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

Comparison of polarizabilities for B2PLYP/daug-cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 33.217 39.999 -6.783
SiH3Cl chlorosilane 6.400 9.113 -2.713
N2 Nitrogen diatomic 0.345 1.710 -1.366
BCl3 Borane, trichloro- 8.306 8.700 -0.394
CS2 Carbon disulfide 8.429 8.749 -0.320
BrCN Cyanogen bromide 5.572 5.824 -0.252
CH2Cl2 Methylene chloride 6.507 6.659 -0.153
C3H6 Cyclopropane 5.503 5.640 -0.137
C2H4S Thiirane 6.788 6.910 -0.122
AsH3 Arsine 5.353 5.468 -0.115
H2S Hydrogen sulfide 3.516 3.631 -0.115
C2H4O Ethylene oxide 4.343 4.431 -0.088
B2H6 Diborane 5.038 5.115 -0.077
B2H6 Diborane 5.040 5.115 -0.076
H2Se Hydrogen selenide 4.696 4.770 -0.075
NO2 Nitrogen dioxide 2.838 2.910 -0.072
CH3Br methyl bromide 5.538 5.610 -0.072
Si2H6 disilane 9.340 9.410 -0.070
H2CO Formaldehyde 2.705 2.770 -0.065
CH2F2 Methane, difluoro- 2.696 2.761 -0.065
CH3SCH3 Dimethyl sulfide 7.486 7.550 -0.064
H2CO Formaldehyde 2.706 2.770 -0.064
CH3CH2OH Ethanol 5.056 5.112 -0.056
CH3OCH3 Dimethyl ether 5.114 5.160 -0.046
CH3CCH propyne 5.512 5.550 -0.038
SiH4 Silane 4.741 4.777 -0.036
HCN Hydrogen cyanide 2.562 2.593 -0.032
HCN Hydrogen cyanide 2.562 2.593 -0.032
HBr hydrogen bromide 3.591 3.616 -0.025
H2O Water 1.478 1.501 -0.023
H2O Water 1.479 1.501 -0.022
CH2CHCHO Acrolein 6.359 6.379 -0.021
CH3CH2CHO Propanal 6.333 6.350 -0.017
N2O Nitrous oxide 2.982 2.998 -0.015
CH3F Methyl fluoride 2.540 2.540 0.000
C2H4 Ethylene 4.195 4.188 0.007
C2H4 Ethylene 4.195 4.188 0.007
CH3OH Methyl alcohol 3.220 3.210 0.010
CH3OH Methyl alcohol 3.220 3.210 0.010
CH2CO Ketene 4.416 4.400 0.017
O2 Oxygen diatomic 1.581 1.562 0.019
O2 Oxygen diatomic 1.582 1.562 0.020
CO Carbon monoxide 1.975 1.953 0.022
H2 Hydrogen diatomic 0.814 0.787 0.026
CH2Br2 dibromomethane 8.711 8.680 0.031
CHF3 Methane, trifluoro- 2.834 2.801 0.033
C2H5CN ethyl cyanide 6.274 6.240 0.034
C2H2 Acetylene 3.522 3.487 0.035
CH3F Methyl fluoride 2.580 2.540 0.040
NO Nitric oxide 1.744 1.698 0.045
CH3Cl Methyl chloride 4.463 4.416 0.047
CH3Cl Methyl chloride 4.463 4.416 0.048
Cl2 Chlorine diatomic 4.658 4.610 0.048
NF3 Nitrogen trifluoride 2.862 2.810 0.052
HF Hydrogen fluoride 0.854 0.800 0.054
CH3CH2SH ethanethiol 7.446 7.380 0.066
N2 Nitrogen diatomic 1.781 1.710 0.071
N2 Nitrogen diatomic 1.781 1.710 0.071
NH3 Ammonia 2.179 2.103 0.076
NH3 Ammonia 2.180 2.103 0.077
CH3CH2SH ethanethiol 7.463 7.380 0.083
CH4 Methane 2.534 2.448 0.086
CH4 Methane 2.534 2.448 0.086
C2H6 Ethane 4.322 4.226 0.096
C2H6 Ethane 4.323 4.226 0.097
CH3COCH3 Acetone 6.369 6.270 0.099
H2S Hydrogen sulfide 3.733 3.631 0.102
HCOOH Formic acid 3.423 3.319 0.104
HCl Hydrogen chloride 2.619 2.515 0.104
HCl Hydrogen chloride 2.619 2.515 0.104
CH2CHCH3 Propene 6.094 5.990 0.104
CF3Cl Methane, chlorotrifluoro- 4.763 4.650 0.113
OCS Carbonyl sulfide 5.205 5.090 0.115
F2 Fluorine diatomic 1.278 1.160 0.118
C4H4O Furan 7.359 7.230 0.129
CO2 Carbon dioxide 2.643 2.507 0.136
GeF4 Germanium tetrafluoride 4.189 4.050 0.139
CO2 Carbon dioxide 2.648 2.507 0.140
CF3Br Bromotrifluoromethane 5.794 5.650 0.144
C4H10O Ethoxy ethane 8.880 8.730 0.150
CH2CHCHO Acrolein 6.538 6.379 0.159
C3H7OH 1-Propanol 6.833 6.670 0.163
CH3CN Acetonitrile 4.443 4.280 0.163
CH3NH2 methyl amine 3.918 3.754 0.164
C2H5Br Ethyl bromide 7.462 7.280 0.181
HCOOH Formic acid 3.502 3.319 0.183
SO2 Sulfur dioxide 4.103 3.882 0.221
C3H8 Propane 6.152 5.921 0.231
C4H8O2 Ethyl acetate 8.862 8.620 0.242
C6H5CHO benzaldehyde 13.059 12.800 0.258
CF2Cl2 difluorodichloromethane 6.679 6.370 0.308
CH3SOCH3 Dimethyl sulfoxide 8.278 7.969 0.309
Br2 Bromine diatomic 6.751 6.431 0.320
CH3CHO Acetaldehyde 4.604 4.278 0.326
PH3 Phosphine 4.624 4.237 0.387
CH3SH Methanethiol 5.577 5.186 0.391
SO3 Sulfur trioxide 4.697 4.297 0.399
CHCl3 Chloroform 8.545 8.129 0.416
SF6 Sulfur Hexafluoride 4.920 4.490 0.430
GeH4 Germane 5.218 4.770 0.448
C6H6 Benzene 10.447 9.959 0.487
CH2CCH2 allene 6.190 5.690 0.500
PF5 Phosphorus pentafluoride 4.168 3.650 0.518
CCl4 Carbon tetrachloride 10.532 10.002 0.529
As4 Arsenic tetramer 17.945 17.293 0.652