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 MP2/6-311+G(3df,2p)

species name calculated experimental difference
NO2 Nitrogen dioxide -26.632 2.910 -29.542
N2 Nitrogen diatomic -4.151 1.710 -5.861
NaLi lithium sodium 36.185 39.999 -3.814
SiH3Cl chlorosilane 5.935 9.113 -3.178
Si2H6 disilane 8.715 9.410 -0.695
C2H6O2S Dimethyl sulfone 7.721 8.401 -0.680
BCl3 Borane, trichloro- 8.021 8.700 -0.679
C2H4S Thiirane 6.351 6.910 -0.559
CH2Cl2 Methylene chloride 6.111 6.659 -0.549
CH3SCH3 Dimethyl sulfide 7.014 7.550 -0.536
C4H10O Methyl propyl ether 8.326 8.860 -0.534
BrCN Cyanogen bromide 5.314 5.824 -0.510
NH2CH2CH2CH3 1-Propanamine 7.191 7.700 -0.509
CH2Br2 dibromomethane 8.183 8.680 -0.497
C5H10O 3-Pentanone 9.435 9.930 -0.495
GeF4 Germanium tetrafluoride 3.561 4.050 -0.489
CS2 Carbon disulfide 8.267 8.749 -0.481
CH3Br methyl bromide 5.146 5.610 -0.464
SiH4 Silane 4.341 4.777 -0.437
CH3CH2CH2CH3 Butane 7.593 8.020 -0.426
CH3CH2SH ethanethiol 6.967 7.380 -0.413
C3H6 Cyclopropane 5.236 5.640 -0.404
C3H6 Cyclopropane 5.237 5.640 -0.403
CH3OCH3 Dimethyl ether 4.757 5.160 -0.403
CH3CCH propyne 5.156 5.550 -0.394
CH2CHCHO Acrolein 5.995 6.379 -0.384
CH3CH2SH ethanethiol 6.999 7.380 -0.381
CH3CH2OH Ethanol 4.735 5.112 -0.378
HBr hydrogen bromide 3.261 3.616 -0.355
CH3CH2CHO Propanal 5.995 6.350 -0.354
C4H10O Ethoxy ethane 8.383 8.730 -0.347
C2H4O Ethylene oxide 4.089 4.431 -0.342
AsH3 Arsine 5.135 5.468 -0.333
H2Se Hydrogen selenide 4.441 4.770 -0.329
H2S Hydrogen sulfide 3.312 3.631 -0.319
Cl2 Chlorine diatomic 4.300 4.610 -0.310
B2H6 Diborane 4.823 5.115 -0.292
B2H6 Diborane 4.824 5.115 -0.292
H2CO Formaldehyde 2.484 2.770 -0.285
C2H4 Ethylene 3.903 4.188 -0.285
C2H4 Ethylene 3.903 4.188 -0.285
H2CO Formaldehyde 2.485 2.770 -0.285
H2CO Formaldehyde 2.485 2.770 -0.284
CH2F2 Methane, difluoro- 2.478 2.761 -0.283
CH3SOCH3 Dimethyl sulfoxide 7.688 7.969 -0.282
O2 Oxygen diatomic 1.287 1.562 -0.274
O2 Oxygen diatomic 1.287 1.562 -0.274
CH3Cl Methyl chloride 4.147 4.416 -0.269
CH3Cl Methyl chloride 4.147 4.416 -0.269
CH2CHCH2CH3 1-Butene 7.562 7.830 -0.268
N2H4 Hydrazine 3.193 3.460 -0.267
C2H5CN ethyl cyanide 5.974 6.240 -0.266
C2H5Br Ethyl bromide 7.016 7.280 -0.264
CH2CHCH3 Propene 5.736 5.990 -0.254
H2O Water 1.248 1.501 -0.253
H2O Water 1.248 1.501 -0.253
CH3OH Methyl alcohol 2.966 3.210 -0.244
CH3OH Methyl alcohol 2.966 3.210 -0.243
P Phosphorus atom 3.397 3.630 -0.233
NF3 Nitrogen trifluoride 2.587 2.810 -0.222
C2H2 Acetylene 3.269 3.487 -0.218
C2H2 Acetylene 3.269 3.487 -0.218
CH2CHCHO Acrolein 6.162 6.379 -0.217
CH3COCH3 Acetone 6.053 6.270 -0.216
C3H7OH 1-Propanol 6.460 6.670 -0.210
H2 Hydrogen diatomic 0.580 0.787 -0.208
NO Nitric oxide 1.491 1.698 -0.207
C6H5CHO benzaldehyde 12.597 12.800 -0.203
NH3 Ammonia 1.903 2.103 -0.199
NH3 Ammonia 1.904 2.103 -0.199
CF3Br Bromotrifluoromethane 5.452 5.650 -0.199
C4H4O Furan 7.042 7.230 -0.188
CHF3 Methane, trifluoro- 2.620 2.801 -0.181
SF6 Sulfur Hexafluoride 4.310 4.490 -0.180
HCl Hydrogen chloride 2.337 2.515 -0.178
HCl Hydrogen chloride 2.337 2.515 -0.177
C2H6 Ethane 4.053 4.226 -0.173
CH3F Methyl fluoride 2.369 2.540 -0.171
CF3Cl Methane, chlorotrifluoro- 4.479 4.650 -0.171
HCN Hydrogen cyanide 2.424 2.593 -0.169
HCN Hydrogen cyanide 2.424 2.593 -0.169
HCOOC2H5 Ethyl formate 6.714 6.880 -0.166
C4H8O2 Ethyl acetate 8.459 8.620 -0.161
CH2CO Ketene 4.245 4.400 -0.155
CH3NH2 methyl amine 3.620 3.754 -0.134
Br2 Bromine diatomic 6.302 6.431 -0.130
SO2 Sulfur dioxide 3.758 3.882 -0.125
SO2 Sulfur dioxide 3.758 3.882 -0.124
F Fluorine atom 0.438 0.557 -0.119
HF Hydrogen fluoride 0.689 0.800 -0.112
CH3NO2 Methane, nitro- 4.688 4.800 -0.112
HF Hydrogen fluoride 0.689 0.800 -0.111
C3H8 Propane 5.816 5.921 -0.106
C3H8 Propane 5.816 5.921 -0.105
CH4 Methane 2.344 2.448 -0.104
N2O Nitrous oxide 2.896 2.998 -0.102
N2O Nitrous oxide 2.897 2.998 -0.100
HCOOH Formic acid 3.227 3.319 -0.092
HCOOH Formic acid 3.227 3.319 -0.092
F2 Fluorine diatomic 1.070 1.160 -0.091
SO3 Sulfur trioxide 4.210 4.297 -0.087
CH3CN Acetonitrile 4.214 4.280 -0.066
C3H6O3 1,3,5-Trioxane 6.970 7.020 -0.050
CF2Cl2 difluorodichloromethane 6.324 6.370 -0.047
CH3SH Methanethiol 5.146 5.186 -0.041
OCS Carbonyl sulfide 5.053 5.090 -0.037
HCOOH Formic acid 3.283 3.319 -0.036
PH3 Phosphine 4.205 4.237 -0.032
PH3 Phosphine 4.207 4.237 -0.030
CHCl3 Chloroform 8.100 8.129 -0.029
CO Carbon monoxide 1.933 1.953 -0.020
N2 Nitrogen diatomic 1.694 1.710 -0.017
N2 Nitrogen diatomic 1.694 1.710 -0.016
C4H5N Pyrrole 7.938 7.940 -0.002
CH3CHO Acetaldehyde 4.325 4.278 0.047
PF5 Phosphorus pentafluoride 3.700 3.650 0.050
CCl4 Carbon tetrachloride 10.054 10.002 0.052
CO2 Carbon dioxide 2.576 2.507 0.068
CO2 Carbon dioxide 2.576 2.507 0.068
CH2CCH2 allene 5.795 5.690 0.105
C6H6 Benzene 10.106 9.959 0.146
GeH4 Germane 4.955 4.770 0.184
GeH4 Germane 4.955 4.770 0.185
C3F6 hexafluoropropene 6.197 5.838 0.358
As4 Arsenic tetramer 17.785 17.293 0.492
CaO Calcium monoxide 8.411 2.841 5.570