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 mPW1PW91/cc-pV(T+d)Z

species name calculated experimental difference
NaLi lithium sodium 34.186 39.999 -5.813
Li Lithium atom 21.911 24.330 -2.419
C5H12O 1-Pentanol 9.808 11.581 -1.772
CH2CHCHCH2 1,3-Butadiene 7.554 8.881 -1.327
C6H5CHO benzaldehyde 11.658 12.800 -1.142
C6H5OCH3 Anisole 11.981 13.100 -1.118
C10H8 naphthalene 16.316 17.400 -1.084
S Sulfur atom 1.866 2.900 -1.034
C5H12 Propane, 2,2-dimethyl- 9.214 10.240 -1.026
O3 Ozone 2.092 3.079 -0.987
C6H12 hex-1-ene 10.672 11.650 -0.978
C5H5N Pyridine 8.522 9.493 -0.971
C6H5F Fluorobenzene 9.253 10.200 -0.947
C6H5OH phenol 9.973 10.909 -0.936
C2H8N2 Ethylenediamine 6.285 7.200 -0.915
C6H10O cyclohexanone 10.154 11.061 -0.906
C6H5CHCH2 Styrene 13.511 14.409 -0.899
H2S Hydrogen sulfide 2.761 3.631 -0.869
C4H5N Pyrrole 7.078 7.940 -0.861
C4H4O Furan 6.378 7.230 -0.852
CH3CH(NH2)CH3 2-Propanamine 6.918 7.769 -0.851
Cl Chlorine atom 1.342 2.180 -0.838
CH2CO Ketene 3.606 4.400 -0.794
C6H5NH2 aniline 10.812 11.581 -0.769
C5H10 Cyclopentane 8.411 9.170 -0.758
CH3CCH propyne 4.795 5.550 -0.755
C5H10O 3-Pentanone 9.177 9.930 -0.753
C5H10 2-Pentene, (E)- 9.096 9.839 -0.744
C6H6 Benzene 9.225 9.959 -0.735
C5H11N Piperidine 9.587 10.320 -0.732
HCl Hydrogen chloride 1.784 2.515 -0.731
C4H10O Methyl propyl ether 8.130 8.860 -0.730
NO2 Nitrogen dioxide 2.191 2.910 -0.720
CH3COCH2CH3 2-Butanone 7.474 8.190 -0.717
C4H4O2 2-Oxetanone, 4-methylene- 7.287 8.000 -0.714
CH3CH2NH2 Ethylamine 5.163 5.870 -0.707
N2H4 Hydrazine 2.755 3.460 -0.705
NF3 Nitrogen trifluoride 2.108 2.810 -0.701
C2H6O2 1,2-Ethanediol 5.012 5.710 -0.698
CHOCHCHCH3 2-Butenal 7.811 8.500 -0.689
C5H12O Propane, 1-ethoxy- 10.000 10.680 -0.680
CH2CHCHO Acrolein 5.703 6.379 -0.676
C5H10O 2-Pentanone 9.256 9.930 -0.674
CHOCH2CH2CH3 Butanal 7.508 8.180 -0.672
CH3NO2 Methane, nitro- 4.133 4.800 -0.666
C3H8O3 1,2,3-Propanetriol 7.198 7.860 -0.661
CH3COOH Acetic acid 4.495 5.149 -0.655
C2N2 Cyanogen 4.360 5.015 -0.654
C4H8O Furan, tetrahydro- 7.232 7.880 -0.648
C6H10 1-Hexyne 10.259 10.900 -0.641
C6H5CH3 toluene 11.222 11.861 -0.639
N2O Nitrous oxide 2.364 2.998 -0.634
CH3CCCH3 2-Butyne 6.848 7.480 -0.633
C2H2 Acetylene 2.856 3.487 -0.631
C2H4 Ethylene 3.560 4.188 -0.628
CHONH2 formamide 3.462 4.080 -0.618
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.265 7.880 -0.615
C3H6 Cyclopropane 5.028 5.640 -0.612
C2H4O Ethylene oxide 3.820 4.431 -0.611
C5H12 Pentane 9.272 9.879 -0.608
C6H5NO2 Nitrobenzene 11.653 12.259 -0.607
CH3CH2CHO Propanal 5.747 6.350 -0.603
CH3CH2OH Ethanol 4.522 5.112 -0.590
CH3OCH3 Dimethyl ether 4.583 5.160 -0.577
C4H8O2 1,4-Dioxane 7.856 8.430 -0.575
CH2CHCH2CH2CH3 1-pentene 9.076 9.650 -0.574
C4H10O 2-Butanol, (.+/-.)- 7.998 8.570 -0.571
C6H14 Hexane 11.066 11.630 -0.563
HCOOC2H5 Ethyl formate 6.327 6.880 -0.554
CHF3 Methane, trifluoro- 2.252 2.801 -0.549
CH2CHCH3 Propene 5.441 5.990 -0.548
CH2F2 Methane, difluoro- 2.213 2.761 -0.547
CH3COOCH3 methyl acetate 6.265 6.811 -0.546
CF4 Carbon tetrafluoride 2.279 2.824 -0.545
CH3CONH2 Acetamide 5.130 5.670 -0.539
CH3OCHO methyl formate 4.515 5.050 -0.535
CH3CH(CH3)CH3 Isobutane 7.488 8.009 -0.521
CH3CH2CH2CH3 Butane 7.499 8.020 -0.520
CH3COCH3 Acetone 5.752 6.270 -0.518
CH3CF3 Ethane, 1,1,1-trifluoro- 3.889 4.400 -0.510
HCOOH Formic acid 2.810 3.319 -0.510
H2CO Formaldehyde 2.263 2.770 -0.507
C4H10O Ethoxy ethane 8.224 8.730 -0.505
C7H16 heptane 12.873 13.371 -0.497
NH3 Ammonia 1.618 2.103 -0.485
C3H6O3 1,3,5-Trioxane 6.535 7.020 -0.484
CH3CHCHCH3 2-Butene, (E)- 7.397 7.880 -0.484
C4H5N (E)-2-Butenenitrile 7.734 8.201 -0.467
CH3OH Methyl alcohol 2.749 3.210 -0.461
H2O Water 1.041 1.501 -0.460
HCN Hydrogen cyanide 2.136 2.593 -0.457
C5H9N Propanenitrile, 2,2-dimethyl- 9.139 9.591 -0.452
C Carbon atom 1.314 1.760 -0.446
O2 Oxygen diatomic 1.128 1.562 -0.434
BF3 Borane, trifluoro- 2.001 2.420 -0.419
NO Nitric oxide 1.280 1.698 -0.418
B Boron atom 2.616 3.030 -0.414
C3H7OH 1-Propanol 6.259 6.670 -0.411
CH3NH2 methyl amine 3.346 3.754 -0.408
O Oxygen atom 0.402 0.802 -0.400
SiH4 Silane 4.384 4.777 -0.393
CO2 Carbon dioxide 2.117 2.507 -0.391
CH3CHOHCH3 Isopropyl alcohol 6.280 6.670 -0.390
H Hydrogen atom 0.286 0.667 -0.381
F2 Fluorine diatomic 0.795 1.160 -0.365
CH2CCH2 allene 5.327 5.690 -0.363
CH3CN Acetonitrile 3.932 4.280 -0.347
C4H2 Diacetylene 6.466 6.811 -0.345
CH3F Methyl fluoride 2.202 2.540 -0.338
PH3 Phosphine 3.914 4.237 -0.322
F Fluorine atom 0.241 0.557 -0.316
N2 Nitrogen diatomic 1.432 1.710 -0.278
CO Carbon monoxide 1.676 1.953 -0.277
HF Hydrogen fluoride 0.533 0.800 -0.268
FCN Cyanogen fluoride 2.284 2.550 -0.266
C6H5CN phenyl cyanide 11.715 11.981 -0.266
CH3NHCH3 Dimethylamine 5.188 5.447 -0.260
C2H6 Ethane 3.982 4.226 -0.244
Ne Neon atom 0.155 0.381 -0.226
CH3CHO Acetaldehyde 4.066 4.278 -0.212
CH4 Methane 2.236 2.448 -0.212
HD Deuterium hydride 0.597 0.791 -0.194
H2 Hydrogen diatomic 0.597 0.787 -0.191
D2 Deuterium diatomic 0.597 0.783 -0.186
C3H8 Propane 5.738 5.921 -0.183
He Helium atom 0.096 0.208 -0.112
C3H2N2 Malononitrile 5.694 5.790 -0.096
H2+ Hydrogen cation 0.402 0.469 -0.068
N(CH3)3 Trimethylamine 7.050 7.076 -0.026
Na Sodium atom 24.205 24.110 0.095
C5H8 Spiropentane 8.154 8.049 0.105
C12H10 biphenyl 19.770 19.640 0.130
C5H12 Butane, 2-methyl- 9.201 8.770 0.431
Be Beryllium atom 6.367 5.600 0.767
MgO magnesium oxide 7.733 1.750 5.983