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Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B1B95/6-31G

species name calculated experimental difference
NaLi lithium sodium 32.148 39.999 -7.851
Li Lithium atom 18.399 24.330 -5.931
Br2 Bromine diatomic 3.298 6.431 -3.133
CCl4 Carbon tetrachloride 7.132 10.002 -2.870
CS2 Carbon disulfide 5.955 8.749 -2.794
BrCN Cyanogen bromide 3.313 5.824 -2.511
CH3Br methyl bromide 3.130 5.610 -2.480
PCl3 Phosphorus trichloride 8.214 10.634 -2.420
HBr hydrogen bromide 1.213 3.616 -2.403
C6H5F Fluorobenzene 7.863 10.200 -2.337
C5H5N Pyridine 7.269 9.493 -2.225
CFCl3 Trichloromonofluoromethane 5.708 7.931 -2.223
C8H18 Octane 12.790 14.922 -2.132
C7H16 heptane 11.189 13.288 -2.099
CF2Cl2 difluorodichloromethane 4.281 6.370 -2.089
Cl2 Chlorine diatomic 2.530 4.610 -2.080
Cl2 Chlorine diatomic 2.534 4.610 -2.076
S Sulfur atom 0.845 2.900 -2.055
CH3SCH3 Dimethyl sulfide 5.561 7.550 -1.989
S Sulfur atom 0.926 2.900 -1.974
C6H14 Hexane 9.598 11.447 -1.850
CF3Cl Methane, chlorotrifluoro- 2.932 4.740 -1.808
Cl Chlorine atom 0.490 2.180 -1.690
CH3Cl Methyl chloride 2.790 4.416 -1.626
C5H12 Pentane 8.016 9.579 -1.562
H2S Hydrogen sulfide 2.071 3.631 -1.560
H2S Hydrogen sulfide 2.071 3.631 -1.560
HCl Hydrogen chloride 1.005 2.515 -1.509
PF3 Phosphorus trifluoride 2.960 4.414 -1.455
CH2F2 Methane, difluoro- 1.752 3.200 -1.448
C2H2 Acetylene 2.049 3.487 -1.438
Ar Argon atom 0.239 1.664 -1.425
SiH4 Silane 3.403 4.777 -1.375
C3H6 Cyclopropane 4.306 5.640 -1.334
C2H4 Ethylene 2.873 4.188 -1.315
CH3CH2CH2CH3 Butane 6.378 7.688 -1.310
CH3OCH3 Dimethyl ether 3.862 5.160 -1.298
CH3CH2OH Ethanol 3.816 5.112 -1.296
CH2CCH2 allene 4.401 5.690 -1.289
C2N2 Cyanogen 3.743 5.015 -1.272
C2N2 Cyanogen 3.743 5.015 -1.272
CH3CH2CH2CH3 Butane 6.449 7.688 -1.238
CH3COCH3 Acetone 4.922 6.096 -1.175
PH3 Phosphine 3.076 4.237 -1.161
PH3 Phosphine 3.076 4.237 -1.161
NH3 Ammonia 0.971 2.103 -1.132
NH3 Ammonia 0.971 2.103 -1.132
CH3NHCH3 Dimethylamine 4.352 5.447 -1.095
CH3NH2 methyl amine 2.664 3.754 -1.090
CH3NH2 methyl amine 2.664 3.754 -1.090
B Boron atom 1.944 3.030 -1.086
N(CH3)3 Trimethylamine 5.995 7.076 -1.081
CF4 Carbon tetrafluoride 1.754 2.824 -1.070
NO2 Nitrogen dioxide 1.871 2.910 -1.040
C3H8 Propane 4.894 5.921 -1.027
HCOOH Formic acid 2.313 3.319 -1.006
C2H6 Ethane 3.257 4.226 -0.969
N2O Nitrous oxide 2.045 2.998 -0.953
N2O Nitrous oxide 2.045 2.998 -0.953
H2CO Formaldehyde 1.847 2.770 -0.923
HCN Hydrogen cyanide 1.682 2.593 -0.911
HCN Hydrogen cyanide 1.682 2.593 -0.911
C2H6 Ethane 3.347 4.226 -0.879
CH3OH Methyl alcohol 2.226 3.081 -0.855
CH3CHO Acetaldehyde 3.430 4.278 -0.848
H2O Water 0.657 1.501 -0.844
CH3OH Methyl alcohol 2.237 3.081 -0.843
C Carbon atom 0.943 1.760 -0.817
SO2 Sulfur dioxide 3.087 3.882 -0.796
PF5 Phosphorus pentafluoride 3.173 3.948 -0.775
CH3F Methyl fluoride 1.771 2.540 -0.769
O2 Oxygen diatomic 0.826 1.562 -0.736
CO2 Carbon dioxide 1.780 2.507 -0.728
NO Nitric oxide 1.035 1.698 -0.663
NO Nitric oxide 1.035 1.698 -0.663
CH4 Methane 1.788 2.448 -0.660
CH4 Methane 1.791 2.448 -0.657
O2 Oxygen diatomic 0.916 1.562 -0.646
O2 Oxygen diatomic 0.916 1.562 -0.646
CO Carbon monoxide 1.372 1.953 -0.581
CO Carbon monoxide 1.372 1.953 -0.581
O Oxygen atom 0.225 0.802 -0.577
N Nitrogen atom 0.529 1.100 -0.571
N2 Nitrogen diatomic 1.198 1.710 -0.512
N2 Nitrogen diatomic 1.198 1.710 -0.512
F Fluorine atom 0.092 0.557 -0.465
Be Beryllium atom 5.203 5.600 -0.397
Be Beryllium atom 5.203 5.600 -0.397
CO Carbon monoxide 1.614 1.953 -0.339
SiF4 Silicon tetrafluoride 2.449 2.697 -0.248