National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for PBEPBE/6-311G*

species name calculated experimental difference
NaLi lithium sodium 32.996 39.999 -7.004
CS2 Carbon disulfide 6.313 8.749 -2.436
PCl3 Phosphorus trichloride 8.308 10.634 -2.325
HI Hydrogen iodide 3.261 5.453 -2.192
Br2 Bromine diatomic 4.277 6.431 -2.154
CH3I methyl iodide 5.320 7.325 -2.005
CCl4 Carbon tetrachloride 7.998 10.002 -2.004
Cl2 Chlorine diatomic 2.639 4.610 -1.971
Cl2 Chlorine diatomic 2.639 4.610 -1.971
CH3Br methyl bromide 3.892 5.610 -1.718
BrCN Cyanogen bromide 4.149 5.824 -1.674
HBr hydrogen bromide 1.976 3.616 -1.639
CF2Cl2 difluorodichloromethane 4.794 6.370 -1.576
CFCl3 Trichloromonofluoromethane 6.372 7.931 -1.559
CH3SCH3 Dimethyl sulfide 6.114 7.550 -1.436
CF3Cl Methane, chlorotrifluoro- 3.324 4.740 -1.416
PF3 Phosphorus trifluoride 3.064 4.414 -1.351
H2S Hydrogen sulfide 2.294 3.631 -1.336
H2S Hydrogen sulfide 2.294 3.631 -1.336
C5H5N Pyridine 8.200 9.493 -1.293
CH3Cl Methyl chloride 3.132 4.416 -1.283
HCl Hydrogen chloride 1.300 2.515 -1.215
CH2F2 Methane, difluoro- 2.012 3.200 -1.188
C2H2 Acetylene 2.456 3.487 -1.031
NO2 Nitrogen dioxide 1.979 2.910 -0.931
SO2 Sulfur dioxide 2.959 3.882 -0.923
PF5 Phosphorus pentafluoride 3.032 3.948 -0.916
C2H4 Ethylene 3.291 4.188 -0.897
C2N2 Cyanogen 4.143 5.015 -0.872
C2N2 Cyanogen 4.143 5.015 -0.872
N2O Nitrous oxide 2.175 2.998 -0.822
N2O Nitrous oxide 2.175 2.998 -0.822
SiH4 Silane 3.962 4.777 -0.815
CF4 Carbon tetrafluoride 2.031 2.824 -0.793
CH3OCH3 Dimethyl ether 4.370 5.160 -0.790
C3H6 Cyclopropane 4.863 5.640 -0.777
CH3CH2OH Ethanol 4.338 5.112 -0.775
NH3 Ammonia 1.385 2.103 -0.718
NH3 Ammonia 1.385 2.103 -0.718
PH3 Phosphine 3.537 4.237 -0.700
PH3 Phosphine 3.537 4.237 -0.700
CH2CCH2 allene 5.000 5.690 -0.690
HCN Hydrogen cyanide 1.918 2.593 -0.675
HCN Hydrogen cyanide 1.918 2.593 -0.675
HCOOH Formic acid 2.645 3.319 -0.675
H2O Water 0.829 1.501 -0.672
H2CO Formaldehyde 2.099 2.770 -0.670
CH3NH2 methyl amine 3.117 3.754 -0.637
CH3NH2 methyl amine 3.117 3.754 -0.637
O2 Oxygen diatomic 0.972 1.562 -0.590
O2 Oxygen diatomic 0.972 1.562 -0.590
C7H16 heptane 12.699 13.288 -0.588
CO2 Carbon dioxide 1.931 2.507 -0.576
NO Nitric oxide 1.125 1.698 -0.573
NO Nitric oxide 1.125 1.698 -0.573
C6H14 Hexane 10.894 11.447 -0.553
CH3OH Methyl alcohol 2.528 3.081 -0.553
CH3OH Methyl alcohol 2.528 3.081 -0.553
CH3F Methyl fluoride 2.005 2.540 -0.535
C2H6 Ethane 3.706 4.226 -0.521
C5H12 Pentane 9.098 9.579 -0.481
CH3NHCH3 Dimethylamine 4.972 5.447 -0.475
CH3COCH3 Acetone 5.641 6.096 -0.455
C2H6 Ethane 3.782 4.226 -0.444
CH3CH2CH2CH3 Butane 7.261 7.688 -0.427
CH4 Methane 2.024 2.448 -0.424
CH4 Methane 2.025 2.448 -0.423
CO Carbon monoxide 1.542 1.953 -0.411
CO Carbon monoxide 1.542 1.953 -0.411
N2 Nitrogen diatomic 1.303 1.710 -0.407
N2 Nitrogen diatomic 1.303 1.710 -0.407
C8H18 Octane 14.519 14.922 -0.403
CH3CH2CH2CH3 Butane 7.323 7.688 -0.364
C3H8 Propane 5.559 5.921 -0.363
CH3CHO Acetaldehyde 3.955 4.278 -0.323
N(CH3)3 Trimethylamine 6.855 7.076 -0.221
CO Carbon monoxide 1.742 1.953 -0.211
SiF4 Silicon tetrafluoride 2.584 2.697 -0.112