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/aug-cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 36.631 39.999 -3.369
PCl3 Phosphorus trichloride 9.630 10.634 -1.004
PF3 Phosphorus trifluoride 3.424 4.414 -0.990
CH2F2 Methane, difluoro- 2.299 3.200 -0.901
BrCN Cyanogen bromide 5.054 5.824 -0.770
CS2 Carbon disulfide 7.994 8.749 -0.755
C7H16 heptane 12.657 13.288 -0.631
CH3SCH3 Dimethyl sulfide 6.953 7.550 -0.597
CH3OCH3 Dimethyl ether 4.601 5.160 -0.559
CH3CH2OH Ethanol 4.569 5.112 -0.543
CH3Br methyl bromide 5.090 5.610 -0.520
C8H18 Octane 14.412 14.922 -0.511
C3H6 Cyclopropane 5.149 5.640 -0.491
C2N2 Cyanogen 4.566 5.015 -0.449
C2N2 Cyanogen 4.566 5.015 -0.449
HCOOH Formic acid 2.873 3.319 -0.446
HBr hydrogen bromide 3.170 3.616 -0.446
CCl4 Carbon tetrachloride 9.557 10.002 -0.445
SO2 Sulfur dioxide 3.438 3.882 -0.445
NO2 Nitrogen dioxide 2.489 2.910 -0.421
C5H12 Pentane 9.173 9.579 -0.406
N2O Nitrous oxide 2.592 2.998 -0.405
N2O Nitrous oxide 2.592 2.998 -0.405
H2CO Formaldehyde 2.394 2.770 -0.376
H2CO Formaldehyde 2.394 2.770 -0.376
Cl2 Chlorine diatomic 4.248 4.610 -0.362
Cl2 Chlorine diatomic 4.248 4.610 -0.362
C6H5F Fluorobenzene 9.840 10.200 -0.360
CH3COCH3 Acetone 5.757 6.096 -0.340
CH3Cl Methyl chloride 4.090 4.416 -0.326
H2O Water 1.181 1.501 -0.320
SiH4 Silane 4.474 4.777 -0.303
CH3CH2CH2CH3 Butane 7.389 7.688 -0.299
CO2 Carbon dioxide 2.226 2.507 -0.281
H2S Hydrogen sulfide 3.369 3.631 -0.262
H2S Hydrogen sulfide 3.369 3.631 -0.262
NH3 Ammonia 1.849 2.103 -0.254
NH3 Ammonia 1.849 2.103 -0.254
Ar Argon atom 1.417 1.664 -0.247
CH3F Methyl fluoride 2.299 2.540 -0.241
CH3CH2CH2CH3 Butane 7.453 7.688 -0.235
CH3NH2 methyl amine 3.523 3.754 -0.231
CH3NH2 methyl amine 3.523 3.754 -0.231
CH3OH Methyl alcohol 2.864 3.081 -0.217
CH3OH Methyl alcohol 2.864 3.081 -0.217
O2 Oxygen diatomic 1.345 1.562 -0.217
HCl Hydrogen chloride 2.299 2.515 -0.216
HCN Hydrogen cyanide 2.378 2.593 -0.215
HCN Hydrogen cyanide 2.378 2.593 -0.215
Br2 Bromine diatomic 6.225 6.431 -0.206
CH3NHCH3 Dimethylamine 5.250 5.447 -0.197
C2H6 Ethane 4.041 4.226 -0.186
O Oxygen atom 0.620 0.802 -0.182
CO Carbon monoxide 1.771 1.953 -0.182
CO Carbon monoxide 1.771 1.953 -0.182
NO Nitric oxide 1.517 1.698 -0.182
NO Nitric oxide 1.517 1.698 -0.182
C3H8 Propane 5.744 5.921 -0.177
C2H6 Ethane 4.051 4.226 -0.175
CH3CHO Acetaldehyde 4.116 4.278 -0.162
F Fluorine atom 0.401 0.557 -0.156
C2H2 Acetylene 3.338 3.487 -0.149
C2H4 Ethylene 4.073 4.188 -0.115
Ne Neon atom 0.271 0.381 -0.110
Ne Neon atom 0.271 0.381 -0.110
N Nitrogen atom 1.009 1.100 -0.091
O2 Oxygen diatomic 1.471 1.562 -0.091
O2 Oxygen diatomic 1.471 1.562 -0.091
N(CH3)3 Trimethylamine 6.994 7.076 -0.081
CH4 Methane 2.371 2.448 -0.077
CH4 Methane 2.371 2.448 -0.077
N2 Nitrogen diatomic 1.639 1.710 -0.071
N2 Nitrogen diatomic 1.639 1.710 -0.071
H2+ Hydrogen cation 0.420 0.469 -0.049
C Carbon atom 1.714 1.760 -0.046
H Hydrogen atom 0.636 0.667 -0.030
HD Deuterium hydride 0.767 0.791 -0.024
H2 Hydrogen diatomic 0.767 0.787 -0.021
H2 Hydrogen diatomic 0.767 0.787 -0.021
D2 Deuterium diatomic 0.767 0.783 -0.016
CO Carbon monoxide 2.019 1.953 0.066
SiF4 Silicon tetrafluoride 2.819 2.697 0.122
PH3 Phosphine 4.360 4.237 0.123
PH3 Phosphine 4.360 4.237 0.123
B Boron atom 3.225 3.030 0.195
CH2CCH2 allene 6.013 5.690 0.323
Li Lithium atom 24.999 24.330 0.669