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 LSDA/6-31+G**

species name calculated experimental difference
NaLi lithium sodium 31.224 39.999 -8.776
CS2 Carbon disulfide 6.925 8.749 -1.824
PCl3 Phosphorus trichloride 9.010 10.634 -1.624
Cl2 Chlorine diatomic 3.145 4.610 -1.465
Cl2 Chlorine diatomic 3.145 4.610 -1.465
Br2 Bromine diatomic 5.265 6.431 -1.167
CH3Br methyl bromide 4.530 5.610 -1.080
HBr hydrogen bromide 2.584 3.616 -1.032
BrCN Cyanogen bromide 4.852 5.824 -0.972
H2S Hydrogen sulfide 2.688 3.631 -0.942
H2S Hydrogen sulfide 2.688 3.631 -0.942
CH3Cl Methyl chloride 3.489 4.416 -0.927
HCl Hydrogen chloride 1.611 2.515 -0.903
CH3SCH3 Dimethyl sulfide 6.664 7.550 -0.886
SiH4 Silane 3.930 4.777 -0.848
CCl4 Carbon tetrachloride 9.196 10.002 -0.806
CH2F2 Methane, difluoro- 2.423 3.200 -0.777
PH3 Phosphine 3.564 4.237 -0.673
PH3 Phosphine 3.564 4.237 -0.673
PF3 Phosphorus trifluoride 3.748 4.414 -0.666
C2H2 Acetylene 2.891 3.487 -0.595
CF2Cl2 difluorodichloromethane 5.779 6.370 -0.592
CF3Cl Methane, chlorotrifluoro- 4.170 4.740 -0.571
C3H6 Cyclopropane 5.157 5.640 -0.483
C2H4 Ethylene 3.708 4.188 -0.480
CFCl3 Trichloromonofluoromethane 7.474 7.931 -0.457
CH3CH2OH Ethanol 4.672 5.112 -0.440
CH3OCH3 Dimethyl ether 4.724 5.160 -0.436
C2N2 Cyanogen 4.584 5.015 -0.431
C2N2 Cyanogen 4.584 5.015 -0.431
H2O Water 1.083 1.501 -0.418
H2O Water 1.083 1.501 -0.418
NH3 Ammonia 1.690 2.103 -0.413
NH3 Ammonia 1.690 2.103 -0.413
HCN Hydrogen cyanide 2.181 2.593 -0.412
HCN Hydrogen cyanide 2.181 2.593 -0.412
H2CO Formaldehyde 2.362 2.770 -0.407
C2H6 Ethane 3.831 4.226 -0.396
HD Deuterium hydride 0.396 0.791 -0.395
H2 Hydrogen diatomic 0.396 0.787 -0.391
H2 Hydrogen diatomic 0.396 0.787 -0.391
N2O Nitrous oxide 2.607 2.998 -0.390
N2O Nitrous oxide 2.607 2.998 -0.390
D2 Deuterium diatomic 0.396 0.783 -0.387
NO2 Nitrogen dioxide 2.524 2.910 -0.386
CH4 Methane 2.103 2.448 -0.345
CH4 Methane 2.103 2.448 -0.345
C5H5N Pyridine 9.169 9.493 -0.324
C2H6 Ethane 3.907 4.226 -0.319
SO2 Sulfur dioxide 3.577 3.882 -0.306
CH3F Methyl fluoride 2.240 2.540 -0.300
CH3NH2 methyl amine 3.464 3.754 -0.289
CH3NH2 methyl amine 3.464 3.754 -0.289
CH3OH Methyl alcohol 2.810 3.081 -0.271
CH3OH Methyl alcohol 2.810 3.081 -0.270
O2 Oxygen diatomic 1.294 1.562 -0.268
O2 Oxygen diatomic 1.294 1.562 -0.268
CO2 Carbon dioxide 2.267 2.507 -0.240
NO Nitric oxide 1.465 1.698 -0.234
NO Nitric oxide 1.465 1.698 -0.234
C6H5F Fluorobenzene 9.979 10.200 -0.221
HCOOH Formic acid 3.159 3.319 -0.160
CO Carbon monoxide 1.820 1.953 -0.133
CO Carbon monoxide 1.820 1.953 -0.133
H2+ Hydrogen cation 0.341 0.469 -0.129
CH2CCH2 allene 5.563 5.690 -0.127
C3H8 Propane 5.795 5.921 -0.127
CF4 Carbon tetrafluoride 2.701 2.824 -0.123
N2 Nitrogen diatomic 1.589 1.710 -0.122
PF5 Phosphorus pentafluoride 3.827 3.948 -0.121
C6H14 Hexane 11.350 11.447 -0.097
C5H12 Pentane 9.488 9.579 -0.091
CH3CH2CH2CH3 Butane 7.600 7.688 -0.088
C7H16 heptane 13.217 13.288 -0.071
CH3CH2CH2CH3 Butane 7.639 7.688 -0.049
CH3NHCH3 Dimethylamine 5.439 5.447 -0.009
CH3COCH3 Acetone 6.143 6.096 0.046
CH3CHO Acetaldehyde 4.371 4.278 0.093
C8H18 Octane 15.088 14.922 0.166
N(CH3)3 Trimethylamine 7.530 7.076 0.455
SiF4 Silicon tetrafluoride 3.249 2.697 0.552
Be Beryllium atom 6.397 5.600 0.797
Be Beryllium atom 6.397 5.600 0.797