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

Comparison of polarizabilities for BLYP/daug-cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 31.891 39.999 -8.108
SiH3Cl chlorosilane 6.808 9.113 -2.306
CS2 Carbon disulfide 8.519 8.749 -0.230
H2S Hydrogen sulfide 3.676 3.631 0.046
NO2 Nitrogen dioxide 2.964 2.910 0.054
BrCN Cyanogen bromide 5.882 5.824 0.059
N2O Nitrous oxide 3.064 2.998 0.067
H2 Hydrogen diatomic 0.872 0.787 0.084
HCN Hydrogen cyanide 2.682 2.593 0.089
HCN Hydrogen cyanide 2.683 2.593 0.089
CO Carbon monoxide 2.058 1.953 0.105
BCl3 Borane, trichloro- 8.810 8.700 0.110
O2 Oxygen diatomic 1.674 1.562 0.112
O2 Oxygen diatomic 1.675 1.562 0.113
H2CO Formaldehyde 2.891 2.770 0.121
H2O Water 1.625 1.501 0.124
H2O Water 1.625 1.501 0.124
H2CO Formaldehyde 2.894 2.770 0.124
HF Hydrogen fluoride 0.943 0.800 0.143
C3H6 Cyclopropane 5.785 5.640 0.145
AsH3 Arsine 5.619 5.468 0.151
N2 Nitrogen diatomic 1.861 1.710 0.151
N2 Nitrogen diatomic 1.862 1.710 0.152
CH2CO Ketene 4.561 4.400 0.162
NO Nitric oxide 1.861 1.698 0.163
CH2F2 Methane, difluoro- 2.926 2.761 0.166
B2H6 Diborane 5.289 5.115 0.174
B2H6 Diborane 5.291 5.115 0.175
C2H4O Ethylene oxide 4.608 4.431 0.177
CH3F Methyl fluoride 2.725 2.540 0.185
C2H4 Ethylene 4.378 4.188 0.190
C2H4 Ethylene 4.379 4.188 0.191
F2 Fluorine diatomic 1.359 1.160 0.199
HBr hydrogen bromide 3.821 3.616 0.205
C2H2 Acetylene 3.694 3.487 0.207
H2Se Hydrogen selenide 4.984 4.770 0.214
CH3F Methyl fluoride 2.763 2.540 0.224
CO2 Carbon dioxide 2.734 2.507 0.226
CO2 Carbon dioxide 2.734 2.507 0.227
C2H4S Thiirane 7.140 6.910 0.230
OCS Carbonyl sulfide 5.320 5.090 0.230
CH4 Methane 2.679 2.448 0.231
CH4 Methane 2.680 2.448 0.232
CH3OH Methyl alcohol 3.460 3.210 0.251
CH3OH Methyl alcohol 3.461 3.210 0.251
SiH4 Silane 5.035 4.777 0.258
CH3Br methyl bromide 5.874 5.610 0.264
NH3 Ammonia 2.373 2.103 0.270
NH3 Ammonia 2.373 2.103 0.270
HCl Hydrogen chloride 2.788 2.515 0.273
HCl Hydrogen chloride 2.789 2.515 0.275
CH2Cl2 Methylene chloride 6.947 6.659 0.287
Cl2 Chlorine diatomic 4.900 4.610 0.290
CH3CCH propyne 5.847 5.550 0.297
CHF3 Methane, trifluoro- 3.098 2.801 0.297
CH3CH2OH Ethanol 5.419 5.112 0.307
CH3Cl Methyl chloride 4.728 4.416 0.312
CH3Cl Methyl chloride 4.728 4.416 0.313
H2S Hydrogen sulfide 3.959 3.631 0.328
C2H6 Ethane 4.572 4.226 0.345
C2H6 Ethane 4.572 4.226 0.346
CH3OCH3 Dimethyl ether 5.507 5.160 0.348
HCOOH Formic acid 3.684 3.319 0.365
NF3 Nitrogen trifluoride 3.176 2.810 0.367
CH2CHCHO Acrolein 6.753 6.379 0.374
SO2 Sulfur dioxide 4.261 3.882 0.378
CH3SCH3 Dimethyl sulfide 7.944 7.550 0.394
C2H5CN ethyl cyanide 6.640 6.240 0.400
CH3CN Acetonitrile 4.694 4.280 0.414
CH2CHCH3 Propene 6.421 5.990 0.432
CH3CH2CHO Propanal 6.782 6.350 0.432
CH3NH2 methyl amine 4.206 3.754 0.453
C4H4O Furan 7.686 7.230 0.457
HCOOH Formic acid 3.794 3.319 0.475
N2O4 Dinitrogen tetroxide 6.989 6.495 0.494
Si2H6 disilane 9.917 9.410 0.507
CF3Cl Methane, chlorotrifluoro- 5.158 4.650 0.508
CH3CH2SH ethanethiol 7.903 7.380 0.523
CH2CHCHO Acrolein 6.916 6.379 0.537
CH3COCH3 Acetone 6.833 6.270 0.563
CH3CH2SH ethanethiol 7.947 7.380 0.568
C3H8 Propane 6.520 5.921 0.599
PH3 Phosphine 4.858 4.237 0.621
C3H7OH 1-Propanol 7.300 6.670 0.630
CF3Br Bromotrifluoromethane 6.282 5.650 0.631
SO3 Sulfur trioxide 4.938 4.297 0.641
Br2 Bromine diatomic 7.091 6.431 0.660
CH2Br2 dibromomethane 9.348 8.680 0.668
GeF4 Germanium tetrafluoride 4.725 4.050 0.676
CH3CHO Acetaldehyde 4.960 4.278 0.682
C2H5Br Ethyl bromide 7.966 7.280 0.686
CH3SH Methanethiol 5.902 5.186 0.715
CH2CCH2 allene 6.445 5.690 0.755
C4H10O Ethoxy ethane 9.529 8.730 0.800
GeH4 Germane 5.570 4.770 0.800
CF2Cl2 difluorodichloromethane 7.193 6.370 0.823
C6H6 Benzene 10.816 9.959 0.857
N2 Nitrogen diatomic 2.570 1.710 0.860
C4H8O2 Ethyl acetate 9.481 8.620 0.861
C6H5CHO benzaldehyde 13.723 12.800 0.923
CH3SOCH3 Dimethyl sulfoxide 8.944 7.969 0.975
PF5 Phosphorus pentafluoride 4.627 3.650 0.978
CHCl3 Chloroform 9.163 8.129 1.033
SF6 Sulfur Hexafluoride 5.529 4.490 1.039
As4 Arsenic tetramer 18.500 17.293 1.207
CCl4 Carbon tetrachloride 11.291 10.002 1.288