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/cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 4.529    
NO2 Nitrogen dioxide -4.381 2.910 -7.291
NaLi lithium sodium 35.864 39.999 -4.136
NO2 Nitrogen dioxide 0.413 2.910 -2.497
NO2 Nitrogen dioxide 0.413 2.910 -2.497
NO2 Nitrogen dioxide 0.413 2.910 -2.497
AsCl3 Arsenous trichloride 9.339 11.370 -2.031
CSe2 Carbon diselenide 9.596 11.269 -1.674
(CH3)3CC(CH3)3 tetramethylbutane 14.002 15.610 -1.608
CCl4 Carbon tetrachloride 8.408 10.002 -1.595
CS2 Carbon disulfide 7.176 8.749 -1.573
CH2Cl2 Methylene chloride 5.095 6.659 -1.564
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.894 8.401 -1.507
O3 Ozone 1.655 3.079 -1.424
O3 Ozone 1.658 3.079 -1.422
Cl2 Chlorine diatomic 3.306 4.610 -1.304
Cl2 Chlorine diatomic 3.306 4.610 -1.304
H2Se Hydrogen selenide 3.485 4.770 -1.285
CH3CH2Cl Ethyl chloride 5.371 6.590 -1.218
C2H4S Thiirane 5.698 6.910 -1.212
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.806 8.000 -1.195
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.307 6.499 -1.192
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.330 6.499 -1.169
CH3SCH3 Dimethyl sulfide 6.405 7.550 -1.145
C9H20 Nonane 16.260 17.370 -1.111
SeF6 Selenium hexafluoride 4.255 5.320 -1.064
CH3CH2SH ethanethiol 6.334 7.380 -1.046
C6H12 hex-1-ene 10.644 11.650 -1.007
CH3CH2SH ethanethiol 6.383 7.380 -0.996
C6H5F Fluorobenzene 9.208 10.200 -0.992
CH2ClCH2OH 2-Chloroethanol 5.892 6.880 -0.989
H2S Hydrogen sulfide 2.704 3.631 -0.927
H2S Hydrogen sulfide 2.704 3.631 -0.927
H2S Hydrogen sulfide 2.704 3.631 -0.927
NH2CH2CH2CH3 1-Propanamine 6.794 7.700 -0.905
Cl Chlorine atom 1.280 2.180 -0.900
Si2H6 disilane 8.514 9.410 -0.896
CH3CCH propyne 4.657 5.550 -0.893
C5H8O Cyclopentanone 8.362 9.250 -0.887
CH3Cl Methyl chloride 3.551 4.416 -0.865
SF6 Sulfur Hexafluoride 3.673 4.490 -0.817
CH3CH2NH2 Ethylamine 5.063 5.870 -0.806
HCl Hydrogen chloride 1.726 2.515 -0.789
HCl Hydrogen chloride 1.726 2.515 -0.789
OCS Carbonyl sulfide 4.319 5.090 -0.771
C2N2 Cyanogen 4.253 5.015 -0.761
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.305 8.049 -0.744
NF3 Nitrogen trifluoride 2.073 2.810 -0.736
CH2CO Ketene 3.667 4.400 -0.732
C6H4Cl2 1,3-dichlorobenzene 12.998 13.729 -0.732
N2H4 Hydrazine 2.731 3.460 -0.729
C2H4 Ethylene 3.462 4.188 -0.726
C2H4 Ethylene 3.462 4.188 -0.726
C2H4 Ethylene 3.462 4.188 -0.726
CH3CHCHCH3 2-Butene, (E)- 7.171 7.880 -0.709
Ar Argon atom 0.961 1.664 -0.703
CH2CHCH3 Propene 5.289 5.990 -0.701
CH2CHCH3 Propene 5.289 5.990 -0.701
C2H2 Acetylene 2.789 3.487 -0.698
CH3OCH3 Dimethyl ether 4.493 5.160 -0.666
C3H6 Cyclopropane 4.991 5.640 -0.649
C3H6 Cyclopropane 4.991 5.640 -0.649
SO2 Sulfur dioxide 3.235 3.882 -0.648
SO2 Sulfur dioxide 3.235 3.882 -0.648
C2H4O Ethylene oxide 3.792 4.431 -0.638
CH3NO2 Methane, nitro- 4.165 4.800 -0.635
O2 Oxygen diatomic 0.939 1.562 -0.623
O2 Oxygen diatomic 0.939 1.562 -0.623
C4H8O2 Ethyl acetate 8.013 8.620 -0.607
CHONH2 formamide 3.473 4.080 -0.606
CHONH2 formamide 3.473 4.080 -0.606
C4H2 Diacetylene 6.210 6.811 -0.601
C4H2 Diacetylene 6.210 6.811 -0.601
CH2F2 Methane, difluoro- 2.172 2.761 -0.589
CH2F2 Methane, difluoro- 2.172 2.761 -0.589
SiH4 Silane 4.203 4.777 -0.574
SiH4 Silane 4.203 4.777 -0.574
NO Nitric oxide 1.131 1.698 -0.567
NO Nitric oxide 1.131 1.698 -0.567
H2CO Formaldehyde 2.226 2.770 -0.544
H2CO Formaldehyde 2.226 2.770 -0.544
CH2CCH2 allene 5.152 5.690 -0.538
CH2CCH2 allene 5.153 5.690 -0.537
N2O Nitrous oxide 2.463 2.998 -0.534
N2O Nitrous oxide 2.463 2.998 -0.534
C Carbon atom 1.237 1.760 -0.523
CH3OH Methyl alcohol 2.705 3.210 -0.504
CH3OH Methyl alcohol 2.706 3.210 -0.504
NH3 Ammonia 1.600 2.103 -0.502
NH3 Ammonia 1.600 2.103 -0.502
NH3 Ammonia 1.601 2.103 -0.502
HCOOH Formic acid 2.820 3.319 -0.500
HCOOH Formic acid 2.820 3.319 -0.500
HCN Hydrogen cyanide 2.105 2.593 -0.488
H2O Water 1.034 1.501 -0.467
H2O Water 1.034 1.501 -0.467
CH3NH2 methyl amine 3.298 3.754 -0.455
CH3NH2 methyl amine 3.298 3.754 -0.455
CH3NH2 methyl amine 3.298 3.754 -0.455
H Hydrogen atom 0.215 0.667 -0.452
BF3 Borane, trifluoro- 1.988 2.420 -0.432
CH3CN Acetonitrile 3.857 4.280 -0.423
F2 Fluorine diatomic 0.744 1.160 -0.416
F2 Fluorine diatomic 0.744 1.160 -0.416
PH3 Phosphine 3.822 4.237 -0.415
PH3 Phosphine 3.822 4.237 -0.415
H Hydrogen atom 0.259 0.667 -0.407
O Oxygen atom 0.395 0.802 -0.407
CH3F Methyl fluoride 2.159 2.540 -0.381
CH3F Methyl fluoride 2.159 2.540 -0.381
N Nitrogen atom 0.722 1.100 -0.378
CH3NHCH3 Dimethylamine 5.093 5.447 -0.355
F Fluorine atom 0.237 0.557 -0.320
F Fluorine atom 0.237 0.557 -0.320
C2H6 Ethane 3.926 4.226 -0.300
N2 Nitrogen diatomic 1.415 1.710 -0.295
N2 Nitrogen diatomic 1.415 1.710 -0.295
N2 Nitrogen diatomic 1.415 1.710 -0.295
FCN Cyanogen fluoride 2.273 2.550 -0.277
CH3CHO Acetaldehyde 4.004 4.278 -0.274
CO2 Carbon dioxide 2.234 2.507 -0.273
CO2 Carbon dioxide 2.234 2.507 -0.273
HF Hydrogen fluoride 0.528 0.800 -0.273
HF Hydrogen fluoride 0.528 0.800 -0.273
C3H8 Propane 5.656 5.921 -0.266
CH4 Methane 2.197 2.448 -0.251
CH4 Methane 2.197 2.448 -0.251
CO Carbon monoxide 1.704 1.953 -0.249
CO Carbon monoxide 1.704 1.953 -0.249
Ne Neon atom 0.152 0.381 -0.229
Ne Neon atom 0.152 0.381 -0.229
H2 Hydrogen diatomic 0.575 0.787 -0.213
H2 Hydrogen diatomic 0.575 0.787 -0.213
He Helium atom 0.094 0.208 -0.114
H2+ Hydrogen cation 0.560 0.469 0.090
Be Beryllium atom 6.217 5.600 0.617
C10H8 Azulene 17.938 15.520 2.418