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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 BLYP/aug-cc-pVDZ

species name calculated experimental difference
Li Lithium atom 20.918 24.330 -3.412
Na Sodium atom 21.100 24.110 -3.009
CH3CHClCH2CH3 Butane, 2-chloro- 10.527 12.499 -1.972
CH2ClCH2CH2CH3 Butane, 1-chloro- 10.629 11.301 -0.671
CS2 Carbon disulfide 8.298 8.749 -0.451
C5H12O 1-Pentanol 11.247 11.581 -0.334
O3 Ozone 2.823 3.079 -0.257
HBr hydrogen bromide 3.428 3.616 -0.188
PF3 Phosphorus trifluoride 4.252 4.414 -0.163
BCl3 Borane, trichloro- 8.544 8.700 -0.156
BrCN Cyanogen bromide 5.669 5.824 -0.154
Ar Argon atom 1.522 1.664 -0.142
Cl Chlorine atom 2.041 2.180 -0.139
Cl Chlorine atom 2.041 2.180 -0.139
O Oxygen atom 0.708 0.802 -0.094
F Fluorine atom 0.468 0.557 -0.089
F Fluorine atom 0.468 0.557 -0.089
Cl2 Chlorine diatomic 4.534 4.610 -0.076
Cl2 Chlorine diatomic 4.534 4.610 -0.076
NO2 Nitrogen dioxide 2.840 2.910 -0.070
NO2 Nitrogen dioxide 2.840 2.910 -0.070
Ne Neon atom 0.318 0.381 -0.063
CH3Br methyl bromide 5.564 5.610 -0.046
N2O Nitrous oxide 2.975 2.998 -0.023
N2O Nitrous oxide 2.975 2.998 -0.023
O2 Oxygen diatomic 1.542 1.562 -0.020
O2 Oxygen diatomic 1.542 1.562 -0.020
N Nitrogen atom 1.086 1.100 -0.014
H2+ Hydrogen cation 0.459 0.469 -0.011
CH2Cl2 Methylene chloride 6.658 6.659 -0.002
HCl Hydrogen chloride 2.513 2.515 -0.001
HCl Hydrogen chloride 2.513 2.515 -0.001
CH3CH2Cl Ethyl chloride 6.601 6.590 0.011
H2O Water 1.513 1.501 0.012
HCN Hydrogen cyanide 2.615 2.593 0.022
HCN Hydrogen cyanide 2.615 2.593 0.022
HF Hydrogen fluoride 0.824 0.800 0.024
HF Hydrogen fluoride 0.824 0.800 0.024
F2 Fluorine diatomic 1.187 1.160 0.026
F2 Fluorine diatomic 1.187 1.160 0.026
H2CO Formaldehyde 2.800 2.770 0.030
NO Nitric oxide 1.731 1.698 0.032
NO Nitric oxide 1.731 1.698 0.032
H Hydrogen atom 0.708 0.667 0.042
H Hydrogen atom 0.708 0.667 0.042
C2H4S Thiirane 6.954 6.910 0.044
OCS Carbonyl sulfide 5.135 5.090 0.045
H2S Hydrogen sulfide 3.676 3.631 0.045
H2S Hydrogen sulfide 3.676 3.631 0.045
HD Deuterium hydride 0.838 0.791 0.047
H2 Hydrogen diatomic 0.838 0.787 0.050
H2 Hydrogen diatomic 0.838 0.787 0.050
CH2CO Ketene 4.454 4.400 0.055
D2 Deuterium diatomic 0.838 0.783 0.055
CO Carbon monoxide 2.011 1.953 0.058
CO Carbon monoxide 2.011 1.953 0.058
C Carbon atom 1.820 1.760 0.060
CH2F2 Methane, difluoro- 2.829 2.761 0.068
CH2CHCHCH2 1,3-Butadiene 8.954 8.881 0.073
C2H2 Acetylene 3.576 3.487 0.089
CH3Cl Methyl chloride 4.517 4.416 0.101
C3H6 Cyclopropane 5.747 5.640 0.107
C2H4O Ethylene oxide 4.543 4.431 0.113
N2 Nitrogen diatomic 1.824 1.710 0.114
N2 Nitrogen diatomic 1.824 1.710 0.114
N2 Nitrogen diatomic 1.824 1.710 0.114
CO2 Carbon dioxide 2.623 2.507 0.116
CO2 Carbon dioxide 2.623 2.507 0.116
C2H4 Ethylene 4.315 4.188 0.127
C2H4 Ethylene 4.315 4.188 0.127
C5H12 Propane, 2,2-dimethyl- 10.382 10.240 0.143
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.650 6.499 0.150
CH3F Methyl fluoride 2.693 2.540 0.153
CH3F Methyl fluoride 2.693 2.540 0.153
NH3 Ammonia 2.259 2.103 0.156
NH3 Ammonia 2.259 2.103 0.156
BF3 Borane, trifluoro- 2.578 2.420 0.159
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.668 6.499 0.169
CHF3 Methane, trifluoro- 2.976 2.801 0.175
C2N2 Cyanogen 5.198 5.015 0.183
C2N2 Cyanogen 5.198 5.015 0.183
CH3OH Methyl alcohol 3.395 3.210 0.185
CH3CCH propyne 5.746 5.550 0.196
CH4 Methane 2.648 2.448 0.200
CH4 Methane 2.648 2.448 0.200
NF3 Nitrogen trifluoride 3.029 2.810 0.219
SiH4 Silane 5.007 4.777 0.229
SiH4 Silane 5.007 4.777 0.229
CCl2O Phosgene 7.021 6.790 0.231
SO2 Sulfur dioxide 4.115 3.882 0.233
CF4 Carbon tetrafluoride 3.064 2.824 0.240
CH3CH2OH Ethanol 5.366 5.112 0.253
CH3SCH3 Dimethyl sulfide 7.803 7.550 0.253
N2H4 Hydrazine 3.720 3.460 0.260
HCOOH Formic acid 3.589 3.319 0.269
C5H10 Cyclopentane 9.444 9.170 0.275
B Boron atom 3.306 3.030 0.276
CH3OCH3 Dimethyl ether 5.455 5.160 0.295
CF3Cl Methane, chlorotrifluoro- 4.951 4.650 0.301
C2H6 Ethane 4.542 4.226 0.315
CH3NO2 Methane, nitro- 5.117 4.800 0.317
CH3CH2NH2 Ethylamine 6.201 5.870 0.332
CH3COOH Acetic acid 5.482 5.149 0.332
CH3CH(NH2)CH3 2-Propanamine 8.112 7.769 0.343
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.376 8.030 0.346
CH3CN Acetonitrile 4.633 4.280 0.353
CH3CH2SH ethanethiol 7.749 7.380 0.369
CH3NH2 methyl amine 4.131 3.754 0.377
CH3NH2 methyl amine 4.131 3.754 0.377
C2H6O2 1,2-Ethanediol 6.092 5.710 0.382
CH3CH2CHO Propanal 6.732 6.350 0.382
NH2CH2CH2CH3 1-Propanamine 8.089 7.700 0.389
CH3CF3 Ethane, 1,1,1-trifluoro- 4.792 4.400 0.392
CH2CHCH3 Propene 6.386 5.990 0.396
C4H4O Furan 7.628 7.230 0.398
PCl3 Phosphorus trichloride 11.047 10.634 0.413
CHONH2 formamide 4.500 4.080 0.421
C3H8O2 Methane, dimethoxy- 8.121 7.700 0.421
CH3OCHO methyl formate 5.477 5.050 0.427
C4H8O Furan, tetrahydro- 8.317 7.880 0.436
CH3CH2CH2CH3 Butane 8.457 8.020 0.437
CH3CH(CH3)CH3 Isobutane 8.457 8.009 0.448
CH3CH(CH3)CH3 Isobutane 8.457 8.009 0.448
CH3COCH2CH3 2-Butanone 8.645 8.190 0.455
C5H5N Pyridine 9.965 9.493 0.472
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.873 8.401 0.473
Si2H6 disilane 9.884 9.410 0.474
CH2ClCH2OH 2-Chloroethanol 7.356 6.880 0.476
CHBr3 bromoform 12.318 11.840 0.478
PH3 Phosphine 4.721 4.237 0.485
PH3 Phosphine 4.721 4.237 0.485
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.644 8.150 0.494
C5H10 2-Pentene, (E)- 10.335 9.839 0.495
CH2C(CH3)CH3 1-Propene, 2-methyl- 8.384 7.880 0.503
C4H10O Methyl propyl ether 9.371 8.860 0.511
CHOCH2CH2CH3 Butanal 8.692 8.180 0.512
CH3COCH3 Acetone 6.790 6.270 0.520
SiF4 Silicon tetrafluoride 3.840 3.319 0.521
C2H8N2 Ethylenediamine 7.722 7.200 0.522
AsCl3 Arsenous trichloride 11.895 11.370 0.525
CH3CCCH3 2-Butyne 8.024 7.480 0.544
C5H12 Pentane 10.434 9.879 0.554
CF2Cl2 difluorodichloromethane 6.935 6.370 0.565
C5H10O 3-Pentanone 10.501 9.930 0.571
C3H8 Propane 6.494 5.921 0.572
CH3CHCl2 Ethane, 1,1-dichloro- 8.735 8.161 0.574
HCOOC2H5 Ethyl formate 7.482 6.880 0.602
CH3CHCHCH3 2-Butene, (E)- 8.485 7.880 0.604
CH3COOCH3 methyl acetate 7.427 6.811 0.616
C4H5N Pyrrole 8.556 7.940 0.616
CH2CCl2 Ethene, 1,1-dichloro- 8.447 7.830 0.617
C6H5F Fluorobenzene 10.819 10.200 0.619
CH3CHO Acetaldehyde 4.902 4.278 0.624
CH2ClCHCl2 1,1,2-trichloroethane 10.899 10.260 0.639
C2H6O2S Dimethyl sulfone 9.042 8.401 0.642
C4H10O 2-Butanol, (.+/-.)- 9.220 8.570 0.650
CH3CHOHCH3 Isopropyl alcohol 7.339 6.670 0.669
C5H11N Piperidine 10.992 10.320 0.673
C5H11Cl Pentane, 1-chloro- 12.680 12.000 0.680
CH2CCH2 allene 6.372 5.690 0.682
C4H4O2 2-Oxetanone, 4-methylene- 8.683 8.000 0.683
CH3CONH2 Acetamide 6.367 5.670 0.697
CHOCHCHCH3 2-Butenal 9.197 8.500 0.697
CFCl3 Trichloromonofluoromethane 8.949 8.249 0.699
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 10.581 9.879 0.702
CHCl3 Chloroform 8.839 8.129 0.709
CH3CCl3 Ethane, 1,1,1-trichloro- 10.833 10.120 0.714
Be Beryllium atom 6.322 5.600 0.722
Be Beryllium atom 6.322 5.600 0.722
CH3NHCH3 Dimethylamine 6.196 5.447 0.749
C4H10O Ethoxy ethane 9.486 8.730 0.756
C5H12O Propane, 1-ethoxy- 11.447 10.680 0.768
C5H11N Piperidine 11.089 10.320 0.770
C4H5N (E)-2-Butenenitrile 9.002 8.201 0.802
C4H8O2 1,4-Dioxane 9.234 8.430 0.804
C6H14 Hexane 12.435 11.630 0.805
PF5 Phosphorus pentafluoride 4.465 3.650 0.815
C6H6 Benzene 10.777 9.959 0.818
C5H9N Propanenitrile, 2,2-dimethyl- 10.420 9.591 0.829
C6H5OH phenol 11.743 10.909 0.834
C3H6O3 1,3,5-Trioxane 7.869 7.020 0.849
SF6 Sulfur Hexafluoride 5.346 4.490 0.856
C3H8O3 1,2,3-Propanetriol 8.717 7.860 0.857
C6H5CHO benzaldehyde 13.667 12.800 0.867
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.874 8.000 0.873
CH3SOCH3 Dimethyl sulfoxide 8.850 7.969 0.881
C3H2N2 Malononitrile 6.720 5.790 0.930
CHClCCl2 Trichloroethylene 10.687 9.751 0.936
C6H10 1-Hexyne 11.844 10.900 0.944
CCl4 Carbon tetrachloride 10.958 10.002 0.956
C4H2 Diacetylene 7.787 6.811 0.976
C4H2 Diacetylene 7.787 6.811 0.976
C4H4S Thiophene 9.987 9.010 0.977
SiCl4 Silane, tetrachloro- 12.247 11.269 0.977
C6H5CH3 toluene 12.956 11.861 1.096
C6H5NH2 aniline 12.799 11.581 1.218
C6H5Cl chlorobenzene 13.102 11.861 1.242
C5H8 Spiropentane 9.291 8.049 1.242
N(CH3)3 Trimethylamine 8.374 7.076 1.298
C6H5CHCH2 Styrene 15.795 14.409 1.386
C10H8 naphthalene 18.821 17.400 1.421
C2H5SC2H5 Diethyl sulfide 11.983 10.549 1.433
C5H12 Butane, 2-methyl- 10.343 8.770 1.573
C6H5NO2 Nitrobenzene 13.865 12.259 1.606
MgO magnesium oxide 8.025 1.750 6.274