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

Comparison of polarizabilities for B3LYPultrafine/6-311+G(3df,2p)

species name calculated experimental difference
NaLi lithium sodium 31.740 39.999 -8.260
SiH3Cl chlorosilane 6.174 9.113 -2.939
K Potassium atom 40.873 43.400 -2.527
CS2 Carbon disulfide 8.069 8.749 -0.680
C2H6O2S Dimethyl sulfone 7.883 8.401 -0.518
BCl3 Borane, trichloro- 8.262 8.700 -0.438
C2H4S Thiirane 6.494 6.910 -0.416
BrCN Cyanogen bromide 5.445 5.824 -0.378
N2O4 Dinitrogen tetroxide 6.152 6.495 -0.343
CH2Cl2 Methylene chloride 6.341 6.659 -0.319
CH3SCH3 Dimethyl sulfide 7.234 7.550 -0.316
C3H6 Cyclopropane 5.324 5.640 -0.316
C3H6 Cyclopropane 5.324 5.640 -0.316
Si2H6 disilane 9.106 9.410 -0.304
NH2CH2CH2CH3 1-Propanamine 7.407 7.700 -0.293
CH3Br methyl bromide 5.329 5.610 -0.281
C2H4O Ethylene oxide 4.155 4.431 -0.276
C4H10O Methyl propyl ether 8.598 8.860 -0.262
CH3OCH3 Dimethyl ether 4.917 5.160 -0.243
CH3CH2OH Ethanol 4.872 5.112 -0.241
HBr hydrogen bromide 3.376 3.616 -0.240
H2O Water 1.269 1.501 -0.232
H2O Water 1.270 1.501 -0.232
H2CO Formaldehyde 2.542 2.770 -0.227
H2CO Formaldehyde 2.542 2.770 -0.227
H2CO Formaldehyde 2.542 2.770 -0.227
NO2 Nitrogen dioxide 2.686 2.910 -0.224
C5H10O 3-Pentanone 9.706 9.930 -0.224
SiH4 Silane 4.560 4.777 -0.218
H2S Hydrogen sulfide 3.418 3.631 -0.213
CH3CH2CH2CH3 Butane 7.815 8.020 -0.205
CH2CO Ketene 4.195 4.400 -0.205
AsH3 Arsine 5.268 5.468 -0.200
CH2F2 Methane, difluoro- 2.561 2.761 -0.200
SO2 Sulfur dioxide 3.686 3.882 -0.196
SO2 Sulfur dioxide 3.686 3.882 -0.196
N2H4 Hydrazine 3.265 3.460 -0.195
CH3CCH propyne 5.355 5.550 -0.195
CH3CH2SH ethanethiol 7.188 7.380 -0.191
N2O Nitrous oxide 2.807 2.998 -0.191
N2O Nitrous oxide 2.807 2.998 -0.191
CH2CHCHO Acrolein 6.189 6.379 -0.190
H2 Hydrogen diatomic 0.603 0.787 -0.184
H2Se Hydrogen selenide 4.587 4.770 -0.183
Cl2 Chlorine diatomic 4.434 4.610 -0.176
CH3CH2CHO Propanal 6.175 6.350 -0.175
SO3 Sulfur trioxide 4.125 4.297 -0.173
CH3OH Methyl alcohol 3.045 3.210 -0.164
CH3OH Methyl alcohol 3.046 3.210 -0.164
C2H4 Ethylene 4.025 4.188 -0.163
C2H4 Ethylene 4.025 4.188 -0.163
B2H6 Diborane 4.961 5.115 -0.154
NH3 Ammonia 1.949 2.103 -0.153
NH3 Ammonia 1.950 2.103 -0.153
B2H6 Diborane 4.962 5.115 -0.153
OCS Carbonyl sulfide 4.941 5.090 -0.149
CH3Cl Methyl chloride 4.272 4.416 -0.144
CH3Cl Methyl chloride 4.273 4.416 -0.143
CH3CH2SH ethanethiol 7.242 7.380 -0.138
CH2Br2 dibromomethane 8.556 8.680 -0.124
C2H2 Acetylene 3.376 3.487 -0.111
HCN Hydrogen cyanide 2.482 2.593 -0.111
HCN Hydrogen cyanide 2.483 2.593 -0.111
C2H2 Acetylene 3.376 3.487 -0.110
HCl Hydrogen chloride 2.411 2.515 -0.103
HCl Hydrogen chloride 2.411 2.515 -0.103
NF3 Nitrogen trifluoride 2.709 2.810 -0.101
CH3F Methyl fluoride 2.440 2.540 -0.100
C2H5CN ethyl cyanide 6.146 6.240 -0.094
HF Hydrogen fluoride 0.707 0.800 -0.094
CH3NO2 Methane, nitro- 4.708 4.800 -0.092
CHF3 Methane, trifluoro- 2.710 2.801 -0.090
O2 Oxygen diatomic 1.479 1.562 -0.083
O2 Oxygen diatomic 1.479 1.562 -0.083
C4H4O Furan 7.152 7.230 -0.078
BF3 Borane, trifluoro- 2.345 2.420 -0.074
C4H10O Ethoxy ethane 8.658 8.730 -0.072
C2H6 Ethane 4.167 4.226 -0.060
C2H6 Ethane 4.167 4.226 -0.059
CH3SOCH3 Dimethyl sulfoxide 7.913 7.969 -0.056
NO Nitric oxide 1.644 1.698 -0.054
NO Nitric oxide 1.644 1.698 -0.054
CH2CHCH3 Propene 5.939 5.990 -0.050
CH2CHCH3 Propene 5.940 5.990 -0.050
HCOOH Formic acid 3.270 3.319 -0.049
HCOOH Formic acid 3.270 3.319 -0.049
CH3COCH3 Acetone 6.230 6.270 -0.040
CH3NH2 methyl amine 3.716 3.754 -0.037
CH4 Methane 2.415 2.448 -0.033
CH4 Methane 2.416 2.448 -0.032
GeF4 Germanium tetrafluoride 4.020 4.050 -0.030
P Phosphorus atom 3.600 3.630 -0.030
F2 Fluorine diatomic 1.134 1.160 -0.027
CO2 Carbon dioxide 2.483 2.507 -0.024
CO2 Carbon dioxide 2.483 2.507 -0.024
CO Carbon monoxide 1.931 1.953 -0.022
C3H7OH 1-Propanol 6.648 6.670 -0.022
HCOOC2H5 Ethyl formate 6.859 6.880 -0.021
C6H5CHO benzaldehyde 12.780 12.800 -0.020
CH2CHCHO Acrolein 6.367 6.379 -0.012
SF6 Sulfur Hexafluoride 4.478 4.490 -0.012
CF3Cl Methane, chlorotrifluoro- 4.644 4.650 -0.006
CH2CHCH2CH3 1-Butene 7.828 7.830 -0.002
HCOOH Formic acid 3.339 3.319 0.020
C2H5Br Ethyl bromide 7.300 7.280 0.020
N2 Nitrogen diatomic 1.731 1.710 0.021
N2 Nitrogen diatomic 1.731 1.710 0.021
CF3Br Bromotrifluoromethane 5.679 5.650 0.029
C4H8O2 Ethyl acetate 8.666 8.620 0.046
CH3CN Acetonitrile 4.334 4.280 0.055
C3H8 Propane 5.985 5.921 0.063
C3H8 Propane 5.985 5.921 0.063
C4H5N Pyrrole 8.005 7.940 0.065
Br2 Bromine diatomic 6.516 6.431 0.085
PH3 Phosphine 4.341 4.237 0.105
PH3 Phosphine 4.343 4.237 0.107
CH3SH Methanethiol 5.302 5.186 0.116
C3H6O3 1,3,5-Trioxane 7.177 7.020 0.158
PF5 Phosphorus pentafluoride 3.818 3.650 0.168
CH3CHO Acetaldehyde 4.460 4.278 0.182
CF2Cl2 difluorodichloromethane 6.577 6.370 0.206
C6H6 Benzene 10.169 9.959 0.210
CH2CCH2 allene 5.991 5.690 0.301
CHCl3 Chloroform 8.437 8.129 0.307
GeH4 Germane 5.185 4.770 0.415
GeH4 Germane 5.187 4.770 0.417
As4 Arsenic tetramer 17.727 17.293 0.434
CCl4 Carbon tetrachloride 10.474 10.002 0.471
C3F6 hexafluoropropene 6.422 5.838 0.583
N2 Nitrogen diatomic 2.729 1.710 1.019
CaO Calcium monoxide 6.795 2.841 3.954