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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

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

species name calculated experimental difference
NaLi lithium sodium 33.167 39.999 -6.832
SiH3Cl chlorosilane 6.423 9.113 -2.690
CS2 Carbon disulfide 8.120 8.749 -0.629
C2H4S Thiirane 6.631 6.910 -0.279
BrCN Cyanogen bromide 5.628 5.824 -0.196
BCl3 Borane, trichloro- 8.514 8.700 -0.186
CH3Br methyl bromide 5.432 5.610 -0.178
H2 Hydrogen diatomic 0.619 0.787 -0.168
H2O Water 1.335 1.501 -0.166
H2O Water 1.335 1.501 -0.166
HBr hydrogen bromide 3.451 3.616 -0.165
CH2Cl2 Methylene chloride 6.501 6.659 -0.158
Cl2 Chlorine diatomic 4.470 4.610 -0.140
NO2 Nitrogen dioxide 2.773 2.910 -0.138
C3H6 Cyclopropane 5.506 5.640 -0.134
C3H6 Cyclopropane 5.506 5.640 -0.134
H2S Hydrogen sulfide 3.497 3.631 -0.133
H2CO Formaldehyde 2.652 2.770 -0.117
H2CO Formaldehyde 2.653 2.770 -0.117
C2H4O Ethylene oxide 4.322 4.431 -0.109
N2O Nitrous oxide 2.894 2.998 -0.104
N2O Nitrous oxide 2.894 2.998 -0.104
CH3SCH3 Dimethyl sulfide 7.449 7.550 -0.101
C2H6O2S Dimethyl sulfone 8.312 8.401 -0.089
AsH3 Arsine 5.391 5.468 -0.077
H2Se Hydrogen selenide 4.694 4.770 -0.076
CH2CO Ketene 4.324 4.400 -0.076
C2H4 Ethylene 4.112 4.188 -0.076
C2H4 Ethylene 4.112 4.188 -0.076
OCS Carbonyl sulfide 5.030 5.090 -0.060
NH3 Ammonia 2.044 2.103 -0.059
NH3 Ammonia 2.044 2.103 -0.059
HF Hydrogen fluoride 0.742 0.800 -0.058
HCl Hydrogen chloride 2.461 2.515 -0.053
HCl Hydrogen chloride 2.461 2.515 -0.053
CH2F2 Methane, difluoro- 2.708 2.761 -0.053
CH3Cl Methyl chloride 4.364 4.416 -0.052
CH3Cl Methyl chloride 4.364 4.416 -0.052
O2 Oxygen diatomic 1.513 1.562 -0.049
O2 Oxygen diatomic 1.513 1.562 -0.049
N2H4 Hydrazine 3.423 3.460 -0.037
HCN Hydrogen cyanide 2.558 2.593 -0.035
HCN Hydrogen cyanide 2.558 2.593 -0.035
C2H2 Acetylene 3.455 3.487 -0.032
C2H2 Acetylene 3.455 3.487 -0.032
SO2 Sulfur dioxide 3.856 3.882 -0.027
SO2 Sulfur dioxide 3.856 3.882 -0.026
CH3OH Methyl alcohol 3.184 3.210 -0.026
CH3OH Methyl alcohol 3.184 3.210 -0.026
CH3CH2OH Ethanol 5.101 5.112 -0.012
N2O4 Dinitrogen tetroxide 6.487 6.495 -0.008
F2 Fluorine diatomic 1.160 1.160 -0.001
CH3OCH3 Dimethyl ether 5.159 5.160 -0.000
CH3CCH propyne 5.552 5.550 0.002
SiH4 Silane 4.785 4.777 0.008
CH3F Methyl fluoride 2.549 2.540 0.009
NO Nitric oxide 1.708 1.698 0.009
NO Nitric oxide 1.708 1.698 0.009
CH3CH2SH ethanethiol 7.412 7.380 0.032
P Phosphorus atom 3.671 3.630 0.041
CO Carbon monoxide 2.004 1.953 0.051
CH4 Methane 2.499 2.448 0.051
CH4 Methane 2.500 2.448 0.052
CH2CHCHO Acrolein 6.434 6.379 0.055
B2H6 Diborane 5.171 5.115 0.056
B2H6 Diborane 5.171 5.115 0.056
SO3 Sulfur trioxide 4.360 4.297 0.063
NH2CH2CH2CH3 1-Propanamine 7.766 7.700 0.066
N2 Nitrogen diatomic 1.782 1.710 0.072
N2 Nitrogen diatomic 1.782 1.710 0.072
CO2 Carbon dioxide 2.585 2.507 0.078
CO2 Carbon dioxide 2.585 2.507 0.078
NF3 Nitrogen trifluoride 2.896 2.810 0.087
CHF3 Methane, trifluoro- 2.890 2.801 0.089
C2H6 Ethane 4.317 4.226 0.091
C2H6 Ethane 4.317 4.226 0.091
CH2Br2 dibromomethane 8.774 8.680 0.094
BF3 Borane, trifluoro- 2.518 2.420 0.098
CH3CH2SH ethanethiol 7.489 7.380 0.109
CH3NO2 Methane, nitro- 4.917 4.800 0.117
CH3CH2CH2CH3 Butane 8.142 8.020 0.123
CH3NH2 methyl amine 3.878 3.754 0.124
Si2H6 disilane 9.545 9.410 0.135
C4H4O Furan 7.367 7.230 0.138
CH3CH2CHO Propanal 6.491 6.350 0.141
Br2 Bromine diatomic 6.573 6.431 0.142
CH2CHCH3 Propene 6.134 5.990 0.144
CH2CHCH3 Propene 6.135 5.990 0.145
HCOOH Formic acid 3.465 3.319 0.146
HCOOH Formic acid 3.465 3.319 0.146
C2H5CN ethyl cyanide 6.397 6.240 0.157
C4H10O Methyl propyl ether 9.018 8.860 0.158
CF3Cl Methane, chlorotrifluoro- 4.861 4.650 0.211
PH3 Phosphine 4.449 4.237 0.212
PH3 Phosphine 4.451 4.237 0.214
CH2CHCHO Acrolein 6.605 6.379 0.226
CH3CN Acetonitrile 4.507 4.280 0.227
C2H5Br Ethyl bromide 7.513 7.280 0.233
HCOOH Formic acid 3.555 3.319 0.236
CH3SH Methanethiol 5.435 5.186 0.248
C5H10O 3-Pentanone 10.184 9.930 0.254
CF3Br Bromotrifluoromethane 5.930 5.650 0.280
CH2CHCH2CH3 1-Butene 8.115 7.830 0.285
C4H5N Pyrrole 8.228 7.940 0.288
C3H7OH 1-Propanol 6.958 6.670 0.289
CH3COCH3 Acetone 6.564 6.270 0.295
C3H8 Propane 6.226 5.921 0.304
C3H8 Propane 6.226 5.921 0.304
GeF4 Germanium tetrafluoride 4.374 4.050 0.324
SF6 Sulfur Hexafluoride 4.817 4.490 0.327
HCOOC2H5 Ethyl formate 7.214 6.880 0.334
CH3SOCH3 Dimethyl sulfoxide 8.307 7.969 0.338
C4H10O Ethoxy ethane 9.089 8.730 0.360
CH3CHO Acetaldehyde 4.706 4.278 0.428
CH2CCH2 allene 6.127 5.690 0.437
CF2Cl2 difluorodichloromethane 6.821 6.370 0.451
C6H6 Benzene 10.414 9.959 0.455
C6H5CHO benzaldehyde 13.257 12.800 0.457
As4 Arsenic tetramer 17.753 17.293 0.460
PF5 Phosphorus pentafluoride 4.123 3.650 0.473
C4H8O2 Ethyl acetate 9.120 8.620 0.500
CHCl3 Chloroform 8.677 8.129 0.548
C3H6O3 1,3,5-Trioxane 7.592 7.020 0.573
GeH4 Germane 5.384 4.770 0.614
GeH4 Germane 5.387 4.770 0.617
N2 Nitrogen diatomic 2.439 1.710 0.729
CCl4 Carbon tetrachloride 10.771 10.002 0.769
C3F6 hexafluoropropene 6.824 5.838 0.986
CaO Calcium monoxide 7.496 2.841 4.655
K Potassium atom 48.542 43.400 5.142