetone 6.686 6.270 0.417
CH3COCH3 Acetone 6.687 6.270 0.417
C4H5N Pyrrole 8.360 7.940 0.421
CH2ClCH2OH 2-Chloroethanol 7.301 6.880 0.421
CH2CHCH2CH3 1-Butene 8.256 7.830 0.426
C2H5F fluoroethane 4.592 4.164 0.428
GeF4 Germanium tetrafluoride 4.479 4.050 0.429
CH3CCCH3 2-Butyne 7.913 7.480 0.432
GeF4 Germanium tetrafluoride 4.484 4.050 0.434
CF3Br Bromotrifluoromethane 6.100 5.650 0.450
C2H5Br Ethyl bromide 7.730 7.280 0.450
CF3CHF2 pentafluoroethane 5.073 4.623 0.450
C2H5Br Ethyl bromide 7.731 7.280 0.451
CH3CHCHCH3 2-Butene, (E)- 8.341 7.880 0.460
C3H8 Propane 6.395 5.921 0.473
C3H8 Propane 6.397 5.921 0.476
C3H8 Propane 6.397 5.921 0.476
CHF2Cl difluorochloromethane 4.922 4.440 0.483
C3H4N2 1H-Imidazole 7.575 7.090 0.486
C3H7OH 1-Propanol 7.159 6.670 0.489
HCOOC2H5 Ethyl formate 7.371 6.880 0.491
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.650 8.150 0.500
PH3 Phosphine 4.742 4.237 0.505
PH3 Phosphine 4.743 4.237 0.506
PH3 Phosphine 4.743 4.237 0.507
CH3CHCl2 Ethane, 1,1-dichloro- 8.669 8.161 0.508
CH3SH Methanethiol 5.697 5.186 0.510
CH3SH Methanethiol 5.697 5.186 0.511
CH3SH Methanethiol 5.698 5.186 0.512
PBr3 Phosphorus tribromide 14.897 14.380 0.517
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.528 8.000 0.528
C3H7OH 1-Propanol 7.217 6.670 0.548
CHBr3 bromoform 12.396 11.840 0.556
C6H6 Benzene 10.517 9.959 0.557
CH2CCH2 allene 6.249 5.690 0.559
C6H5CHO benzaldehyde 13.359 12.800 0.559
C4H10O 1-Butanol 9.131 8.570 0.561
SF6 Sulfur Hexafluoride 5.052 4.490 0.562
SF6 Sulfur Hexafluoride 5.052 4.490 0.562
CH2CCH2 allene 6.253 5.690 0.563
CH3CHOHCH3 Isopropyl alcohol 7.234 6.670 0.564
CH3CHO Acetaldehyde 4.845 4.278 0.567
CH3CHO Acetaldehyde 4.846 4.278 0.568
CH3SOCH3 Dimethyl sulfoxide 8.545 7.969 0.575
C6H12 hex-1-ene 12.232 11.650 0.582
CF2Cl2 difluorodichloromethane 6.960 6.370 0.590
CF2Cl2 difluorodichloromethane 6.961 6.370 0.590
As4 Arsenic tetramer 17.891 17.293 0.598
CH2CCl2 Ethene, 1,1-dichloro- 8.432 7.830 0.602
C4H10O Ethoxy ethane 9.343 8.730 0.613
CH3CONH2 Acetamide 6.284 5.670 0.615
PF5 Phosphorus pentafluoride 4.310 3.650 0.660
C4H8O2 Ethyl acetate 9.283 8.620 0.663
CH3NHCH3 Dimethylamine 6.113 5.447 0.666
GeCl4 Germanium Tetrachloride 13.177 12.490 0.686
C3H6O3 1,3,5-Trioxane 7.729 7.020 0.710
CHCl3 Chloroform 8.843 8.129 0.713
CHCl3 Chloroform 8.844 8.129 0.715
CO Carbon monoxide 2.690 1.953 0.737
GeH4 Germane 5.509 4.770 0.739
GeH4 Germane 5.511 4.770 0.741
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.797 8.000 0.796
N2 Nitrogen diatomic 2.508 1.710 0.798
C4H2 Diacetylene 7.686 6.811 0.876
C4H2 Diacetylene 7.686 6.811 0.876
BBr3 Boron tribromide 12.245 11.351 0.894
CCl4 Carbon tetrachloride 10.905 10.002 0.902
C10H8 naphthalene 18.350 17.400 0.950
C3F6 hexafluoropropene 6.926 5.838 1.088
C3H5Cl 1-Propene, 3-chloro- 8.508 7.400 1.107
C10H22 Decane 20.244 19.100 1.145
N(CH3)3 Trimethylamine 8.225 7.076 1.150
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 19.399 17.886 1.513
C6H4Cl2 1,3-dichlorobenzene 15.331 13.729 1.602
C10H8 Azulene 19.893 15.520 4.373