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 PBEPBEultrafine/6-31G*

species name calculated experimental difference
PCl3 Phosphorus trichloride 7.988 10.634 -2.646
PCl3 Phosphorus trichloride 7.988 10.634 -2.645
CS2 Carbon disulfide 6.260 8.749 -2.489
CCl4 Carbon tetrachloride 7.706 10.002 -2.297
Cl2 Chlorine diatomic 2.700 4.610 -1.910
Cl2 Chlorine diatomic 2.700 4.610 -1.910
C5H5N Pyridine 7.666 9.493 -1.828
CH3SCH3 Dimethyl sulfide 5.742 7.550 -1.808
CH3SCH3 Dimethyl sulfide 5.743 7.550 -1.807
Br2 Bromine diatomic 4.727 6.431 -1.705
CFCl3 Trichloromonofluoromethane 6.261 7.931 -1.670
CFCl3 Trichloromonofluoromethane 6.262 7.931 -1.669
CH3Br methyl bromide 3.984 5.610 -1.626
BrCN Cyanogen bromide 4.237 5.824 -1.586
C7H16 heptane 11.705 13.288 -1.583
CF2Cl2 difluorodichloromethane 4.803 6.370 -1.567
CF2Cl2 difluorodichloromethane 4.803 6.370 -1.567
C7H16 heptane 11.723 13.288 -1.565
H2S Hydrogen sulfide 2.194 3.631 -1.436
H2S Hydrogen sulfide 2.194 3.631 -1.436
H2S Hydrogen sulfide 2.194 3.631 -1.436
C6H14 Hexane 10.040 11.447 -1.407
C6H14 Hexane 10.040 11.447 -1.407
CH3Cl Methyl chloride 3.019 4.416 -1.397
CH3Cl Methyl chloride 3.019 4.416 -1.396
HBr hydrogen bromide 2.244 3.616 -1.371
CF3Cl Methane, chlorotrifluoro- 3.398 4.740 -1.343
CF3Cl Methane, chlorotrifluoro- 3.398 4.740 -1.342
SiH4 Silane 3.472 4.777 -1.306
C2H2 Acetylene 2.189 3.487 -1.298
C2H2 Acetylene 2.189 3.487 -1.298
PF3 Phosphorus trifluoride 3.132 4.414 -1.282
PF3 Phosphorus trifluoride 3.132 4.414 -1.282
HCl Hydrogen chloride 1.272 2.515 -1.243
C5H12 Pentane 8.370 9.579 -1.209
C5H12 Pentane 8.370 9.579 -1.209
C2H4 Ethylene 2.993 4.188 -1.194
C2H4 Ethylene 2.993 4.188 -1.194
CH2F2 Methane, difluoro- 2.033 3.200 -1.167
CH2F2 Methane, difluoro- 2.033 3.200 -1.167
C3H6 Cyclopropane 4.475 5.640 -1.165
C3H6 Cyclopropane 4.475 5.640 -1.165
PH3 Phosphine 3.108 4.237 -1.129
PH3 Phosphine 3.108 4.237 -1.129
PH3 Phosphine 3.108 4.237 -1.128
CH2CCH2 allene 4.601 5.690 -1.089
CH2CCH2 allene 4.603 5.690 -1.087
CH3OCH3 Dimethyl ether 4.080 5.160 -1.080
CH3OCH3 Dimethyl ether 4.081 5.160 -1.079
CH3CH2OH Ethanol 4.043 5.112 -1.069
CH3CH2OH Ethanol 4.044 5.112 -1.068
C2N2 Cyanogen 3.996 5.015 -1.018
C2N2 Cyanogen 3.996 5.015 -1.018
CH3CH2CH2CH3 Butane 6.720 7.688 -0.968
CH3CH2CH2CH3 Butane 6.720 7.688 -0.968
SO2 Sulfur dioxide 2.962 3.882 -0.921
SO2 Sulfur dioxide 2.962 3.882 -0.921
NO2 Nitrogen dioxide 2.004 2.910 -0.906
NO2 Nitrogen dioxide 2.004 2.910 -0.906
CH3COCH3 Acetone 5.203 6.096 -0.894
CH3COCH3 Acetone 5.203 6.096 -0.893
CH3NHCH3 Dimethylamine 4.605 5.447 -0.842
CH3NH2 methyl amine 2.912 3.754 -0.841
CH3NHCH3 Dimethylamine 4.607 5.447 -0.841
CH3NH2 methyl amine 2.913 3.754 -0.840
CH3NH2 methyl amine 2.913 3.754 -0.840
C3H8 Propane 5.089 5.921 -0.833
C3H8 Propane 5.089 5.921 -0.833
NH3 Ammonia 1.270 2.103 -0.833
NH3 Ammonia 1.271 2.103 -0.832
NH3 Ammonia 1.271 2.103 -0.832
C2H6 Ethane 3.399 4.226 -0.828
N2O Nitrous oxide 2.171 2.998 -0.827
N2O Nitrous oxide 2.171 2.998 -0.827
HCN Hydrogen cyanide 1.784 2.593 -0.809
HCN Hydrogen cyanide 1.784 2.593 -0.809
N(CH3)3 Trimethylamine 6.275 7.076 -0.801
N(CH3)3 Trimethylamine 6.275 7.076 -0.801
HCOOH Formic acid 2.529 3.319 -0.790
HCOOH Formic acid 2.530 3.319 -0.790
H2CO Formaldehyde 2.008 2.770 -0.762
H2CO Formaldehyde 2.008 2.770 -0.762
PF5 Phosphorus pentafluoride 3.190 3.948 -0.757
PF5 Phosphorus pentafluoride 3.190 3.948 -0.757
C2H6 Ethane 3.474 4.226 -0.752
C2H6 Ethane 3.475 4.226 -0.752
CF4 Carbon tetrafluoride 2.115 2.824 -0.709
H2O Water 0.796 1.501 -0.705
H2O Water 0.796 1.501 -0.705
CH3OH Methyl alcohol 2.406 3.081 -0.674
CH3OH Methyl alcohol 2.407 3.081 -0.674
CH3CHO Acetaldehyde 3.655 4.278 -0.623
CH3CHO Acetaldehyde 3.655 4.278 -0.623
CO2 Carbon dioxide 1.908 2.507 -0.599
CH4 Methane 1.865 2.448 -0.583
CH4 Methane 1.865 2.448 -0.583
CH3F Methyl fluoride 1.962 2.540 -0.578
CH3F Methyl fluoride 1.962 2.540 -0.578
NO Nitric oxide 1.142 1.698 -0.556
NO Nitric oxide 1.142 1.698 -0.556
O2 Oxygen diatomic 1.034 1.562 -0.527
O2 Oxygen diatomic 1.034 1.562 -0.527
CO Carbon monoxide 1.442 1.953 -0.511
CO Carbon monoxide 1.442 1.953 -0.511
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
SiF4 Silicon tetrafluoride 2.719 2.697 0.022