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

species name calculated experimental difference
NaLi lithium sodium 36.490 39.999 -3.509
PCl3 Phosphorus trichloride 9.509 10.634 -1.125
PF3 Phosphorus trifluoride 3.328 4.414 -1.086
CH2F2 Methane, difluoro- 2.244 3.200 -0.956
C7H16 heptane 12.381 13.288 -0.907
PF5 Phosphorus pentafluoride 3.141 3.948 -0.807
CS2 Carbon disulfide 7.946 8.749 -0.803
C6H14 Hexane 10.664 11.447 -0.783
CH3SCH3 Dimethyl sulfide 6.776 7.550 -0.774
BrCN Cyanogen bromide 5.074 5.824 -0.749
CH3OCH3 Dimethyl ether 4.449 5.160 -0.711
CH3CH2OH Ethanol 4.433 5.112 -0.680
CF3Cl Methane, chlorotrifluoro- 4.105 4.740 -0.636
C3H6 Cyclopropane 5.010 5.640 -0.630
SO2 Sulfur dioxide 3.258 3.882 -0.624
C5H12 Pentane 8.956 9.579 -0.623
SiH4 Silane 4.216 4.777 -0.562
C5H5N Pyridine 8.944 9.493 -0.549
CH3Br methyl bromide 5.077 5.610 -0.533
C6H5F Fluorobenzene 9.679 10.200 -0.521
C2N2 Cyanogen 4.500 5.015 -0.515
C2N2 Cyanogen 4.500 5.015 -0.515
HCOOH Formic acid 2.826 3.319 -0.493
CF4 Carbon tetrafluoride 2.364 2.824 -0.461
CH3COCH3 Acetone 5.639 6.096 -0.458
NO2 Nitrogen dioxide 2.464 2.910 -0.446
H2CO Formaldehyde 2.327 2.770 -0.443
N2O Nitrous oxide 2.559 2.998 -0.439
N2O Nitrous oxide 2.559 2.998 -0.439
CF2Cl2 difluorodichloromethane 5.936 6.370 -0.434
CH3CH2CH2CH3 Butane 7.261 7.688 -0.426
HBr hydrogen bromide 3.212 3.616 -0.403
H2O Water 1.106 1.501 -0.395
CCl4 Carbon tetrachloride 9.617 10.002 -0.386
H2S Hydrogen sulfide 3.245 3.631 -0.386
H2S Hydrogen sulfide 3.245 3.631 -0.386
H Hydrogen atom 0.290 0.667 -0.376
Cl2 Chlorine diatomic 4.236 4.610 -0.374
Cl2 Chlorine diatomic 4.236 4.610 -0.374
CH3Cl Methyl chloride 4.043 4.416 -0.373
NH3 Ammonia 1.737 2.103 -0.365
NH3 Ammonia 1.737 2.103 -0.365
CH3NH2 methyl amine 3.390 3.754 -0.364
CH3NH2 methyl amine 3.390 3.754 -0.364
CH3NHCH3 Dimethylamine 5.086 5.447 -0.361
C3H8 Propane 5.582 5.921 -0.340
CH3OH Methyl alcohol 2.758 3.081 -0.323
S Sulfur atom 2.578 2.900 -0.322
S Sulfur atom 2.578 2.900 -0.322
CH3F Methyl fluoride 2.223 2.540 -0.317
C2H6 Ethane 3.915 4.226 -0.311
CO2 Carbon dioxide 2.212 2.507 -0.296
N(CH3)3 Trimethylamine 6.802 7.076 -0.273
CH3CHO Acetaldehyde 4.022 4.278 -0.257
HCN Hydrogen cyanide 2.346 2.593 -0.248
HCN Hydrogen cyanide 2.346 2.593 -0.248
Si Silicon atom 5.140 5.380 -0.240
C2H4 Ethylene 3.947 4.188 -0.240
Cl Chlorine atom 1.941 2.180 -0.239
HCl Hydrogen chloride 2.281 2.515 -0.234
C2H2 Acetylene 3.265 3.487 -0.222
HD Deuterium hydride 0.584 0.791 -0.207
H2 Hydrogen diatomic 0.584 0.787 -0.204
Al Aluminum atom 8.136 8.340 -0.204
D2 Deuterium diatomic 0.584 0.783 -0.200
NO Nitric oxide 1.511 1.698 -0.187
NO Nitric oxide 1.511 1.698 -0.187
CO Carbon monoxide 1.769 1.953 -0.184
CO Carbon monoxide 1.769 1.953 -0.184
O Oxygen atom 0.622 0.802 -0.180
CH4 Methane 2.274 2.448 -0.174
CH4 Methane 2.274 2.448 -0.174
CFCl3 Trichloromonofluoromethane 7.781 7.931 -0.149
F Fluorine atom 0.408 0.557 -0.149
Br2 Bromine diatomic 6.287 6.431 -0.144
P Phosphorus atom 3.487 3.630 -0.143
O2 Oxygen diatomic 1.465 1.562 -0.097
O2 Oxygen diatomic 1.465 1.562 -0.097
N2 Nitrogen diatomic 1.621 1.710 -0.089
N2 Nitrogen diatomic 1.621 1.710 -0.089
PH3 Phosphine 4.150 4.237 -0.087
PH3 Phosphine 4.150 4.237 -0.087
C Carbon atom 1.712 1.760 -0.048
SiF4 Silicon tetrafluoride 2.713 2.697 0.016
CH2CCH2 allene 5.865 5.690 0.175
B Boron atom 3.214 3.030 0.184
Li Lithium atom 25.174 24.330 0.844
Be Beryllium atom 6.752 5.600 1.152
Mg Magnesium atom 12.107 10.600 1.507
Na Sodium atom 28.301 24.110 4.191