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 B3LYP/cc-pV(T+d)Z

species name calculated experimental difference
NaLi lithium sodium 31.525 39.999 -8.474
Li Lithium atom 20.879 24.330 -3.451
CS2 Carbon disulfide 6.995 8.749 -1.754
PCl3 Phosphorus trichloride 8.909 10.634 -1.725
C5H12O 1-Pentanol 9.956 11.581 -1.625
BCl3 Borane, trichloro- 7.199 8.700 -1.501
CH2Cl2 Methylene chloride 5.320 6.659 -1.339
CH2ClCHCl2 1,1,2-trichloroethane 8.931 10.260 -1.329
CH2CHCHCH2 1,3-Butadiene 7.624 8.881 -1.257
CHFCl2 fluorodichloromethane 5.421 6.611 -1.190
Cl2 Chlorine diatomic 3.440 4.610 -1.170
Cl2 Chlorine diatomic 3.440 4.610 -1.170
SiCl4 Silane, tetrachloro- 10.102 11.269 -1.167
PF3 Phosphorus trifluoride 3.263 4.414 -1.151
CCl4 Carbon tetrachloride 8.860 10.002 -1.142
CCl2O Phosgene 5.650 6.790 -1.140
CH3CCl3 Ethane, 1,1,1-trichloro- 8.998 10.120 -1.122
CFCl3 Trichloromonofluoromethane 7.147 8.249 -1.102
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.931 8.030 -1.099
C2H4S Thiirane 5.831 6.910 -1.079
CHCl3 Chloroform 7.074 8.129 -1.055
S Sulfur atom 1.852 2.900 -1.048
C6H5CHO benzaldehyde 11.820 12.800 -0.980
C6H5OCH3 Anisole 12.125 13.100 -0.974
O3 Ozone 2.117 3.079 -0.962
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.191 8.150 -0.959
CH3SCH3 Dimethyl sulfide 6.603 7.550 -0.947
CF2Cl2 difluorodichloromethane 5.458 6.370 -0.912
C10H8 naphthalene 16.490 17.400 -0.910
OCS Carbonyl sulfide 4.198 5.090 -0.892
C5H12 Propane, 2,2-dimethyl- 9.347 10.240 -0.892
C5H5N Pyridine 8.601 9.493 -0.892
CHClCCl2 Trichloroethylene 8.872 9.751 -0.879
C6H5F Fluorobenzene 9.338 10.200 -0.862
H2S Hydrogen sulfide 2.779 3.631 -0.851
H2S Hydrogen sulfide 2.779 3.631 -0.851
CH3CH2SH ethanethiol 6.529 7.380 -0.851
C6H12 hex-1-ene 10.802 11.650 -0.848
Cl Chlorine atom 1.335 2.180 -0.845
CF3Cl Methane, chlorotrifluoro- 3.828 4.650 -0.822
CH2CCl2 Ethene, 1,1-dichloro- 7.009 7.830 -0.821
C2H8N2 Ethylenediamine 6.386 7.200 -0.814
C6H5OH phenol 10.102 10.909 -0.808
C4H5N Pyrrole 7.141 7.940 -0.799
C4H4O Furan 6.437 7.230 -0.793
CH2CO Ketene 3.631 4.400 -0.769
CH2FCl fluorochloromethane 3.745 4.509 -0.764
SO2 Sulfur dioxide 3.123 3.882 -0.759
C3H8O2 Methane, dimethoxy- 6.941 7.700 -0.759
C6H10O cyclohexanone 10.306 11.061 -0.754
C6H5CHCH2 Styrene 13.660 14.409 -0.749
CH3Cl Methyl chloride 3.671 4.416 -0.745
CH3CH(NH2)CH3 2-Propanamine 7.027 7.769 -0.743
HCl Hydrogen chloride 1.792 2.515 -0.722
HCl Hydrogen chloride 1.792 2.515 -0.722
SF6 Sulfur Hexafluoride 3.768 4.490 -0.722
CH3CCH propyne 4.829 5.550 -0.721
NO2 Nitrogen dioxide 2.210 2.910 -0.700
N2H4 Hydrazine 2.793 3.460 -0.667
C6H6 Benzene 9.304 9.959 -0.656
NF3 Nitrogen trifluoride 2.171 2.810 -0.639
C5H10 2-Pentene, (E)- 9.204 9.839 -0.636
CH3CH2NH2 Ethylamine 5.240 5.870 -0.630
CHF2Cl difluorochloromethane 3.811 4.440 -0.629
C2N2 Cyanogen 4.393 5.015 -0.622
N2O Nitrous oxide 2.378 2.998 -0.620
C2H6O2 1,2-Ethanediol 5.090 5.710 -0.620
C2H2 Acetylene 2.867 3.487 -0.620
C4H4O2 2-Oxetanone, 4-methylene- 7.389 8.000 -0.611
CH2CHCHO Acrolein 5.769 6.379 -0.611
CH3NO2 Methane, nitro- 4.193 4.800 -0.607
C5H10 Cyclopentane 8.565 9.170 -0.605
C2H4 Ethylene 3.584 4.188 -0.604
CH3COCH2CH3 2-Butanone 7.589 8.190 -0.602
CHOCHCHCH3 2-Butenal 7.907 8.500 -0.593
CH3COOH Acetic acid 4.566 5.149 -0.584
C4H10O Methyl propyl ether 8.278 8.860 -0.582
C5H11N Piperidine 9.742 10.320 -0.577
Si2H6 disilane 8.836 9.410 -0.574
CH3CCCH3 2-Butyne 6.907 7.480 -0.573
CHOCH2CH2CH3 Butanal 7.619 8.180 -0.561
C2H4O Ethylene oxide 3.873 4.431 -0.557
CHONH2 formamide 3.527 4.080 -0.553
C3H6 Cyclopropane 5.093 5.640 -0.547
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.347 7.880 -0.534
C5H10O 2-Pentanone 9.397 9.930 -0.533
C4H4S Thiophene 8.480 9.010 -0.530
C6H5CH3 toluene 11.332 11.861 -0.528
CH3CH2OH Ethanol 4.591 5.112 -0.522
C6H10 1-Hexyne 10.381 10.900 -0.520
CH2F2 Methane, difluoro- 2.241 2.761 -0.519
CH3CH2CHO Propanal 5.832 6.350 -0.517
CHF3 Methane, trifluoro- 2.286 2.801 -0.515
C4H8O Furan, tetrahydro- 7.366 7.880 -0.514
C5H12O Propane, 1-ethoxy- 10.169 10.680 -0.511
CF4 Carbon tetrafluoride 2.319 2.824 -0.506
C5H11N Piperidine 9.815 10.320 -0.504
C3H8O3 1,2,3-Propanetriol 7.357 7.860 -0.502
CH3OCH3 Dimethyl ether 4.658 5.160 -0.502
CH2CHCH3 Propene 5.494 5.990 -0.496
H2CO Formaldehyde 2.291 2.770 -0.478
C5H12 Pentane 9.405 9.879 -0.475
C Carbon atom 1.286 1.760 -0.474
NH3 Ammonia 1.634 2.103 -0.469
HCN Hydrogen cyanide 2.126 2.593 -0.467
CH3CONH2 Acetamide 5.204 5.670 -0.466
CH3COOCH3 methyl acetate 6.347 6.811 -0.464
SiF4 Silicon tetrafluoride 2.856 3.319 -0.463
CH3OCHO methyl formate 4.587 5.050 -0.463
CH2CHCH2CH2CH3 1-pentene 9.187 9.650 -0.463
HCOOH Formic acid 2.859 3.319 -0.460
CH3CF3 Ethane, 1,1,1-trifluoro- 3.947 4.400 -0.453
C6H5NO2 Nitrobenzene 11.810 12.259 -0.449
H2O Water 1.053 1.501 -0.448
B Boron atom 2.590 3.030 -0.440
C4H10O 2-Butanol, (.+/-.)- 8.136 8.570 -0.434
O2 Oxygen diatomic 1.131 1.562 -0.431
C4H8O2 1,4-Dioxane 8.003 8.430 -0.428
CH3COCH3 Acetone 5.842 6.270 -0.428
CH3OH Methyl alcohol 2.786 3.210 -0.423
CH3CH2CH2CH3 Butane 7.605 8.020 -0.414
CH3CH(CH3)CH3 Isobutane 7.595 8.009 -0.414
NO Nitric oxide 1.285 1.698 -0.414
C6H14 Hexane 11.224 11.630 -0.406
O Oxygen atom 0.398 0.802 -0.404
PF5 Phosphorus pentafluoride 3.248 3.650 -0.402
SiH4 Silane 4.380 4.777 -0.398
SiH4 Silane 4.380 4.777 -0.398
C4H5N (E)-2-Butenenitrile 7.809 8.201 -0.392
BF3 Borane, trifluoro- 2.030 2.420 -0.390
H Hydrogen atom 0.281 0.667 -0.386
CH3CHCHCH3 2-Butene, (E)- 7.501 7.880 -0.379
C3H6O3 1,3,5-Trioxane 6.648 7.020 -0.372
CO2 Carbon dioxide 2.139 2.507 -0.369
CH3NH2 methyl amine 3.390 3.754 -0.364
C4H10O Ethoxy ethane 8.367 8.730 -0.363
F2 Fluorine diatomic 0.809 1.160 -0.351
C5H9N Propanenitrile, 2,2-dimethyl- 9.252 9.591 -0.339
HCOOC2H5 Ethyl formate 6.549 6.880 -0.331
CH2CCH2 allene 5.368 5.690 -0.322
C3H7OH 1-Propanol 6.353 6.670 -0.317
F Fluorine atom 0.240 0.557 -0.317
CH3CN Acetonitrile 3.963 4.280 -0.316
C7H16 heptane 13.055 13.371 -0.315
CH3F Methyl fluoride 2.227 2.540 -0.313
PH3 Phosphine 3.935 4.237 -0.301
PH3 Phosphine 3.935 4.237 -0.301
C4H2 Diacetylene 6.517 6.811 -0.294
CH3CHOHCH3 Isopropyl alcohol 6.393 6.670 -0.277
N2 Nitrogen diatomic 1.435 1.710 -0.275
CO Carbon monoxide 1.685 1.953 -0.268
HF Hydrogen fluoride 0.539 0.800 -0.261
FCN Cyanogen fluoride 2.304 2.550 -0.246
Ne Neon atom 0.155 0.381 -0.226
HD Deuterium hydride 0.597 0.791 -0.194
H2 Hydrogen diatomic 0.597 0.787 -0.191
C2H6 Ethane 4.036 4.226 -0.191
D2 Deuterium diatomic 0.597 0.783 -0.186
CH4 Methane 2.262 2.448 -0.186
CH3NHCH3 Dimethylamine 5.269 5.447 -0.178
C6H5CN phenyl cyanide 11.828 11.981 -0.153
CH3CHO Acetaldehyde 4.130 4.278 -0.148
He Helium atom 0.095 0.208 -0.113
C3H8 Propane 5.819 5.921 -0.103
H2+ Hydrogen cation 0.408 0.469 -0.062
C3H2N2 Malononitrile 5.734 5.790 -0.056
N(CH3)3 Trimethylamine 7.170 7.076 0.094
C5H8 Spiropentane 8.272 8.049 0.223
C12H10 biphenyl 19.986 19.640 0.345
C5H12 Butane, 2-methyl- 9.344 8.770 0.574
MgO magnesium oxide 7.310 1.750 5.560