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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 HF/6-311+G(3df,2p)

species name calculated experimental difference
NaLi lithium sodium 36.490 39.999 -3.509
CH3CHClCH2CH3 Butane, 2-chloro- 9.077 12.499 -3.422
TiCl4 Titanium tetrachloride 12.482 15.001 -2.518
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.177 11.301 -2.124
C5H12O 1-Pentanol 9.465 11.581 -2.115
C2H6O2S Dimethyl sulfone 6.925 8.401 -1.476
C5H12 Propane, 2,2-dimethyl- 8.904 10.240 -1.336
C6H10O cyclohexanone 9.846 11.061 -1.214
BCl3 Borane, trichloro- 7.553 8.700 -1.147
PCl3 Phosphorus trichloride 9.509 10.634 -1.125
C3H8O2 Methane, dimethoxy- 6.577 7.700 -1.122
C5H12O Propane, 1-ethoxy- 9.558 10.680 -1.122
C5H11Cl Pentane, 1-chloro- 10.905 12.000 -1.095
PF3 Phosphorus trifluoride 3.328 4.414 -1.086
C5H10O 3-Pentanone 8.882 9.930 -1.048
C4H10O Methyl propyl ether 7.814 8.860 -1.046
CH3CH(NH2)CH3 2-Propanamine 6.753 7.769 -1.017
C5H10 Cyclopentane 8.155 9.170 -1.015
C5H11N Piperidine 9.313 10.320 -1.006
Si2H6 disilane 8.405 9.410 -1.005
C7H16 heptane 12.381 13.371 -0.990
C5H10O 2-Pentanone 8.945 9.930 -0.985
C6H14 Hexane 10.664 11.630 -0.965
NH2CH2CH2CH3 1-Propanamine 6.749 7.700 -0.951
C2H8N2 Ethylenediamine 6.250 7.200 -0.951
CH3COCH2CH3 2-Butanone 7.255 8.190 -0.935
C5H12 Pentane 8.956 9.879 -0.924
C6H5OCH3 Anisole 12.181 13.100 -0.918
CH3SOCH3 Dimethyl sulfoxide 7.052 7.969 -0.917
C4H8O2 1,4-Dioxane 7.520 8.430 -0.910
CHBr3 bromoform 10.939 11.840 -0.901
C6H5CHO benzaldehyde 11.908 12.800 -0.893
C4H8O Furan, tetrahydro- 6.989 7.880 -0.891
CHOCH2CH2CH3 Butanal 7.299 8.180 -0.881
C4H10O Ethoxy ethane 7.870 8.730 -0.860
C5H10 2-Pentene, (E)- 8.995 9.839 -0.845
CH3CH2Cl Ethyl chloride 5.752 6.590 -0.838
SF6 Sulfur Hexafluoride 3.659 4.490 -0.831
C4H10O 2-Butanol, (.+/-.)- 7.739 8.570 -0.830
SiCl4 Silane, tetrachloro- 10.440 11.269 -0.830
C3H8O3 1,2,3-Propanetriol 7.039 7.860 -0.821
CS2 Carbon disulfide 7.946 8.749 -0.803
CH2CHCHCH2 1,3-Butadiene 8.079 8.881 -0.802
CH2ClCHCl2 1,1,2-trichloroethane 9.473 10.260 -0.788
CH3CH2NH2 Ethylamine 5.087 5.870 -0.782
C2H6O2 1,2-Ethanediol 4.930 5.710 -0.780
CH3SCH3 Dimethyl sulfide 6.776 7.550 -0.774
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.108 9.879 -0.771
CH3CH2CH2CH3 Butane 7.261 8.020 -0.758
CH3CH(CH3)CH3 Isobutane 7.255 8.009 -0.755
CH3CH(CH3)CH3 Isobutane 7.255 8.009 -0.755
CH2Cl2 Methylene chloride 5.906 6.659 -0.754
BrCN Cyanogen bromide 5.074 5.824 -0.749
HCOOC2H5 Ethyl formate 6.135 6.880 -0.746
C2H4S Thiirane 6.171 6.910 -0.738
CCl2O Phosgene 6.053 6.790 -0.737
CH3COOCH3 methyl acetate 6.079 6.811 -0.732
CH3CH2CHO Propanal 5.623 6.350 -0.727
CH3COOH Acetic acid 4.435 5.149 -0.715
CH3OCH3 Dimethyl ether 4.449 5.160 -0.711
C3H6O3 1,3,5-Trioxane 6.320 7.020 -0.699
CHOCHCHCH3 2-Butenal 7.803 8.500 -0.697
C6H10 1-Hexyne 10.208 10.900 -0.692
CHFCl2 fluorodichloromethane 5.929 6.611 -0.681
CH3CH2OH Ethanol 4.433 5.112 -0.680
CH3CCl3 Ethane, 1,1,1-trichloro- 9.441 10.120 -0.679
CH3CH2SH ethanethiol 6.729 7.380 -0.651
C10H8 naphthalene 16.759 17.400 -0.641
CH3CCCH3 2-Butyne 6.847 7.480 -0.633
CH3COCH3 Acetone 5.639 6.270 -0.631
C3H6 Cyclopropane 5.010 5.640 -0.630
SO2 Sulfur dioxide 3.258 3.882 -0.624
CH3OCHO methyl formate 4.436 5.050 -0.614
C2H4O Ethylene oxide 3.817 4.431 -0.613
C4H4O2 2-Oxetanone, 4-methylene- 7.391 8.000 -0.610
SiF4 Silicon tetrafluoride 2.713 3.319 -0.606
C5H9N Propanenitrile, 2,2-dimethyl- 9.005 9.591 -0.585
CH3CONH2 Acetamide 5.100 5.670 -0.570
CH3CHOHCH3 Isopropyl alcohol 6.103 6.670 -0.567
SiH4 Silane 4.216 4.777 -0.562
SiH4 Silane 4.216 4.777 -0.562
N2H4 Hydrazine 2.898 3.460 -0.562
CH3CHCl2 Ethane, 1,1-dichloro- 7.606 8.161 -0.554
C6H5OH phenol 10.355 10.909 -0.554
C5H5N Pyridine 8.944 9.493 -0.549
CF3Cl Methane, chlorotrifluoro- 4.105 4.650 -0.545
NF3 Nitrogen trifluoride 2.267 2.810 -0.543
CH3Br methyl bromide 5.077 5.610 -0.533
CH2CHCH2CH2CH3 1-pentene 9.126 9.650 -0.523
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.358 7.880 -0.523
CH3NO2 Methane, nitro- 4.277 4.800 -0.522
C6H5F Fluorobenzene 9.679 10.200 -0.521
CH3CF3 Ethane, 1,1,1-trifluoro- 3.880 4.400 -0.519
CH2F2 Methane, difluoro- 2.244 2.761 -0.516
C2N2 Cyanogen 4.500 5.015 -0.515
C2N2 Cyanogen 4.500 5.015 -0.515
CH3CCH propyne 5.035 5.550 -0.515
PF5 Phosphorus pentafluoride 3.141 3.650 -0.509
CHF3 Methane, trifluoro- 2.307 2.801 -0.494
HCOOH Formic acid 2.826 3.319 -0.493
C4H4O Furan 6.751 7.230 -0.479
BF3 Borane, trifluoro- 1.941 2.420 -0.479
CH3CHCHCH3 2-Butene, (E)- 7.401 7.880 -0.479
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.556 8.030 -0.474
CFCl3 Trichloromonofluoromethane 7.781 8.249 -0.468
CF4 Carbon tetrafluoride 2.364 2.824 -0.461
CH2CO Ketene 3.946 4.400 -0.453
CH3OH Methyl alcohol 2.758 3.210 -0.452
CH2FCl fluorochloromethane 4.059 4.509 -0.451
NO2 Nitrogen dioxide 2.464 2.910 -0.446
NO2 Nitrogen dioxide 2.464 2.910 -0.446
H2CO Formaldehyde 2.327 2.770 -0.443
O3 Ozone 2.639 3.079 -0.441
N2O Nitrous oxide 2.559 2.998 -0.439
N2O Nitrous oxide 2.559 2.998 -0.439
CF2Cl2 difluorodichloromethane 5.936 6.370 -0.434
C6H5CHCH2 Styrene 13.983 14.409 -0.427
CH2CHCHO Acrolein 5.959 6.379 -0.420
C4H5N (E)-2-Butenenitrile 7.783 8.201 -0.418
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.744 8.150 -0.406
HBr hydrogen bromide 3.212 3.616 -0.403
H2Se Hydrogen selenide 4.368 4.770 -0.402
C6H5NH2 aniline 11.185 11.581 -0.396
H2O Water 1.106 1.501 -0.395
CCl4 Carbon tetrachloride 9.617 10.002 -0.386
H2S Hydrogen sulfide 3.245 3.631 -0.386
H2S Hydrogen sulfide 3.245 3.631 -0.386
H Hydrogen atom 0.290 0.667 -0.376
Cl2 Chlorine diatomic 4.236 4.610 -0.374
Cl2 Chlorine diatomic 4.236 4.610 -0.374
OCS Carbonyl sulfide 4.716 5.090 -0.374
CH3Cl Methyl chloride 4.043 4.416 -0.373
NH3 Ammonia 1.737 2.103 -0.365
NH3 Ammonia 1.737 2.103 -0.365
CH3NH2 methyl amine 3.390 3.754 -0.364
CH3NH2 methyl amine 3.390 3.754 -0.364
CH3NHCH3 Dimethylamine 5.086 5.447 -0.361
CHCl3 Chloroform 7.774 8.129 -0.356
C4H5N Pyrrole 7.590 7.940 -0.350
CHF2Cl difluorochloromethane 4.094 4.440 -0.346
C3H8 Propane 5.582 5.921 -0.340
S Sulfur atom 2.578 2.900 -0.322
S Sulfur atom 2.578 2.900 -0.322
CH3F Methyl fluoride 2.223 2.540 -0.317
CH2CHCH3 Propene 5.674 5.990 -0.316
C2H6 Ethane 3.915 4.226 -0.311
C6H5NO2 Nitrobenzene 11.954 12.259 -0.306
CO2 Carbon dioxide 2.212 2.507 -0.296
CO2 Carbon dioxide 2.212 2.507 -0.296
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.706 8.000 -0.294
N(CH3)3 Trimethylamine 6.802 7.076 -0.273
C6H5CH3 toluene 11.590 11.861 -0.271
C2H5SC2H5 Diethyl sulfide 10.283 10.549 -0.267
CH3CHO Acetaldehyde 4.022 4.278 -0.257
CH3CN Acetonitrile 4.026 4.280 -0.254
CH2CCl2 Ethene, 1,1-dichloro- 7.580 7.830 -0.250
HCN Hydrogen cyanide 2.346 2.593 -0.248
HCN Hydrogen cyanide 2.346 2.593 -0.248
Si Silicon atom 5.140 5.380 -0.240
C2H4 Ethylene 3.947 4.188 -0.240
C2H4 Ethylene 3.947 4.188 -0.240
Cl Chlorine atom 1.941 2.180 -0.239
HCl Hydrogen chloride 2.281 2.515 -0.234
HCl Hydrogen chloride 2.281 2.515 -0.234
C2H2 Acetylene 3.265 3.487 -0.222
CHClCCl2 Trichloroethylene 9.540 9.751 -0.211
HD Deuterium hydride 0.584 0.791 -0.207
H2 Hydrogen diatomic 0.584 0.787 -0.204
Al Aluminum atom 8.136 8.340 -0.204
D2 Deuterium diatomic 0.584 0.783 -0.200
NO Nitric oxide 1.511 1.698 -0.187
NO Nitric oxide 1.511 1.698 -0.187
HF Hydrogen fluoride 0.614 0.800 -0.187
HF Hydrogen fluoride 0.614 0.800 -0.187
CO Carbon monoxide 1.769 1.953 -0.184
CO Carbon monoxide 1.769 1.953 -0.184
O Oxygen atom 0.622 0.802 -0.180
CH4 Methane 2.274 2.448 -0.174
CH4 Methane 2.274 2.448 -0.174
C6H6 Benzene 9.801 9.959 -0.158
F Fluorine atom 0.408 0.557 -0.149
Br2 Bromine diatomic 6.287 6.431 -0.144
P Phosphorus atom 3.487 3.630 -0.143
FCN Cyanogen fluoride 2.431 2.550 -0.119
F2 Fluorine diatomic 1.051 1.160 -0.109
F2 Fluorine diatomic 1.051 1.160 -0.109
O2 Oxygen diatomic 1.465 1.562 -0.097
O2 Oxygen diatomic 1.465 1.562 -0.097
C6H5Cl chlorobenzene 11.769 11.861 -0.092
N2 Nitrogen diatomic 1.621 1.710 -0.089
N2 Nitrogen diatomic 1.621 1.710 -0.089
PH3 Phosphine 4.150 4.237 -0.087
PH3 Phosphine 4.150 4.237 -0.087
C4H2 Diacetylene 6.749 6.811 -0.062
C4H2 Diacetylene 6.749 6.811 -0.062
C Carbon atom 1.712 1.760 -0.048
C5H8 Spiropentane 8.030 8.049 -0.020
C4H4S Thiophene 9.006 9.010 -0.004
C3H2N2 Malononitrile 5.862 5.790 0.072
C5H12 Butane, 2-methyl- 8.891 8.770 0.122
CH2CCH2 allene 5.865 5.690 0.175
B Boron atom 3.214 3.030 0.184
C3H5Cl 1-Propene, 3-chloro- 7.631 7.400 0.231
C12H10 biphenyl 20.043 19.640 0.403
Li Lithium atom 25.174 24.330 0.844
Be Beryllium atom 6.752 5.600 1.152
Mg Magnesium atom 12.107 10.600 1.507
CaO Calcium monoxide 4.389 2.841 1.549
Na Sodium atom 28.301 24.110 4.191
MgO magnesium oxide 9.367 1.750 7.617