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 B3LYPultrafine/cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 4.677    
CSe2 Carbon diselenide 9.377 11.269 -1.892
PBr3 Phosphorus tribromide 12.505 14.380 -1.875
CHBr3 bromoform 10.091 11.840 -1.749
CH2CHCHCH2 1,3-Butadiene 7.132 8.881 -1.749
PCl3 Phosphorus trichloride 8.916 10.634 -1.718
AsCl3 Arsenous trichloride 9.792 11.370 -1.578
BCl3 Borane, trichloro- 7.154 8.700 -1.546
CH2Cl2 Methylene chloride 5.292 6.659 -1.368
CH2ClCHCl2 1,1,2-trichloroethane 8.898 10.260 -1.363
(CH3)3CC(CH3)3 tetramethylbutane 14.348 15.610 -1.262
CH2CHCHCH2 1,3-Butadiene 7.622 8.881 -1.258
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.177 8.401 -1.224
CHFCl2 fluorodichloromethane 5.393 6.611 -1.217
Cl2 Chlorine diatomic 3.419 4.610 -1.191
CCl2O Phosgene 5.623 6.790 -1.167
CH3CCl3 Ethane, 1,1,1-trichloro- 8.964 10.120 -1.156
H2Se Hydrogen selenide 3.629 4.770 -1.141
CFCl3 Trichloromonofluoromethane 7.109 8.249 -1.141
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.893 8.030 -1.137
PF3 Phosphorus trifluoride 3.280 4.414 -1.134
C2H4S Thiirane 5.838 6.910 -1.072
CH3CH2Cl Ethyl chloride 5.554 6.590 -1.035
C2H6O2S Dimethyl sulfone 7.383 8.401 -1.018
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.494 6.499 -1.005
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.153 8.150 -0.997
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.526 6.499 -0.974
O3 Ozone 2.117 3.079 -0.962
CH3SCH3 Dimethyl sulfide 6.607 7.550 -0.943
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.061 8.000 -0.940
CF2Cl2 difluorodichloromethane 5.432 6.370 -0.938
CH3CHCl2 Ethane, 1,1-dichloro- 7.225 8.161 -0.935
CHClCCl2 Trichloroethylene 8.819 9.751 -0.932
C5H11Cl Pentane, 1-chloro- 11.080 12.000 -0.920
C10H8 naphthalene 16.489 17.400 -0.911
C5H5N Pyridine 8.601 9.493 -0.892
CH2CCl2 Ethene, 1,1-dichloro- 6.977 7.830 -0.853
H2S Hydrogen sulfide 2.785 3.631 -0.846
H2S Hydrogen sulfide 2.785 3.631 -0.845
CH3CH2SH ethanethiol 6.537 7.380 -0.843
CF3Cl Methane, chlorotrifluoro- 3.814 4.650 -0.836
C2H8N2 Ethylenediamine 6.386 7.200 -0.814
C4H5N Pyrrole 7.141 7.940 -0.799
SeF6 Selenium hexafluoride 4.521 5.320 -0.799
CH2ClCH2OH 2-Chloroethanol 6.086 6.880 -0.795
C4H4O Furan 6.436 7.230 -0.794
CH3CH2SH ethanethiol 6.601 7.380 -0.779
CH2FCl fluorochloromethane 3.731 4.509 -0.779
CH2CO Ketene 3.631 4.400 -0.769
CH3Cl Methyl chloride 3.656 4.416 -0.760
C6H10O cyclohexanone 10.305 11.061 -0.755
C6H15N triethylamine 12.638 13.380 -0.742
HCl Hydrogen chloride 1.775 2.515 -0.740
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.276 8.000 -0.725
CH3CCH propyne 4.829 5.550 -0.721
C5H8O Cyclopentanone 8.533 9.250 -0.717
SO2 Sulfur dioxide 3.169 3.882 -0.714
NO2 Nitrogen dioxide 2.210 2.910 -0.700
NO2 Nitrogen dioxide 2.210 2.910 -0.700
N2H4 Hydrazine 2.793 3.460 -0.667
C6H5NH2 aniline 10.922 11.581 -0.658
CH3CH2COOH Propanoic Acid 6.304 6.960 -0.656
CH3SOCH3 Dimethyl sulfoxide 7.326 7.969 -0.644
CHF2Cl difluorochloromethane 3.798 4.440 -0.641
NF3 Nitrogen trifluoride 2.171 2.810 -0.639
CH3COCH2CH3 2-Butanone 7.567 8.190 -0.623
C6H12 hex-1-ene 11.028 11.650 -0.623
CH3CH2NH2 Ethylamine 5.248 5.870 -0.622
C2N2 Cyanogen 4.393 5.015 -0.621
C9H20 Nonane 16.750 17.370 -0.620
C2H2 Acetylene 2.867 3.487 -0.620
C2H6O2 1,2-Ethanediol 5.091 5.710 -0.619
N2O Nitrous oxide 2.381 2.998 -0.617
CH2CHCHO Acrolein 5.769 6.379 -0.611
CH3NO2 Methane, nitro- 4.194 4.800 -0.606
C2H4 Ethylene 3.584 4.188 -0.604
CHOCHCHCH3 2-Butenal 7.907 8.500 -0.593
CH3COOH Acetic acid 4.565 5.149 -0.584
CH3CCCH3 2-Butyne 6.908 7.480 -0.573
CHONH2 formamide 3.522 4.080 -0.558
CHONH2 formamide 3.522 4.080 -0.558
C2H4O Ethylene oxide 3.873 4.431 -0.558
C3H6 Cyclopropane 5.093 5.640 -0.547
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.508 8.049 -0.541
C4H8O Furan, tetrahydro- 7.344 7.880 -0.536
Si2H6 disilane 8.875 9.410 -0.535
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.346 7.880 -0.534
C4H4S Thiophene 8.483 9.010 -0.526
CH3CH2OH Ethanol 4.591 5.112 -0.522
CH2F2 Methane, difluoro- 2.241 2.761 -0.519
CH3CH2CHO Propanal 5.832 6.350 -0.518
CHF3 Methane, trifluoro- 2.286 2.801 -0.515
C5H11N Piperidine 9.815 10.320 -0.505
CH3OCH3 Dimethyl ether 4.657 5.160 -0.503
O2 Oxygen diatomic 1.060 1.562 -0.502
CH2CHCH3 Propene 5.494 5.990 -0.496
H2CO Formaldehyde 2.291 2.770 -0.478
C5H12 Pentane 9.404 9.879 -0.475
NH3 Ammonia 1.633 2.103 -0.469
HCOOH Formic acid 2.856 3.319 -0.464
CH3OCHO methyl formate 4.587 5.050 -0.463
CH3CONH2 Acetamide 5.211 5.670 -0.459
CH3CF3 Ethane, 1,1,1-trifluoro- 3.947 4.400 -0.453
HCOOC2H5 Ethyl formate 6.431 6.880 -0.450
H2O Water 1.053 1.501 -0.448
C6H5NO2 Nitrobenzene 11.812 12.259 -0.447
CH3COOCH3 methyl acetate 6.366 6.811 -0.445
HCN Hydrogen cyanide 2.148 2.593 -0.445
O2 Oxygen diatomic 1.131 1.562 -0.431
CH3COCH3 Acetone 5.842 6.270 -0.428
C4H8O2 1,4-Dioxane 8.002 8.430 -0.428
CH3OH Methyl alcohol 2.786 3.210 -0.424
C4H10O 1-Butanol 8.146 8.570 -0.424
CH3CH(CH3)CH3 Isobutane 7.595 8.009 -0.414
CH3CH2CH2CH3 Butane 7.606 8.020 -0.414
NO Nitric oxide 1.285 1.698 -0.414
NO Nitric oxide 1.285 1.698 -0.414
C6H14 Hexane 11.224 11.630 -0.406
CH3CHCHCH3 2-Butene, (E)- 7.480 7.880 -0.401
C4H8O2 Ethyl acetate 8.220 8.620 -0.400
C6H4Cl2 1,3-dichlorobenzene 13.336 13.729 -0.393
BF3 Borane, trifluoro- 2.030 2.420 -0.390
SiH4 Silane 4.402 4.777 -0.375
C3H6O3 1,3,5-Trioxane 6.647 7.020 -0.372
CO2 Carbon dioxide 2.139 2.507 -0.369
PF5 Phosphorus pentafluoride 3.282 3.650 -0.367
CH3NH2 methyl amine 3.390 3.754 -0.363
CH3NH2 methyl amine 3.390 3.754 -0.363
C4H10O Ethoxy ethane 8.367 8.730 -0.362
C3H7OC3H7 di-n-propyl ether 11.858 12.219 -0.361
F2 Fluorine diatomic 0.809 1.160 -0.351
CH2CCH2 allene 5.368 5.690 -0.322
CH3CN Acetonitrile 3.964 4.280 -0.316
C7H16 heptane 13.055 13.371 -0.315
CH3F Methyl fluoride 2.227 2.540 -0.313
CH3F Methyl fluoride 2.227 2.540 -0.313
C4H2 Diacetylene 6.517 6.811 -0.294
PH3 Phosphine 3.949 4.237 -0.287
N2 Nitrogen diatomic 1.435 1.710 -0.275
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
C2H6 Ethane 3.994 4.226 -0.232
Ne Neon atom 0.155 0.381 -0.226
C2H6 Ethane 4.035 4.226 -0.191
H2 Hydrogen diatomic 0.597 0.787 -0.191
CH4 Methane 2.262 2.448 -0.186
CH3NHCH3 Dimethylamine 5.269 5.447 -0.178
CH3CHO Acetaldehyde 4.130 4.278 -0.148
C3H8 Propane 5.819 5.921 -0.103
C2H5SC2H5 Diethyl sulfide 10.460 10.549 -0.090
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
C10H8 Azulene 18.001 15.520 2.481