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 B1B95/6-31+G**

species name calculated experimental difference
NaLi lithium sodium 33.203 39.999 -6.796
PCl3 Phosphorus trichloride 8.561 10.634 -2.072
CS2 Carbon disulfide 6.847 8.749 -1.902
Cl2 Chlorine diatomic 3.099 4.610 -1.511
Cl2 Chlorine diatomic 3.112 4.610 -1.498
CCl4 Carbon tetrachloride 8.782 10.002 -1.220
Br2 Bromine diatomic 5.267 6.431 -1.164
CH3Br methyl bromide 4.446 5.610 -1.164
CH3SCH3 Dimethyl sulfide 6.396 7.550 -1.154
BrCN Cyanogen bromide 4.704 5.824 -1.120
HBr hydrogen bromide 2.528 3.616 -1.088
SiH4 Silane 3.694 4.777 -1.083
H2S Hydrogen sulfide 2.577 3.631 -1.053
H2S Hydrogen sulfide 2.577 3.631 -1.053
CH3Cl Methyl chloride 3.384 4.416 -1.032
HCl Hydrogen chloride 1.548 2.515 -0.967
CH2F2 Methane, difluoro- 2.282 3.200 -0.918
PF3 Phosphorus trifluoride 3.535 4.414 -0.879
CF2Cl2 difluorodichloromethane 5.516 6.370 -0.854
PH3 Phosphine 3.414 4.237 -0.822
PH3 Phosphine 3.414 4.237 -0.822
CFCl3 Trichloromonofluoromethane 7.142 7.931 -0.789
CF3Cl Methane, chlorotrifluoro- 3.970 4.740 -0.771
C7H16 heptane 12.547 13.288 -0.741
CH3OCH3 Dimethyl ether 4.441 5.160 -0.719
CH3CH2OH Ethanol 4.412 5.112 -0.701
C2H2 Acetylene 2.803 3.487 -0.683
C3H6 Cyclopropane 4.963 5.640 -0.677
C6H14 Hexane 10.775 11.447 -0.672
C5H5N Pyridine 8.864 9.493 -0.629
C2N2 Cyanogen 4.393 5.015 -0.621
C2N2 Cyanogen 4.393 5.015 -0.621
C8H18 Octane 14.328 14.922 -0.594
C2H4 Ethylene 3.599 4.188 -0.589
C5H12 Pentane 9.009 9.579 -0.570
C2H6 Ethane 3.661 4.226 -0.565
C6H5F Fluorobenzene 9.644 10.200 -0.556
H2CO Formaldehyde 2.244 2.770 -0.526
NH3 Ammonia 1.582 2.103 -0.520
NH3 Ammonia 1.582 2.103 -0.520
CH3CH2CH2CH3 Butane 7.171 7.688 -0.517
H2O Water 1.015 1.501 -0.486
C2H6 Ethane 3.742 4.226 -0.484
HCN Hydrogen cyanide 2.110 2.593 -0.483
HCN Hydrogen cyanide 2.110 2.593 -0.483
CH3NH2 methyl amine 3.275 3.754 -0.478
CH3NH2 methyl amine 3.275 3.754 -0.478
N2O Nitrous oxide 2.530 2.998 -0.467
N2O Nitrous oxide 2.530 2.998 -0.467
SO2 Sulfur dioxide 3.420 3.882 -0.463
NO2 Nitrogen dioxide 2.452 2.910 -0.459
CH4 Methane 2.009 2.448 -0.439
CH3OH Methyl alcohol 2.646 3.081 -0.435
CH3CH2CH2CH3 Butane 7.255 7.688 -0.433
CH4 Methane 2.016 2.448 -0.432
CH3OH Methyl alcohol 2.663 3.081 -0.418
HD Deuterium hydride 0.373 0.791 -0.417
H2 Hydrogen diatomic 0.373 0.787 -0.414
H2 Hydrogen diatomic 0.373 0.787 -0.414
C3H8 Propane 5.508 5.921 -0.413
D2 Deuterium diatomic 0.373 0.783 -0.410
CH3F Methyl fluoride 2.134 2.540 -0.406
PF5 Phosphorus pentafluoride 3.573 3.948 -0.374
HCOOH Formic acid 2.952 3.319 -0.367
CH3NHCH3 Dimethylamine 5.095 5.447 -0.352
O2 Oxygen diatomic 1.212 1.562 -0.350
CO2 Carbon dioxide 2.184 2.507 -0.324
CH3COCH3 Acetone 5.792 6.096 -0.304
CH2CCH2 allene 5.388 5.690 -0.302
NO Nitric oxide 1.410 1.698 -0.288
NO Nitric oxide 1.410 1.698 -0.288
O2 Oxygen diatomic 1.280 1.562 -0.282
O2 Oxygen diatomic 1.280 1.562 -0.282
CF4 Carbon tetrafluoride 2.554 2.824 -0.271
CO Carbon monoxide 1.737 1.953 -0.216
CO Carbon monoxide 1.737 1.953 -0.216
CH3CHO Acetaldehyde 4.094 4.278 -0.184
N2 Nitrogen diatomic 1.530 1.710 -0.180
N2 Nitrogen diatomic 1.530 1.710 -0.180
N(CH3)3 Trimethylamine 7.007 7.076 -0.069
CO Carbon monoxide 2.045 1.953 0.092
SiF4 Silicon tetrafluoride 3.015 2.697 0.318