National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for MP2/aug-cc-pVDZ

species name calculated experimental difference
HCCCl Chloroacetylene 5.367    
NO2 Nitrogen dioxide 1.370 2.910 -1.541
NO2 Nitrogen dioxide 1.370 2.910 -1.541
O3 Ozone 2.231 3.079 -0.849
BCl3 Borane, trichloro- 8.002 8.700 -0.698
CH2CHCHCH2 1,3-Butadiene 8.266 8.881 -0.615
PF3 Phosphorus trifluoride 3.907 4.414 -0.508
CH2Cl2 Methylene chloride 6.169 6.659 -0.490
CH3CH2Cl Ethyl chloride 6.140 6.590 -0.449
PCl3 Phosphorus trichloride 10.219 10.634 -0.414
AsCl3 Arsenous trichloride 10.983 11.370 -0.387
H2Se Hydrogen selenide 4.399 4.770 -0.371
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.146 6.499 -0.353
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.156 6.499 -0.344
C2H4S Thiirane 6.615 6.910 -0.295
Cl2 Chlorine diatomic 4.325 4.610 -0.285
Cl2 Chlorine diatomic 4.326 4.610 -0.284
CS2 Carbon disulfide 8.470 8.749 -0.279
O2 Oxygen diatomic 1.284 1.562 -0.278
O2 Oxygen diatomic 1.284 1.562 -0.278
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.124 8.401 -0.276
NO Nitric oxide 1.437 1.698 -0.261
NO Nitric oxide 1.437 1.698 -0.261
Cl Chlorine atom 1.937 2.180 -0.243
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.788 8.030 -0.242
CH3SCH3 Dimethyl sulfide 7.309 7.550 -0.241
Si2H6 disilane 9.187 9.410 -0.223
CCl2O Phosgene 6.567 6.790 -0.222
Ar Argon atom 1.447 1.664 -0.218
NH2CH2CH2CH3 1-Propanamine 7.504 7.700 -0.195
CH3CH2NH2 Ethylamine 5.680 5.870 -0.190
CH3CCH propyne 5.365 5.550 -0.185
CH2F2 Methane, difluoro- 2.582 2.761 -0.179
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.974 8.150 -0.176
C5H8O Cyclopentanone 9.080 9.250 -0.170
CH3Cl Methyl chloride 4.246 4.416 -0.170
C3H6 Cyclopropane 5.475 5.640 -0.165
H2CO Formaldehyde 2.606 2.770 -0.164
CH3OCH3 Dimethyl ether 5.011 5.160 -0.149
C2H4O Ethylene oxide 4.284 4.431 -0.147
SiH4 Silane 4.632 4.777 -0.146
SiH4 Silane 4.632 4.777 -0.146
O Oxygen atom 0.657 0.802 -0.145
H2S Hydrogen sulfide 3.487 3.631 -0.143
H2S Hydrogen sulfide 3.487 3.631 -0.143
NF3 Nitrogen trifluoride 2.669 2.810 -0.141
HCl Hydrogen chloride 2.375 2.515 -0.140
HCl Hydrogen chloride 2.375 2.515 -0.140
CH3CH2OH Ethanol 4.975 5.112 -0.137
C2N2 Cyanogen 4.881 5.015 -0.134
C2N2 Cyanogen 4.881 5.015 -0.134
F Fluorine atom 0.433 0.557 -0.124
F Fluorine atom 0.433 0.557 -0.124
H2O Water 1.378 1.501 -0.123
CH3CH2SH ethanethiol 7.262 7.380 -0.117
CH3CH2CHO Propanal 6.239 6.350 -0.111
CHF3 Methane, trifluoro- 2.698 2.801 -0.102
C Carbon atom 1.659 1.760 -0.101
HCN Hydrogen cyanide 2.494 2.593 -0.099
CH3CH2CH2CH3 Butane 7.923 8.020 -0.097
CH3CCCH3 2-Butyne 7.386 7.480 -0.095
C2H4 Ethylene 4.094 4.188 -0.093
C2H4 Ethylene 4.094 4.188 -0.093
N Nitrogen atom 1.008 1.100 -0.092
CH3CHCl2 Ethane, 1,1-dichloro- 8.069 8.161 -0.092
CH3CH2SH ethanethiol 7.289 7.380 -0.091
C2H2 Acetylene 3.397 3.487 -0.090
CH3CH(CH3)CH3 Isobutane 7.922 8.009 -0.088
CH3CH(CH3)CH3 Isobutane 7.922 8.009 -0.088
Ne Neon atom 0.295 0.381 -0.086
Ne Neon atom 0.295 0.381 -0.086
CSe2 Carbon diselenide 11.187 11.269 -0.083
F2 Fluorine diatomic 1.081 1.160 -0.080
F2 Fluorine diatomic 1.081 1.160 -0.080
C2H6O2 1,2-Ethanediol 5.631 5.710 -0.079
SeF6 Selenium hexafluoride 5.244 5.320 -0.076
BF3 Borane, trifluoro- 2.351 2.420 -0.069
CH3OH Methyl alcohol 3.144 3.210 -0.065
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.938 8.000 -0.062
HF Hydrogen fluoride 0.739 0.800 -0.061
HF Hydrogen fluoride 0.739 0.800 -0.061
CH2ClCH2OH 2-Chloroethanol 6.820 6.880 -0.060
H2+ Hydrogen cation 0.420 0.469 -0.049
CH3F Methyl fluoride 2.494 2.540 -0.046
CH3F Methyl fluoride 2.494 2.540 -0.046
CH3COOH Acetic acid 5.105 5.149 -0.044
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.006 8.049 -0.044
N2H4 Hydrazine 3.419 3.460 -0.041
C6H12 hex-1-ene 11.611 11.650 -0.039
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.843 7.880 -0.037
NH3 Ammonia 2.081 2.103 -0.022
NH3 Ammonia 2.081 2.103 -0.022
N2O Nitrous oxide 2.980 2.998 -0.018
N2O Nitrous oxide 2.980 2.998 -0.018
H2 Hydrogen diatomic 0.771 0.787 -0.016
H2 Hydrogen diatomic 0.771 0.787 -0.016
CH2CHCH3 Propene 5.983 5.990 -0.006
CH2CO Ketene 4.396 4.400 -0.003
CH3CHCHCH3 2-Butene, (E)- 7.877 7.880 -0.003
CHCl3 Chloroform 8.126 8.129 -0.003
CO Carbon monoxide 1.961 1.953 0.008
CO Carbon monoxide 1.961 1.953 0.008
CH3COCH3 Acetone 6.279 6.270 0.009
H Hydrogen atom 0.683 0.667 0.016
HCOOH Formic acid 3.339 3.319 0.019
N2 Nitrogen diatomic 1.733 1.710 0.022
N2 Nitrogen diatomic 1.733 1.710 0.022
N2 Nitrogen diatomic 1.733 1.710 0.022
CH2CCl2 Ethene, 1,1-dichloro- 7.855 7.830 0.025
CH4 Methane 2.487 2.448 0.039
CH4 Methane 2.487 2.448 0.039
C2H6 Ethane 4.272 4.226 0.046
CH3NO2 Methane, nitro- 4.860 4.800 0.060
CH3OCHO methyl formate 5.110 5.050 0.060
CCl4 Carbon tetrachloride 10.063 10.002 0.060
CH3CN Acetonitrile 4.361 4.280 0.081
CH3NH2 methyl amine 3.841 3.754 0.087
CH3NH2 methyl amine 3.841 3.754 0.087
CHONH2 formamide 4.176 4.080 0.096
CHONH2 formamide 4.176 4.080 0.097
OCS Carbonyl sulfide 5.190 5.090 0.100
CH3CHOHCH3 Isopropyl alcohol 6.797 6.670 0.127
CO2 Carbon dioxide 2.638 2.507 0.131
CO2 Carbon dioxide 2.638 2.507 0.131
CH3SOCH3 Dimethyl sulfoxide 8.101 7.969 0.132
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.146 8.000 0.145
C4H8O2 Ethyl acetate 8.786 8.620 0.166
C3H8 Propane 6.090 5.921 0.168
SO2 Sulfur dioxide 4.055 3.882 0.173
SF6 Sulfur Hexafluoride 4.685 4.490 0.195
CH3CHO Acetaldehyde 4.503 4.278 0.225
C6H5F Fluorobenzene 10.429 10.200 0.229
PH3 Phosphine 4.484 4.237 0.247
PH3 Phosphine 4.484 4.237 0.247
CH3CONH2 Acetamide 5.924 5.670 0.254
CH3NHCH3 Dimethylamine 5.703 5.447 0.256
CH2CCH2 allene 6.025 5.690 0.335
C4H2 Diacetylene 7.218 6.811 0.408
C4H2 Diacetylene 7.223 6.811 0.412
C4H2 Diacetylene 7.223 6.811 0.412
N(CH3)3 Trimethylamine 7.649 7.076 0.573
C6H4Cl2 1,3-dichlorobenzene 14.701 13.729 0.972
C10H8 Azulene 20.086 15.520 4.566