National Institute of Standards and Technology
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 MP2=FULL/aug-cc-pVQZ

species name calculated experimental difference
N2 Nitrogen diatomic -4.643 1.710 -6.353
NaLi lithium sodium 33.945 39.999 -6.054
SiH3Cl chlorosilane 6.065 9.113 -3.048
NO2 Nitrogen dioxide 1.337 2.910 -1.574
NO2 Nitrogen dioxide 1.337 2.910 -1.573
BeH2 beryllium dihydride 2.864 4.340 -1.476
O3 Ozone 2.335 3.079 -0.745
PBr3 Phosphorus tribromide 13.719 14.380 -0.661
Si2H6 disilane 8.783 9.410 -0.626
BCl3 Borane, trichloro- 8.139 8.700 -0.561
AsH3 Arsine 5.030 5.468 -0.438
H2+ Hydrogen cation 0.032 0.469 -0.437
BrCN Cyanogen bromide 5.401 5.824 -0.423
C2H4S Thiirane 6.543 6.910 -0.367
CH2Cl2 Methylene chloride 6.309 6.659 -0.351
C3H6 Cyclopropane 5.299 5.640 -0.341
CH3SCH3 Dimethyl sulfide 7.209 7.550 -0.341
SiH4 Silane 4.446 4.777 -0.332
SiH4 Silane 4.446 4.777 -0.332
CH2Br2 dibromomethane 8.350 8.680 -0.330
CH2CHCHO Acrolein 6.057 6.379 -0.322
CH3CCH propyne 5.241 5.550 -0.309
B2H6 Diborane 4.813 5.115 -0.302
B2H6 Diborane 4.814 5.115 -0.302
CH3Br methyl bromide 5.323 5.610 -0.287
CH3CH2CHO Propanal 6.074 6.350 -0.276
CH3OCH3 Dimethyl ether 4.886 5.160 -0.274
CS2 Carbon disulfide 8.481 8.749 -0.268
CH3CH2OH Ethanol 4.855 5.112 -0.257
H2Se Hydrogen selenide 4.513 4.770 -0.257
C2H4O Ethylene oxide 4.178 4.431 -0.252
C2N2 Cyanogen 4.777 5.015 -0.238
Cl2CS Thiophosgene 9.340 9.573 -0.233
C2H5CN ethyl cyanide 6.018 6.240 -0.222
CH3CH2SH ethanethiol 7.171 7.380 -0.208
CH3CH2SH ethanethiol 7.181 7.380 -0.198
C2H4 Ethylene 3.995 4.188 -0.193
C2H4 Ethylene 3.995 4.188 -0.193
O2 Oxygen diatomic 1.372 1.562 -0.190
O2 Oxygen diatomic 1.372 1.562 -0.190
CH2CHCH3 Propene 5.802 5.990 -0.188
GeF4 Germanium tetrafluoride 3.865 4.050 -0.185
CH2F2 Methane, difluoro- 2.583 2.761 -0.178
H2CO Formaldehyde 2.598 2.770 -0.171
H2CO Formaldehyde 2.599 2.770 -0.170
CH3COCH3 Acetone 6.109 6.270 -0.161
CH2CHCHO Acrolein 6.223 6.379 -0.156
CH3SOCH3 Dimethyl sulfoxide 7.816 7.969 -0.154
C4H4O Furan 7.077 7.230 -0.153
O2 Oxygen diatomic 1.412 1.562 -0.149
C2H5Br Ethyl bromide 7.137 7.280 -0.143
C2H2 Acetylene 3.352 3.487 -0.134
C2H2 Acetylene 3.353 3.487 -0.133
HCN Hydrogen cyanide 2.464 2.593 -0.130
HCN Hydrogen cyanide 2.464 2.593 -0.130
HBr hydrogen bromide 3.498 3.616 -0.118
NO Nitric oxide 1.581 1.698 -0.117
NO Nitric oxide 1.581 1.698 -0.117
CH3OH Methyl alcohol 3.093 3.210 -0.116
CH3OH Methyl alcohol 3.093 3.210 -0.116
NF3 Nitrogen trifluoride 2.699 2.810 -0.111
CH3Cl Methyl chloride 4.320 4.416 -0.096
CH3Cl Methyl chloride 4.320 4.416 -0.096
As4 Arsenic tetramer 17.200 17.293 -0.093
Cl2 Chlorine diatomic 4.522 4.610 -0.088
CHF3 Methane, trifluoro- 2.715 2.801 -0.086
CF3Br Bromotrifluoromethane 5.566 5.650 -0.084
CH2CO Ketene 4.315 4.400 -0.084
N2H4 Hydrazine 3.377 3.460 -0.083
C2H6 Ethane 4.146 4.226 -0.081
C2H6 Ethane 4.146 4.226 -0.081
H2O Water 1.428 1.501 -0.073
H2O Water 1.428 1.501 -0.073
CH3F Methyl fluoride 2.471 2.540 -0.069
CH3F Methyl fluoride 2.472 2.540 -0.068
CF3Cl Methane, chlorotrifluoro- 4.601 4.650 -0.049
SF6 Sulfur Hexafluoride 4.445 4.490 -0.045
N2O Nitrous oxide 2.958 2.998 -0.040
CH4 Methane 2.422 2.448 -0.026
CH4 Methane 2.423 2.448 -0.025
H2 Hydrogen diatomic 0.764 0.787 -0.023
F Fluorine atom 0.535 0.557 -0.022
C3H8 Propane 5.901 5.921 -0.021
C3H8 Propane 5.901 5.921 -0.021
CH3CN Acetonitrile 4.261 4.280 -0.018
CH3NO2 Methane, nitro- 4.789 4.800 -0.011
NH3 Ammonia 2.094 2.103 -0.009
NH3 Ammonia 2.095 2.103 -0.008
HCOOH Formic acid 3.318 3.319 -0.001
HCOOH Formic acid 3.318 3.319 -0.001
H2S Hydrogen sulfide 3.629 3.631 -0.001
H2S Hydrogen sulfide 3.630 3.631 -0.001
CO Carbon monoxide 1.955 1.953 0.002
N2 Nitrogen diatomic 1.718 1.710 0.008
N2 Nitrogen diatomic 1.718 1.710 0.008
N2 Nitrogen diatomic 1.718 1.710 0.008
CH3NH2 methyl amine 3.763 3.754 0.010
CH3NH2 methyl amine 3.763 3.754 0.010
SO2 Sulfur dioxide 3.893 3.882 0.010
HF Hydrogen fluoride 0.824 0.800 0.024
F2 Fluorine diatomic 1.188 1.160 0.028
GeH4 Germane 4.808 4.770 0.038
CHONH2 formamide 4.131 4.080 0.052
HCl Hydrogen chloride 2.567 2.515 0.052
HCl Hydrogen chloride 2.567 2.515 0.053
SO3 Sulfur trioxide 4.358 4.297 0.061
HCOOH Formic acid 3.382 3.319 0.063
Br2 Bromine diatomic 6.512 6.431 0.081
P Phosphorus atom 3.713 3.630 0.083
CF2Cl2 difluorodichloromethane 6.466 6.370 0.095
OCS Carbonyl sulfide 5.203 5.090 0.113
CH3CHO Acetaldehyde 4.406 4.278 0.128
CO2 Carbon dioxide 2.642 2.507 0.135
CO2 Carbon dioxide 2.642 2.507 0.135
CHCl3 Chloroform 8.283 8.129 0.153
PF5 Phosphorus pentafluoride 3.811 3.650 0.161
CH2CCH2 allene 5.872 5.690 0.182
CH3SH Methanethiol 5.386 5.186 0.200
CH3SH Methanethiol 5.386 5.186 0.200
CCl4 Carbon tetrachloride 10.208 10.002 0.206
PH3 Phosphine 4.447 4.237 0.210
PH3 Phosphine 4.448 4.237 0.212
Li Lithium atom 24.805 24.330 0.475
Be Beryllium atom 6.233 5.600 0.633