National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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III.G.11.

Comparison of polarizabilities for LSDA/cc-pV(T+d)Z

species name calculated experimental difference
NaLi lithium sodium 31.231 39.999 -8.769
C5H12O 1-Pentanol 10.368 11.581 -1.212
CH2CHCHCH2 1,3-Butadiene 7.776 8.881 -1.104
S Sulfur atom 1.857 2.900 -1.043
O3 Ozone 2.078 3.079 -1.001
H2S Hydrogen sulfide 2.837 3.631 -0.794
C5H5N Pyridine 8.736 9.493 -0.757
C6H5CHO benzaldehyde 12.063 12.800 -0.737
C6H5F Fluorobenzene 9.482 10.200 -0.718
NO2 Nitrogen dioxide 2.206 2.910 -0.704
CH2CO Ketene 3.695 4.400 -0.704
HCl Hydrogen chloride 1.813 2.515 -0.701
C4H4O Furan 6.545 7.230 -0.685
C6H5OCH3 Anisole 12.415 13.100 -0.685
C4H5N Pyrrole 7.259 7.940 -0.681
C10H8 naphthalene 16.738 17.400 -0.662
C6H5OH phenol 10.272 10.909 -0.637
NF3 Nitrogen trifluoride 2.191 2.810 -0.619
N2H4 Hydrazine 2.863 3.460 -0.597
N2O Nitrous oxide 2.411 2.998 -0.587
C2H2 Acetylene 2.907 3.487 -0.580
CH3CCH propyne 4.989 5.550 -0.561
C2H4 Ethylene 3.651 4.188 -0.537
C2H8N2 Ethylenediamine 6.664 7.200 -0.536
C6H6 Benzene 9.425 9.959 -0.535
C2N2 Cyanogen 4.494 5.015 -0.521
CH3NO2 Methane, nitro- 4.283 4.800 -0.516
C5H12 Propane, 2,2-dimethyl- 9.733 10.240 -0.507
C6H5CHCH2 Styrene 13.919 14.409 -0.490
C6H12 hex-1-ene 11.181 11.650 -0.469
CH2CHCHO Acrolein 5.916 6.379 -0.463
O2 Oxygen diatomic 1.113 1.562 -0.449
CF4 Carbon tetrafluoride 2.380 2.824 -0.444
C2H4O Ethylene oxide 3.988 4.431 -0.443
CHF3 Methane, trifluoro- 2.372 2.801 -0.429
C4H4O2 2-Oxetanone, 4-methylene- 7.573 8.000 -0.427
CH2F2 Methane, difluoro- 2.335 2.761 -0.426
C3H6 Cyclopropane 5.216 5.640 -0.424
NH3 Ammonia 1.683 2.103 -0.420
H2O Water 1.084 1.501 -0.417
CH3CH(NH2)CH3 2-Propanamine 7.353 7.769 -0.417
CH3COOH Acetic acid 4.733 5.149 -0.416
C6H5NH2 aniline 11.169 11.581 -0.412
C2H6O2 1,2-Ethanediol 5.299 5.710 -0.411
HCN Hydrogen cyanide 2.184 2.593 -0.409
NO Nitric oxide 1.294 1.698 -0.404
CHONH2 formamide 3.691 4.080 -0.389
CH3CH2NH2 Ethylamine 5.482 5.870 -0.387
F2 Fluorine diatomic 0.775 1.160 -0.385
H2CO Formaldehyde 2.386 2.770 -0.383
C6H10O cyclohexanone 10.678 11.061 -0.383
C5H10 Cyclopentane 8.821 9.170 -0.349
HCOOH Formic acid 2.974 3.319 -0.345
CH2CHCH3 Propene 5.662 5.990 -0.328
CH3CH2OH Ethanol 4.785 5.112 -0.327
CO2 Carbon dioxide 2.183 2.507 -0.324
CH3COCH2CH3 2-Butanone 7.866 8.190 -0.324
CH3CF3 Ethane, 1,1,1-trifluoro- 4.078 4.400 -0.322
CH3OH Methyl alcohol 2.895 3.210 -0.315
CH3OCHO methyl formate 4.752 5.050 -0.298
BF3 Borane, trifluoro- 2.122 2.420 -0.298
C6H5CH3 toluene 11.573 11.861 -0.288
C5H10 2-Pentene, (E)- 9.553 9.839 -0.287
CH3OCH3 Dimethyl ether 4.877 5.160 -0.283
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.601 7.880 -0.279
CHOCHCHCH3 2-Butenal 8.224 8.500 -0.276
CH3CH2CHO Propanal 6.080 6.350 -0.270
C5H10O 3-Pentanone 9.672 9.930 -0.257
C4H8O Furan, tetrahydro- 7.624 7.880 -0.257
C6H5NO2 Nitrobenzene 12.006 12.259 -0.254
CH3CONH2 Acetamide 5.418 5.670 -0.252
N2 Nitrogen diatomic 1.458 1.710 -0.252
HF Hydrogen fluoride 0.552 0.800 -0.248
CH3CCCH3 2-Butyne 7.233 7.480 -0.247
CH2CCH2 allene 5.448 5.690 -0.242
CH3NH2 methyl amine 3.514 3.754 -0.239
CHOCH2CH2CH3 Butanal 7.942 8.180 -0.237
C4H10O Methyl propyl ether 8.626 8.860 -0.234
CO Carbon monoxide 1.728 1.953 -0.225
CH3F Methyl fluoride 2.318 2.540 -0.222
C3H8O3 1,2,3-Propanetriol 7.645 7.860 -0.214
HCOOC2H5 Ethyl formate 6.670 6.880 -0.211
CH3COOCH3 methyl acetate 6.610 6.811 -0.200
CH3COCH3 Acetone 6.071 6.270 -0.199
FCN Cyanogen fluoride 2.353 2.550 -0.197
CH3CN Acetonitrile 4.093 4.280 -0.187
C5H10O 2-Pentanone 9.747 9.930 -0.183
PH3 Phosphine 4.073 4.237 -0.163
HD Deuterium hydride 0.638 0.791 -0.152
CH2CHCH2CH2CH3 1-pentene 9.500 9.650 -0.150
H2 Hydrogen diatomic 0.638 0.787 -0.149
D2 Deuterium diatomic 0.638 0.783 -0.145
C6H10 1-Hexyne 10.775 10.900 -0.126
C4H2 Diacetylene 6.688 6.811 -0.122
CH3CHCHCH3 2-Butene, (E)- 7.767 7.880 -0.114
CH3CH2CH2CH3 Butane 7.908 8.020 -0.111
CH4 Methane 2.344 2.448 -0.104
C4H5N (E)-2-Butenenitrile 8.097 8.201 -0.104
C3H6O3 1,3,5-Trioxane 6.917 7.020 -0.103
C5H12 Pentane 9.779 9.879 -0.100
SiH4 Silane 4.680 4.777 -0.098
CH3CH(CH3)CH3 Isobutane 7.912 8.009 -0.097
C4H10O 2-Butanol, (.+/-.)- 8.474 8.570 -0.096
C5H12O Propane, 1-ethoxy- 10.608 10.680 -0.072
C4H8O2 1,4-Dioxane 8.377 8.430 -0.054
C3H7OH 1-Propanol 6.619 6.670 -0.051
C2H6 Ethane 4.179 4.226 -0.048
H2+ Hydrogen cation 0.437 0.469 -0.032
C5H9N Propanenitrile, 2,2-dimethyl- 9.566 9.591 -0.025
CH3CHOHCH3 Isopropyl alcohol 6.665 6.670 -0.005
C4H10O Ethoxy ethane 8.739 8.730 0.009
CH3CHO Acetaldehyde 4.320 4.278 0.042
C6H14 Hexane 11.673 11.630 0.044
C6H5CN phenyl cyanide 12.049 11.981 0.068
CH3NHCH3 Dimethylamine 5.524 5.447 0.077
C3H2N2 Malononitrile 5.895 5.790 0.105
C3H8 Propane 6.046 5.921 0.125
C7H16 heptane 13.579 13.371 0.208
C5H8 Spiropentane 8.472 8.049 0.423
N(CH3)3 Trimethylamine 7.537 7.076 0.461
C12H10 biphenyl 20.540 19.640 0.899
C5H12 Butane, 2-methyl- 9.715 8.770 0.945
MgO magnesium oxide 6.845 1.750 5.095