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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/aug-cc-pVDZ

species name calculated experimental difference
Li Lithium atom 20.553 24.330 -3.777
Na Sodium atom 23.274 24.110 -0.836
CS2 Carbon disulfide 7.987 8.749 -0.762
CH2F2 Methane, difluoro- 2.577 3.200 -0.623
PF3 Phosphorus trifluoride 3.837 4.414 -0.578
PCl3 Phosphorus trichloride 10.123 10.634 -0.511
BrCN Cyanogen bromide 5.330 5.824 -0.494
CH3Br methyl bromide 5.235 5.610 -0.375
HBr hydrogen bromide 3.283 3.616 -0.333
Cl2 Chlorine diatomic 4.296 4.610 -0.314
Cl2 Chlorine diatomic 4.296 4.610 -0.314
CH3SCH3 Dimethyl sulfide 7.281 7.550 -0.269
NO2 Nitrogen dioxide 2.650 2.910 -0.260
C3H6 Cyclopropane 5.411 5.640 -0.229
CF3Cl Methane, chlorotrifluoro- 4.513 4.740 -0.227
Cl Chlorine atom 1.971 2.180 -0.209
N2O Nitrous oxide 2.791 2.998 -0.207
N2O Nitrous oxide 2.791 2.998 -0.207
Ar Argon atom 1.471 1.664 -0.194
Br2 Bromine diatomic 6.245 6.431 -0.186
H2CO Formaldehyde 2.593 2.770 -0.176
S Sulfur atom 2.725 2.900 -0.175
S Sulfur atom 2.725 2.900 -0.175
CH3Cl Methyl chloride 4.248 4.416 -0.167
O2 Oxygen diatomic 1.405 1.562 -0.157
CH3CH2OH Ethanol 4.969 5.112 -0.143
H2O Water 1.358 1.501 -0.143
C2N2 Cyanogen 4.874 5.015 -0.140
C2N2 Cyanogen 4.874 5.015 -0.140
H2S Hydrogen sulfide 3.496 3.631 -0.134
H2S Hydrogen sulfide 3.496 3.631 -0.134
O Oxygen atom 0.668 0.802 -0.134
CH3OCH3 Dimethyl ether 5.028 5.160 -0.132
C5H5N Pyridine 9.367 9.493 -0.127
HCl Hydrogen chloride 2.395 2.515 -0.119
F Fluorine atom 0.440 0.557 -0.117
HCN Hydrogen cyanide 2.477 2.593 -0.116
HCN Hydrogen cyanide 2.477 2.593 -0.116
SO2 Sulfur dioxide 3.772 3.882 -0.110
O2 Oxygen diatomic 1.453 1.562 -0.109
O2 Oxygen diatomic 1.453 1.562 -0.109
C2H4 Ethylene 4.096 4.188 -0.092
C2H2 Acetylene 3.399 3.487 -0.088
CF4 Carbon tetrafluoride 2.744 2.824 -0.081
NO Nitric oxide 1.620 1.698 -0.078
NO Nitric oxide 1.620 1.698 -0.078
N Nitrogen atom 1.025 1.100 -0.075
HCOOH Formic acid 3.248 3.319 -0.071
CO2 Carbon dioxide 2.447 2.507 -0.060
CO Carbon monoxide 1.896 1.953 -0.057
CO Carbon monoxide 1.896 1.953 -0.057
NH3 Ammonia 2.059 2.103 -0.044
NH3 Ammonia 2.059 2.103 -0.044
C6H5F Fluorobenzene 10.162 10.200 -0.038
CH3F Methyl fluoride 2.503 2.540 -0.037
C Carbon atom 1.723 1.760 -0.037
PF5 Phosphorus pentafluoride 3.919 3.948 -0.028
CF2Cl2 difluorodichloromethane 6.364 6.370 -0.007
N2 Nitrogen diatomic 1.724 1.710 0.014
N2 Nitrogen diatomic 1.724 1.710 0.014
HD Deuterium hydride 0.806 0.791 0.015
H Hydrogen atom 0.686 0.667 0.019
H2 Hydrogen diatomic 0.809 0.787 0.022
H2 Hydrogen diatomic 0.809 0.787 0.022
D2 Deuterium diatomic 0.806 0.783 0.023
SiH4 Silane 4.804 4.777 0.027
C2H6 Ethane 4.270 4.226 0.044
CH3OH Methyl alcohol 3.135 3.081 0.054
CH3OH Methyl alcohol 3.135 3.081 0.054
C2H6 Ethane 4.285 4.226 0.059
CH4 Methane 2.509 2.448 0.061
CH4 Methane 2.509 2.448 0.061
CH3NH2 methyl amine 3.825 3.754 0.071
CH3NH2 methyl amine 3.825 3.754 0.071
CCl4 Carbon tetrachloride 10.085 10.002 0.083
B Boron atom 3.170 3.030 0.140
CH3COCH3 Acetone 6.255 6.096 0.158
CH3CH2CH2CH3 Butane 7.851 7.688 0.164
C3H8 Propane 6.105 5.921 0.184
C6H14 Hexane 11.650 11.447 0.202
C5H12 Pentane 9.782 9.579 0.203
CH3CHO Acetaldehyde 4.495 4.278 0.217
C7H16 heptane 13.523 13.288 0.236
CH3CH2CH2CH3 Butane 7.938 7.688 0.250
PH3 Phosphine 4.498 4.237 0.262
PH3 Phosphine 4.498 4.237 0.262
CH3NHCH3 Dimethylamine 5.718 5.447 0.271
CFCl3 Trichloromonofluoromethane 8.232 7.931 0.301
CH2CCH2 allene 6.036 5.690 0.346
CO Carbon monoxide 2.380 1.953 0.427
Be Beryllium atom 6.137 5.600 0.537
Be Beryllium atom 6.137 5.600 0.537
C8H18 Octane 15.506 14.922 0.584
N(CH3)3 Trimethylamine 7.676 7.076 0.601
SiF4 Silicon tetrafluoride 3.393 2.697 0.696