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
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III.G.11.

Comparison of polarizabilities for PBEPBE/cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 4.786    
NaLi lithium sodium 33.052 39.999 -6.948
Li Lithium atom 20.908 24.330 -3.422
CH3CHClCH2CH3 Butane, 2-chloro- 9.491 12.499 -3.008
CSe2 Carbon diselenide 9.452 11.269 -1.818
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.531 11.301 -1.769
CS2 Carbon disulfide 7.039 8.749 -1.710
PBr3 Phosphorus tribromide 12.788 14.380 -1.592
CH2CHCHCH2 1,3-Butadiene 7.344 8.881 -1.537
PCl3 Phosphorus trichloride 9.119 10.634 -1.515
CHBr3 bromoform 10.354 11.840 -1.486
AsCl3 Arsenous trichloride 10.007 11.370 -1.363
BCl3 Borane, trichloro- 7.368 8.700 -1.332
CH2Cl2 Methylene chloride 5.405 6.659 -1.254
C5H12O 1-Pentanol 10.369 11.581 -1.211
Cl2 Chlorine diatomic 3.418 4.610 -1.192
Cl2 Chlorine diatomic 3.418 4.610 -1.192
Na Sodium atom 22.930 24.110 -1.180
CH2ClCHCl2 1,1,2-trichloroethane 9.146 10.260 -1.114
Br2 Bromine diatomic 5.323 6.431 -1.108
H2Se Hydrogen selenide 3.703 4.770 -1.067
CHFCl2 fluorodichloromethane 5.553 6.611 -1.058
CH2CHCHCH2 1,3-Butadiene 7.831 8.881 -1.049
GeCl4 Germanium Tetrachloride 11.454 12.490 -1.036
BrCN Cyanogen bromide 4.794 5.824 -1.029
CCl2O Phosgene 5.782 6.790 -1.008
CCl3CHO trichloroacetaldehyde 9.513 10.500 -0.988
HBr hydrogen bromide 2.629 3.616 -0.986
CH3Br methyl bromide 4.626 5.610 -0.984
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.056 8.030 -0.974
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.427 8.401 -0.974
C2H4S Thiirane 5.938 6.910 -0.972
CCl4 Carbon tetrachloride 9.032 10.002 -0.971
PF3 Phosphorus trifluoride 3.445 4.414 -0.969
O3 Ozone 2.134 3.079 -0.945
CFCl3 Trichloromonofluoromethane 7.307 8.249 -0.943
CHCl3 Chloroform 7.210 8.129 -0.919
CH3CCl3 Ethane, 1,1,1-trichloro- 9.214 10.120 -0.905
CH3CH2Cl Ethyl chloride 5.704 6.590 -0.886
C16H10 Pyrene 28.834 29.720 -0.886
SiCl4 Silane, tetrachloro- 10.412 11.269 -0.858
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.676 6.499 -0.823
OCS Carbonyl sulfide 4.270 5.090 -0.820
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.340 8.150 -0.810
H2S Hydrogen sulfide 2.834 3.631 -0.797
H2S Hydrogen sulfide 2.834 3.631 -0.797
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.713 6.499 -0.786
CH3SCH3 Dimethyl sulfide 6.775 7.550 -0.776
CF2Cl2 difluorodichloromethane 5.608 6.370 -0.763
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.239 8.000 -0.761
CF3Br Bromotrifluoromethane 4.903 5.650 -0.747
CH3CHCl2 Ethane, 1,1-dichloro- 7.425 8.161 -0.736
HCl Hydrogen chloride 1.800 2.515 -0.715
HCl Hydrogen chloride 1.800 2.515 -0.715
CHClCCl2 Trichloroethylene 9.049 9.751 -0.702
(CH3)3CC(CH3)3 tetramethylbutane 14.908 15.610 -0.702
CH3Cl Methyl chloride 3.722 4.416 -0.694
CF3Cl Methane, chlorotrifluoro- 3.966 4.650 -0.684
CH2CCl2 Ethene, 1,1-dichloro- 7.147 7.830 -0.683
CH2CO Ketene 3.723 4.400 -0.676
C2H6O2S Dimethyl sulfone 7.729 8.401 -0.672
CH3CH2SH ethanethiol 6.709 7.380 -0.671
NO2 Nitrogen dioxide 2.242 2.910 -0.669
NO2 Nitrogen dioxide 2.242 2.910 -0.669
NO2 Nitrogen dioxide 2.242 2.910 -0.669
CH2FCl fluorochloromethane 3.844 4.509 -0.666
C5H5N Pyridine 8.831 9.493 -0.662
C4H4O Furan 6.616 7.230 -0.613
C4H5N Pyrrole 7.327 7.940 -0.613
SO2 Sulfur dioxide 3.277 3.882 -0.605
CH2ClCH2OH 2-Chloroethanol 6.281 6.880 -0.599
CH3CH2SH ethanethiol 6.788 7.380 -0.592
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
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
C2H4 Ethylene 3.659 4.188 -0.529
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.472 8.000 -0.529
C5H11Cl Pentane, 1-chloro- 11.473 12.000 -0.527
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
CHF2Cl difluorochloromethane 3.939 4.440 -0.501
SeF6 Selenium hexafluoride 4.846 5.320 -0.473
C2N2 Cyanogen 4.549 5.015 -0.465
C2N2 Cyanogen 4.549 5.015 -0.465
C14H10 Anthracene 26.242 26.700 -0.458
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
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
NH2CH2CH2CH3 1-Propanamine 7.286 7.700 -0.414
CH2CHCHO Acrolein 5.967 6.379 -0.413
C6H4O2 parabenzoquinone 10.820 11.229 -0.409
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
NH3 Ammonia 1.698 2.103 -0.405
C3H6 Cyclopropane 5.236 5.640 -0.404
CH3CH2NH2 Ethylamine 5.473 5.870 -0.396
SF6 Sulfur Hexafluoride 4.096 4.490 -0.394
HCN Hydrogen cyanide 2.200 2.593 -0.393
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
NO Nitric oxide 1.307 1.698 -0.391
C2H6O2 1,2-Ethanediol 5.321 5.710 -0.389
C5H8O Cyclopentanone 8.866 9.250 -0.384
CF4 Carbon tetrafluoride 2.443 2.824 -0.382
H2CO Formaldehyde 2.388 2.770 -0.382
CH3CH2COOH Propanoic Acid 6.586 6.960 -0.374
CH3COOH Acetic acid 4.776 5.149 -0.373
CHONH2 formamide 3.714 4.080 -0.365
CHONH2 formamide 3.715 4.080 -0.365
CHONH2 formamide 3.715 4.080 -0.365
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.522 9.879 -0.358
F2 Fluorine diatomic 0.806 1.160 -0.354
F2 Fluorine diatomic 0.806 1.160 -0.354
CH3SOCH3 Dimethyl sulfoxide 7.615 7.969 -0.354
C4H4O2 2-Oxetanone, 4-methylene- 7.662 8.000 -0.339
C4H4S Thiophene 8.673 9.010 -0.337
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 -0.313
CH3OH Methyl alcohol 2.897 3.210 -0.312
GeF4 Germanium tetrafluoride 3.748 4.050 -0.302
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
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
C6H5Cl chlorobenzene 11.579 11.861 -0.281
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
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.785 8.049 -0.265
CH2CHCH2CH2CH3 1-pentene 9.386 9.650 -0.264
C4H6O2 2,3-Butanedione 7.942 8.201 -0.259
BF3 Borane, trifluoro- 2.162 2.420 -0.258
C3H7NO dimethylformamide 7.556 7.809 -0.253
C3H7NO dimethylformamide 7.556 7.809 -0.253
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
N2 Nitrogen diatomic 1.463 1.710 -0.247
N2 Nitrogen diatomic 1.463 1.710 -0.247
HF Hydrogen fluoride 0.558 0.800 -0.243
HF Hydrogen fluoride 0.558 0.800 -0.243
CH2CHCH2CH3 1-Butene 7.590 7.830 -0.240
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
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
CO Carbon monoxide 1.728 1.953 -0.225
CH3F Methyl fluoride 2.316 2.540 -0.224
CH3F Methyl fluoride 2.317 2.540 -0.223
SiF4 Silicon tetrafluoride 3.099 3.319 -0.220
C5H10O 3-Pentanone 9.710 9.930 -0.220
CH2CCH2 allene 5.475 5.690 -0.215
CH3CH2CH2CH3 Butane 7.806 8.020 -0.214
C6H12 hex-1-ene 11.438 11.650 -0.213
CH3CONH2 Acetamide 5.465 5.670 -0.204
C6H5CH3 toluene 11.669 11.861 -0.192
PH3 Phosphine 4.046 4.237 -0.191
PH3 Phosphine 4.046 4.237 -0.191
CH3CN Acetonitrile 4.100 4.280 -0.179
H2 Hydrogen diatomic 0.613 0.787 -0.174
H2 Hydrogen diatomic 0.613 0.787 -0.174
SiH4 Silane 4.606 4.777 -0.171
SiH4 Silane 4.606 4.777 -0.171
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
FCN Cyanogen fluoride 2.390 2.550 -0.160
C6H15N triethylamine 13.223 13.380 -0.156
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
Si2H6 disilane 9.265 9.410 -0.145
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
CH3CH(CH3)CH3 Isobutane 7.875 8.009 -0.134
CH3CHCHCH3 2-Butene, (E)- 7.750 7.880 -0.131
PF5 Phosphorus pentafluoride 3.519 3.650 -0.131
C5H12 Pentane 9.758 9.879 -0.122
CH4 Methane 2.327 2.448 -0.121
CH4 Methane 2.328 2.448 -0.120
C6H10 1-Hexyne 10.784 10.900 -0.116
C2H6 Ethane 4.113 4.226 -0.113
C4H10O 2-Butanol, (.+/-.)- 8.471 8.570 -0.098
C4H10O 1-Butanol 8.481 8.570 -0.089
C5H11N Piperidine 10.232 10.320 -0.087
C4H2 Diacetylene 6.738 6.811 -0.073
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
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
C3H7ONO Propyl nitrite 8.474 8.500 -0.026
C4H8O2 1,4-Dioxane 8.414 8.430 -0.017
CH3CHOHCH3 Isopropyl alcohol 6.654 6.670 -0.016
C4H8O2 Ethyl acetate 8.606 8.620 -0.013
C3H5Cl 1-Propene, 3-chloro- 7.394 7.400 -0.007
C6H4Cl2 1,3-dichlorobenzene 13.734 13.729 0.005
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
CO Carbon monoxide 1.990 1.953 0.037
CH3CHO Acetaldehyde 4.321 4.278 0.043
CH3NHCH3 Dimethylamine 5.494 5.447 0.046
HD Deuterium hydride 0.853 0.791 0.062
C9H20 Nonane 17.434 17.370 0.063
C3H7ONO Propyl nitrite 8.574 8.500 0.074
C3H8 Propane 6.019 5.921 0.097
C3H7OC3H7 di-n-propyl ether 12.372 12.219 0.153
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
C2H5SC2H5 Diethyl sulfide 10.799 10.549 0.249
C8H18 Octane 15.498 15.239 0.258
C3H7OC3H7 di-n-propyl ether 12.504 12.219 0.285
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
C10H8 Azulene 18.385 15.520 2.865
MgO magnesium oxide 7.430 1.750 5.680