National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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III.G.11.

Comparison of polarizabilities for HF/cc-pVQZ

species name calculated experimental difference
NaLi lithium sodium 36.456 39.999 -3.543
PBr3 Phosphorus tribromide 12.680 14.380 -1.700
CS2 Carbon disulfide 7.577 8.749 -1.172
CH2Cl2 Methylene chloride 5.536 6.659 -1.123
C3H7NO dimethylformamide 6.743 7.809 -1.066
C3H7NO dimethylformamide 6.743 7.809 -1.066
CH3CH2Cl Ethyl chloride 5.569 6.590 -1.021
GeF4 Germanium tetrafluoride 3.036 4.050 -1.014
Si2H6 disilane 8.414 9.410 -0.996
BrCN Cyanogen bromide 4.848 5.824 -0.976
CH3SCH3 Dimethyl sulfide 6.589 7.550 -0.961
C2H4S Thiirane 5.955 6.910 -0.954
CH3CH2NH2 Ethylamine 5.015 5.870 -0.855
CH3CH2SH ethanethiol 6.530 7.380 -0.850
CH3CH2CH2CH3 Butane 7.213 8.020 -0.807
H2Se Hydrogen selenide 3.989 4.770 -0.781
SO2 Sulfur dioxide 3.120 3.882 -0.762
Cl2 Chlorine diatomic 3.852 4.610 -0.758
Cl2 Chlorine diatomic 3.852 4.610 -0.758
CH3OCH3 Dimethyl ether 4.419 5.160 -0.740
CH3Br methyl bromide 4.871 5.610 -0.739
CHONH2 formamide 3.349 4.080 -0.731
CHONH2 formamide 3.349 4.080 -0.730
CHONH2 formamide 3.349 4.080 -0.730
CH3CH2OH Ethanol 4.388 5.112 -0.724
N2H4 Hydrazine 2.765 3.460 -0.695
CH3CCH propyne 4.857 5.550 -0.693
CH2CO Ketene 3.718 4.400 -0.682
C2N2 Cyanogen 4.334 5.015 -0.681
C2H4O Ethylene oxide 3.753 4.431 -0.678
CH2FCl fluorochloromethane 3.834 4.509 -0.675
C3H6 Cyclopropane 4.979 5.640 -0.661
O3 Ozone 2.431 3.079 -0.648
OCS Carbonyl sulfide 4.446 5.090 -0.644
HBr hydrogen bromide 2.995 3.616 -0.621
H2S Hydrogen sulfide 3.022 3.631 -0.608
H2S Hydrogen sulfide 3.022 3.631 -0.608
NO2 Nitrogen dioxide 2.304 2.910 -0.607
NO2 Nitrogen dioxide 2.304 2.910 -0.607
HCOOH Formic acid 2.714 3.319 -0.605
CH3Cl Methyl chloride 3.826 4.416 -0.589
CH2CHCH2CH3 1-Butene 7.244 7.830 -0.586
CH2F2 Methane, difluoro- 2.177 2.761 -0.584
N2O Nitrous oxide 2.416 2.998 -0.582
N2O Nitrous oxide 2.416 2.998 -0.582
SiH4 Silane 4.227 4.777 -0.550
SiH4 Silane 4.227 4.777 -0.550
BF3 Borane, trifluoro- 1.871 2.420 -0.549
H2CO Formaldehyde 2.263 2.770 -0.507
H2CO Formaldehyde 2.263 2.770 -0.507
CH3OH Methyl alcohol 2.706 3.210 -0.504
CH3OH Methyl alcohol 2.706 3.210 -0.504
CH2CHCH3 Propene 5.500 5.990 -0.490
HCl Hydrogen chloride 2.043 2.515 -0.472
HCl Hydrogen chloride 2.043 2.515 -0.472
Br2 Bromine diatomic 5.963 6.431 -0.468
NH3 Ammonia 1.656 2.103 -0.447
NH3 Ammonia 1.656 2.103 -0.447
C2H4 Ethylene 3.743 4.188 -0.444
C2H4 Ethylene 3.743 4.188 -0.444
CH3NH2 methyl amine 3.312 3.754 -0.441
CH3NH2 methyl amine 3.312 3.754 -0.441
H2O Water 1.061 1.501 -0.440
C2H2 Acetylene 3.063 3.487 -0.423
CH3NHCH3 Dimethylamine 5.030 5.447 -0.417
CO2 Carbon dioxide 2.103 2.507 -0.404
CO2 Carbon dioxide 2.103 2.507 -0.404
HCN Hydrogen cyanide 2.229 2.593 -0.365
HCN Hydrogen cyanide 2.229 2.593 -0.365
CH3CN Acetonitrile 3.915 4.280 -0.365
O2 Oxygen diatomic 1.201 1.562 -0.360
CH3F Methyl fluoride 2.183 2.540 -0.357
CH3F Methyl fluoride 2.183 2.540 -0.357
CH3CHO Acetaldehyde 3.944 4.278 -0.334
C3H8 Propane 5.590 5.921 -0.332
C2H6 Ethane 3.899 4.226 -0.327
NO Nitric oxide 1.382 1.698 -0.316
NO Nitric oxide 1.382 1.698 -0.316
C2H6 Ethane 3.915 4.226 -0.311
H Hydrogen atom 0.406 0.667 -0.261
H Hydrogen atom 0.406 0.667 -0.261
CO Carbon monoxide 1.697 1.953 -0.256
CO Carbon monoxide 1.697 1.953 -0.256
FCN Cyanogen fluoride 2.308 2.550 -0.242
O2 Oxygen diatomic 1.331 1.562 -0.230
O2 Oxygen diatomic 1.331 1.562 -0.230
HF Hydrogen fluoride 0.572 0.800 -0.229
HF Hydrogen fluoride 0.572 0.800 -0.229
F2 Fluorine diatomic 0.937 1.160 -0.223
F2 Fluorine diatomic 0.937 1.160 -0.223
CH4 Methane 2.242 2.448 -0.206
CH4 Methane 2.244 2.448 -0.204
N2 Nitrogen diatomic 1.513 1.710 -0.197
N2 Nitrogen diatomic 1.513 1.710 -0.197
N2 Nitrogen diatomic 1.513 1.710 -0.197
PH3 Phosphine 4.053 4.237 -0.184
PH3 Phosphine 4.053 4.237 -0.184
HD Deuterium hydride 0.652 0.791 -0.139
H2 Hydrogen diatomic 0.652 0.787 -0.135
H2 Hydrogen diatomic 0.652 0.787 -0.135
D2 Deuterium diatomic 0.652 0.783 -0.131
CO Carbon monoxide 1.826 1.953 -0.127
CH2CCH2 allene 5.597 5.690 -0.093
H2+ Hydrogen cation 0.411 0.469 -0.059
Li Lithium atom 25.151 24.330 0.821
MgO magnesium oxide 9.520 1.750 7.770