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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 MP2/aug-cc-pVQZ

species name calculated experimental difference
NO2 Nitrogen dioxide -17.367 2.910 -20.277
NO2 Nitrogen dioxide -15.657 2.910 -18.568
N2 Nitrogen diatomic -4.343 1.710 -6.053
NaLi lithium sodium 36.130 39.999 -3.869
NaLi lithium sodium 36.153 39.999 -3.847
SiH3Cl chlorosilane 6.131 9.113 -2.982
BeH2 beryllium dihydride 2.879 4.340 -1.462
O3 Ozone 2.334 3.079 -0.745
PBr3 Phosphorus tribromide 13.735 14.380 -0.645
BCl3 Borane, trichloro- 8.160 8.700 -0.540
Si2H6 disilane 8.924 9.410 -0.485
BrCN Cyanogen bromide 5.406 5.824 -0.417
AsH3 Arsine 5.116 5.468 -0.352
C2H4S Thiirane 6.576 6.910 -0.334
CH2Cl2 Methylene chloride 6.330 6.659 -0.329
CH2Br2 dibromomethane 8.359 8.680 -0.321
CH3SCH3 Dimethyl sulfide 7.242 7.550 -0.308
C3H6 Cyclopropane 5.338 5.640 -0.302
CH2CHCHO Acrolein 6.092 6.379 -0.288
CH3Br methyl bromide 5.333 5.610 -0.277
CH3CCH propyne 5.276 5.550 -0.274
SiH4 Silane 4.510 4.777 -0.267
SiH4 Silane 4.510 4.777 -0.267
B2H6 Diborane 4.849 5.115 -0.266
B2H6 Diborane 4.849 5.115 -0.266
CS2 Carbon disulfide 8.498 8.749 -0.250
CH3OCH3 Dimethyl ether 4.910 5.160 -0.250
H2Se Hydrogen selenide 4.522 4.770 -0.249
CH3CH2CHO Propanal 6.111 6.350 -0.238
CH3CH2OH Ethanol 4.884 5.112 -0.229
C2H4O Ethylene oxide 4.205 4.431 -0.226
Cl2CS Thiophosgene 9.362 9.573 -0.211
C2N2 Cyanogen 4.805 5.015 -0.210
O2 Oxygen diatomic 1.371 1.562 -0.191
O2 Oxygen diatomic 1.371 1.562 -0.191
C2H5CN ethyl cyanide 6.057 6.240 -0.183
C2H4 Ethylene 4.018 4.188 -0.170
C2H4 Ethylene 4.018 4.188 -0.170
CH3CH2SH ethanethiol 7.214 7.380 -0.166
CH2F2 Methane, difluoro- 2.595 2.761 -0.166
H2CO Formaldehyde 2.610 2.770 -0.160
H2CO Formaldehyde 2.611 2.770 -0.159
CH2CHCH3 Propene 5.836 5.990 -0.154
O2 Oxygen diatomic 1.414 1.562 -0.148
NO Nitric oxide 1.572 1.698 -0.126
HBr hydrogen bromide 3.492 3.616 -0.123
CH2CHCHO Acrolein 6.256 6.379 -0.123
GeF4 Germanium tetrafluoride 3.928 4.050 -0.122
CH3COCH3 Acetone 6.149 6.270 -0.120
HCN Hydrogen cyanide 2.477 2.593 -0.116
HCN Hydrogen cyanide 2.477 2.593 -0.116
C2H5Br Ethyl bromide 7.165 7.280 -0.115
C2H2 Acetylene 3.375 3.487 -0.112
C2H2 Acetylene 3.376 3.487 -0.111
CH3SOCH3 Dimethyl sulfoxide 7.861 7.969 -0.108
C4H4O Furan 7.127 7.230 -0.103
CH3OH Methyl alcohol 3.109 3.210 -0.100
CH3OH Methyl alcohol 3.110 3.210 -0.100
NF3 Nitrogen trifluoride 2.713 2.810 -0.096
Cl2 Chlorine diatomic 4.527 4.610 -0.083
CH3Cl Methyl chloride 4.337 4.416 -0.079
CH3Cl Methyl chloride 4.337 4.416 -0.079
CHF3 Methane, trifluoro- 2.728 2.801 -0.073
CF3Br Bromotrifluoromethane 5.582 5.650 -0.068
H2O Water 1.433 1.501 -0.068
H2O Water 1.434 1.501 -0.068
N2H4 Hydrazine 3.395 3.460 -0.065
CH3F Methyl fluoride 2.483 2.540 -0.056
C2H6 Ethane 4.171 4.226 -0.055
CH3F Methyl fluoride 2.485 2.540 -0.055
C2H6 Ethane 4.171 4.226 -0.055
As4 Arsenic tetramer 17.260 17.293 -0.034
CF3Cl Methane, chlorotrifluoro- 4.620 4.650 -0.030
N2O Nitrous oxide 2.974 2.998 -0.024
H2 Hydrogen diatomic 0.764 0.787 -0.023
H2 Hydrogen diatomic 0.764 0.787 -0.023
CH4 Methane 2.435 2.448 -0.013
NH3 Ammonia 2.104 2.103 0.001
NH3 Ammonia 2.104 2.103 0.002
H2S Hydrogen sulfide 3.635 3.631 0.004
H2S Hydrogen sulfide 3.635 3.631 0.005
CO Carbon monoxide 1.963 1.953 0.010
HCOOH Formic acid 3.333 3.319 0.014
N2 Nitrogen diatomic 1.725 1.710 0.015
N2 Nitrogen diatomic 1.725 1.710 0.015
N2 Nitrogen diatomic 1.725 1.710 0.015
CH3NO2 Methane, nitro- 4.816 4.800 0.016
C3H8 Propane 5.939 5.921 0.018
C3H8 Propane 5.940 5.921 0.018
HF Hydrogen fluoride 0.826 0.800 0.026
SO2 Sulfur dioxide 3.909 3.882 0.027
CH3NH2 methyl amine 3.784 3.754 0.030
CH3NH2 methyl amine 3.784 3.754 0.030
F2 Fluorine diatomic 1.191 1.160 0.031
HCl Hydrogen chloride 2.569 2.515 0.054
Br2 Bromine diatomic 6.503 6.431 0.072
CHONH2 formamide 4.153 4.080 0.073
H Hydrogen atom 0.747 0.667 0.080
SO3 Sulfur trioxide 4.383 4.297 0.085
P Phosphorus atom 3.720 3.630 0.090
CF2Cl2 difluorodichloromethane 6.490 6.370 0.119
OCS Carbonyl sulfide 5.219 5.090 0.129
CO2 Carbon dioxide 2.656 2.507 0.148
CO2 Carbon dioxide 2.656 2.507 0.148
GeH4 Germane 4.922 4.770 0.151
CH3CHO Acetaldehyde 4.430 4.278 0.152
CHCl3 Chloroform 8.309 8.129 0.180
PF5 Phosphorus pentafluoride 3.846 3.650 0.196
CH2CCH2 allene 5.909 5.690 0.219
CH3SH Methanethiol 5.406 5.186 0.220
CH3SH Methanethiol 5.406 5.186 0.220
C6H6 Benzene 10.188 9.959 0.229
PH3 Phosphine 4.475 4.237 0.239
CCl4 Carbon tetrachloride 10.242 10.002 0.239
PH3 Phosphine 4.476 4.237 0.240
Be Beryllium atom 6.281 5.600 0.681
H2+ Hydrogen cation 8.202 0.469 7.732