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 PBEPBE/cc-pV(T+d)Z

species name calculated experimental difference
NaLi lithium sodium 33.052 39.999 -6.948
Li Lithium atom 20.908 24.330 -3.422
CS2 Carbon disulfide 7.040 8.749 -1.708
Si Silicon atom 4.109 5.380 -1.271
C5H12O 1-Pentanol 10.369 11.581 -1.211
Na Sodium atom 22.930 24.110 -1.180
Cl2 Chlorine diatomic 3.442 4.610 -1.168
Cl2 Chlorine diatomic 3.442 4.610 -1.168
CH2CHCHCH2 1,3-Butadiene 7.831 8.881 -1.049
S Sulfur atom 1.880 2.900 -1.020
O3 Ozone 2.134 3.079 -0.945
Cl Chlorine atom 1.353 2.180 -0.827
OCS Carbonyl sulfide 4.268 5.090 -0.822
H2S Hydrogen sulfide 2.829 3.631 -0.802
H2S Hydrogen sulfide 2.829 3.631 -0.802
HCl Hydrogen chloride 1.818 2.515 -0.696
HCl Hydrogen chloride 1.818 2.515 -0.696
CH3Cl Methyl chloride 3.738 4.416 -0.678
CH2CO Ketene 3.723 4.400 -0.676
NO2 Nitrogen dioxide 2.242 2.910 -0.669
C5H5N Pyridine 8.831 9.493 -0.662
SO2 Sulfur dioxide 3.232 3.882 -0.651
C4H4O Furan 6.616 7.230 -0.613
C4H5N Pyrrole 7.327 7.940 -0.613
C6H5CHO benzaldehyde 12.220 12.800 -0.580
C2H2 Acetylene 2.917 3.487 -0.570
CH3CCH propyne 4.984 5.550 -0.566
N2O Nitrous oxide 2.436 2.998 -0.562
N2H4 Hydrazine 2.902 3.460 -0.558
C6H5OCH3 Anisole 12.557 13.100 -0.543
C5H12 Propane, 2,2-dimethyl- 9.697 10.240 -0.542
C2H4 Ethylene 3.659 4.188 -0.529
C2H8N2 Ethylenediamine 6.680 7.200 -0.521
NF3 Nitrogen trifluoride 2.291 2.810 -0.519
C6H5OH phenol 10.396 10.909 -0.514
C2N2 Cyanogen 4.549 5.015 -0.465
C6H12 hex-1-ene 11.191 11.650 -0.459
CH3NO2 Methane, nitro- 4.345 4.800 -0.455
CH3CH(NH2)CH3 2-Propanamine 7.322 7.769 -0.448
C6H6 Benzene 9.530 9.959 -0.430
C10H8 naphthalene 16.973 17.400 -0.427
O2 Oxygen diatomic 1.137 1.562 -0.425
C3H8O2 Methane, dimethoxy- 7.280 7.700 -0.420
C2H4O Ethylene oxide 4.016 4.431 -0.415
CH2CHCHO Acrolein 5.967 6.379 -0.413
H2O Water 1.093 1.501 -0.408
CH2F2 Methane, difluoro- 2.353 2.761 -0.408
NH3 Ammonia 1.698 2.103 -0.405
C3H6 Cyclopropane 5.236 5.640 -0.404
CH3CH2NH2 Ethylamine 5.473 5.870 -0.396
HCN Hydrogen cyanide 2.200 2.593 -0.393
CHF3 Methane, trifluoro- 2.409 2.801 -0.392
NO Nitric oxide 1.307 1.698 -0.391
C2H6O2 1,2-Ethanediol 5.321 5.710 -0.389
CF4 Carbon tetrafluoride 2.443 2.824 -0.382
H2CO Formaldehyde 2.388 2.770 -0.382
CH3COOH Acetic acid 4.776 5.149 -0.373
CHONH2 formamide 3.715 4.080 -0.365
F2 Fluorine diatomic 0.806 1.160 -0.354
C4H4O2 2-Oxetanone, 4-methylene- 7.662 8.000 -0.339
C6H10O cyclohexanone 10.727 11.061 -0.333
CH3CH2OH Ethanol 4.780 5.112 -0.333
CH2CHCH3 Propene 5.658 5.990 -0.332
HCOOH Formic acid 2.998 3.319 -0.321
CH3OH Methyl alcohol 2.897 3.210 -0.312
C6H5CHCH2 Styrene 14.112 14.409 -0.298
C6H5NH2 aniline 11.283 11.581 -0.297
C5H10 2-Pentene, (E)- 9.544 9.839 -0.296
CH3COCH2CH3 2-Butanone 7.895 8.190 -0.295
CO2 Carbon dioxide 2.213 2.507 -0.294
CH3OCH3 Dimethyl ether 4.868 5.160 -0.292
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.592 7.880 -0.288
CH3CCCH3 2-Butyne 7.202 7.480 -0.278
CH3CF3 Ethane, 1,1,1-trifluoro- 4.133 4.400 -0.266
CH3CH2CHO Propanal 6.084 6.350 -0.265
BF3 Borane, trifluoro- 2.162 2.420 -0.258
CH3OCHO methyl formate 4.800 5.050 -0.250
CHOCHCHCH3 2-Butenal 8.251 8.500 -0.249
N2 Nitrogen diatomic 1.463 1.710 -0.247
HF Hydrogen fluoride 0.558 0.800 -0.243
C4H10O Methyl propyl ether 8.622 8.860 -0.238
C4H8O Furan, tetrahydro- 7.644 7.880 -0.236
CH3NH2 methyl amine 3.519 3.754 -0.235
CHOCH2CH2CH3 Butanal 7.950 8.180 -0.230
CO Carbon monoxide 1.728 1.953 -0.225
CH3F Methyl fluoride 2.317 2.540 -0.223
C5H10O 3-Pentanone 9.710 9.930 -0.220
CH2CCH2 allene 5.475 5.690 -0.215
CH3CONH2 Acetamide 5.465 5.670 -0.204
PH3 Phosphine 4.033 4.237 -0.204
SiH4 Silane 4.582 4.777 -0.196
C6H5CH3 toluene 11.669 11.861 -0.192
CH3CN Acetonitrile 4.100 4.280 -0.179
HD Deuterium hydride 0.613 0.791 -0.178
H2 Hydrogen diatomic 0.613 0.787 -0.174
C5H11N Piperidine 10.148 10.320 -0.171
D2 Deuterium diatomic 0.613 0.783 -0.170
CH3COCH3 Acetone 6.100 6.270 -0.170
FCN Cyanogen fluoride 2.390 2.550 -0.160
C3H8O3 1,2,3-Propanetriol 7.704 7.860 -0.156
HCOOC2H5 Ethyl formate 6.728 6.880 -0.152
CH3COOCH3 methyl acetate 6.663 6.811 -0.148
CH2CHCH2CH2CH3 1-pentene 9.509 9.650 -0.141
CH3CH2CH2CH3 Butane 7.881 8.020 -0.139
CH3CH(CH3)CH3 Isobutane 7.875 8.009 -0.134
CH3CHCHCH3 2-Butene, (E)- 7.750 7.880 -0.131
C5H12 Pentane 9.758 9.879 -0.122
CH4 Methane 2.327 2.448 -0.121
C6H10 1-Hexyne 10.784 10.900 -0.116
C4H10O 2-Butanol, (.+/-.)- 8.471 8.570 -0.098
C5H11N Piperidine 10.232 10.320 -0.087
C4H2 Diacetylene 6.738 6.811 -0.073
C4H5N (E)-2-Butenenitrile 8.128 8.201 -0.073
C2H6 Ethane 4.160 4.226 -0.066
C5H12O Propane, 1-ethoxy- 10.616 10.680 -0.063
C3H7OH 1-Propanol 6.609 6.670 -0.061
H2+ Hydrogen cation 0.411 0.469 -0.058
C6H5NO2 Nitrobenzene 12.212 12.259 -0.048
C3H6O3 1,3,5-Trioxane 6.984 7.020 -0.036
C4H8O2 1,4-Dioxane 8.414 8.430 -0.017
CH3CHOHCH3 Isopropyl alcohol 6.654 6.670 -0.016
C5H9N Propanenitrile, 2,2-dimethyl- 9.602 9.591 0.011
C4H10O Ethoxy ethane 8.741 8.730 0.011
C6H14 Hexane 11.659 11.630 0.029
CH3CHO Acetaldehyde 4.321 4.278 0.043
CH3NHCH3 Dimethylamine 5.494 5.447 0.046
C3H8 Propane 6.019 5.921 0.097
C3H2N2 Malononitrile 5.947 5.790 0.158
C7H16 heptane 13.570 13.371 0.199
C6H5CN phenyl cyanide 12.217 11.981 0.237
N(CH3)3 Trimethylamine 7.492 7.076 0.416
C5H8 Spiropentane 8.537 8.049 0.488
Be Beryllium atom 6.354 5.600 0.754
C5H12 Butane, 2-methyl- 9.682 8.770 0.912
C12H10 biphenyl 20.739 19.640 1.098
MgO magnesium oxide 7.430 1.750 5.680