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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 LSDA/6-31G(2df,p)

species name calculated experimental difference
HCCCl Chloroacetylene 4.317    
NaLi lithium sodium 30.561 39.999 -9.439
CH3CHClCH2CH3 Butane, 2-chloro- 8.552 12.499 -3.947
C16H10 Pyrene 26.483 29.720 -3.237
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.613 11.301 -2.687
CH2CHCHCH2 1,3-Butadiene 6.530 8.881 -2.351
C5H12O 1-Pentanol 9.290 11.581 -2.291
(CH3)3CC(CH3)3 tetramethylbutane 13.325 15.610 -2.285
CSe2 Carbon diselenide 9.226 11.269 -2.043
CS2 Carbon disulfide 6.784 8.749 -1.964
C10H8 naphthalene 15.459 17.400 -1.941
PCl3 Phosphorus trichloride 8.726 10.634 -1.908
CH2CHCHCH2 1,3-Butadiene 7.002 8.881 -1.878
PBr3 Phosphorus tribromide 12.553 14.380 -1.827
AsCl3 Arsenous trichloride 9.553 11.370 -1.817
C9H20 Nonane 15.588 17.370 -1.782
BCl3 Borane, trichloro- 6.927 8.700 -1.773
C6H5OCH3 Anisole 11.364 13.100 -1.735
C6H15N triethylamine 11.663 13.380 -1.716
CH2ClCHCl2 1,1,2-trichloroethane 8.565 10.260 -1.695
C5H12 Propane, 2,2-dimethyl- 8.553 10.240 -1.687
C6H5CHO benzaldehyde 11.126 12.800 -1.674
C5H11Cl Pentane, 1-chloro- 10.361 12.000 -1.639
C6H5CHCH2 Styrene 12.792 14.409 -1.618
CHBr3 bromoform 10.286 11.840 -1.554
CH2Cl2 Methylene chloride 5.110 6.659 -1.549
CH3CCl3 Ethane, 1,1,1-trichloro- 8.576 10.120 -1.543
C2H6O2S Dimethyl sulfone 6.864 8.401 -1.537
C5H5N Pyridine 7.962 9.493 -1.532
C6H5OH phenol 9.403 10.909 -1.507
GeCl4 Germanium Tetrachloride 10.995 12.490 -1.495
C6H5F Fluorobenzene 8.735 10.200 -1.465
SiCl4 Silane, tetrachloro- 9.805 11.269 -1.465
C4H5N Pyrrole 6.476 7.940 -1.464
C2H4S Thiirane 5.470 6.910 -1.440
C6H12 hex-1-ene 10.219 11.650 -1.431
CH3SCH3 Dimethyl sulfide 6.120 7.550 -1.430
C6H5NH2 aniline 10.168 11.581 -1.413
CH3CH2Cl Ethyl chloride 5.179 6.590 -1.410
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.629 8.030 -1.401
C8H18 Octane 13.844 15.239 -1.395
C6H6 Benzene 8.585 9.959 -1.375
CCl4 Carbon tetrachloride 8.632 10.002 -1.370
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.039 8.401 -1.362
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.527 9.879 -1.352
C6H4O2 parabenzoquinone 9.882 11.229 -1.348
C2H8N2 Ethylenediamine 5.855 7.200 -1.346
C4H4O Furan 5.887 7.230 -1.343
C6H10O cyclohexanone 9.725 11.061 -1.335
CH3CH(NH2)CH3 2-Propanamine 6.449 7.769 -1.321
C6H5CH3 toluene 10.544 11.861 -1.317
CH3CH2SH ethanethiol 6.069 7.380 -1.310
CH3CHCl2 Ethane, 1,1-dichloro- 6.853 8.161 -1.307
C6H10 1-Hexyne 9.600 10.900 -1.301
CH2CHCH2CH2CH3 1-pentene 8.363 9.650 -1.287
NH2CH2CH2CH3 1-Propanamine 6.419 7.700 -1.280
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.722 8.000 -1.279
C5H10 2-Pentene, (E)- 8.564 9.839 -1.275
CH3CH2SH ethanethiol 6.108 7.380 -1.272
C6H5Cl chlorobenzene 10.592 11.861 -1.269
CHFCl2 fluorodichloromethane 5.346 6.611 -1.265
C7H16 heptane 12.108 13.371 -1.262
CHCl3 Chloroform 6.872 8.129 -1.258
CH3SOCH3 Dimethyl sulfoxide 6.712 7.969 -1.258
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.899 8.150 -1.252
C6H14 Hexane 10.383 11.630 -1.247
CCl2O Phosgene 5.544 6.790 -1.246
C5H12O Propane, 1-ethoxy- 9.443 10.680 -1.237
Cl2 Chlorine diatomic 3.386 4.610 -1.224
Cl2 Chlorine diatomic 3.386 4.610 -1.224
C5H10O 3-Pentanone 8.707 9.930 -1.223
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.280 6.499 -1.220
C5H8O Cyclopentanone 8.031 9.250 -1.218
C5H12 Pentane 8.669 9.879 -1.211
CFCl3 Trichloromonofluoromethane 7.055 8.249 -1.194
C4H10O Methyl propyl ether 7.682 8.860 -1.178
C3H7OC3H7 di-n-propyl ether 11.042 12.219 -1.177
CH2CHCH2CH2CH3 1-pentene 8.475 9.650 -1.175
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.325 6.499 -1.174
C5H10O 2-Pentanone 8.758 9.930 -1.172
CH2CCl2 Ethene, 1,1-dichloro- 6.665 7.830 -1.165
CHClCCl2 Trichloroethylene 8.596 9.751 -1.155
CH3CCH propyne 4.396 5.550 -1.154
CH3COCH2CH3 2-Butanone 7.053 8.190 -1.137
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.757 7.880 -1.124
Si2H6 disilane 8.292 9.410 -1.118
CH2ClCH2OH 2-Chloroethanol 5.765 6.880 -1.115
CH3CH2CH2CH3 Butane 6.924 8.020 -1.095
CH2CHCH2CH3 1-Butene 6.740 7.830 -1.090
CH3CH2NH2 Ethylamine 4.781 5.870 -1.088
C4H4S Thiophene 7.928 9.010 -1.082
C3H7OC3H7 di-n-propyl ether 11.139 12.219 -1.080
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.923 8.000 -1.077
CH2CO Ketene 3.331 4.400 -1.069
CH3CH(CH3)CH3 Isobutane 6.942 8.009 -1.067
CH3CH(CH3)CH3 Isobutane 6.942 8.009 -1.067
BrCN Cyanogen bromide 4.766 5.824 -1.057
CHOCH2CH2CH3 Butanal 7.132 8.180 -1.048
CH3CH2CH2CH3 Butane 6.975 8.020 -1.045
C2H2 Acetylene 2.444 3.487 -1.043
C4H6O2 2,3-Butanedione 7.161 8.201 -1.039
C4H6O2 2,3-Butanedione 7.161 8.201 -1.039
CH3CH2COOH Propanoic Acid 5.922 6.960 -1.039
PF3 Phosphorus trifluoride 3.380 4.414 -1.035
C6H4Cl2 1,3-dichlorobenzene 12.699 13.729 -1.031
C6H5NO2 Nitrobenzene 11.230 12.259 -1.029
C4H10O 2-Butanol, (.+/-.)- 7.546 8.570 -1.023
C4H6O2 2,3-Butanedione 7.181 8.201 -1.019
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.033 8.049 -1.016
CH2CHCHO Acrolein 5.366 6.379 -1.013
C4H4O2 2-Oxetanone, 4-methylene- 6.990 8.000 -1.011
CH3Br methyl bromide 4.602 5.610 -1.008
CHOCHCHCH3 2-Butenal 7.494 8.500 -1.006
OCS Carbonyl sulfide 4.089 5.090 -1.001
H2S Hydrogen sulfide 2.635 3.631 -0.996
H2S Hydrogen sulfide 2.635 3.631 -0.996
C3H6 Cyclopropane 4.647 5.640 -0.993
O3 Ozone 2.094 3.079 -0.985
C4H10O 1-Butanol 7.587 8.570 -0.982
C2H4 Ethylene 3.213 4.188 -0.974
C2H4 Ethylene 3.213 4.188 -0.974
CH3Cl Methyl chloride 3.445 4.416 -0.970
C4H10O Ethoxy ethane 7.760 8.730 -0.970
C4H8O Furan, tetrahydro- 6.913 7.880 -0.967
CH2CHCH3 Propene 5.022 5.990 -0.967
H2Se Hydrogen selenide 3.807 4.770 -0.964
C3H7NO dimethylformamide 6.850 7.809 -0.959
C3H7NO dimethylformamide 6.850 7.809 -0.959
C4H2 Diacetylene 5.858 6.811 -0.953
C4H2 Diacetylene 5.858 6.811 -0.953
N2H4 Hydrazine 2.515 3.460 -0.945
CH3CCCH3 2-Butyne 6.548 7.480 -0.932
CH3CHCHCH3 2-Butene, (E)- 6.951 7.880 -0.929
C5H9N Propanenitrile, 2,2-dimethyl- 8.661 9.591 -0.929
CF2Cl2 difluorodichloromethane 5.452 6.370 -0.919
CH3CH2CHO Propanal 5.445 6.350 -0.905
C2H6O2 1,2-Ethanediol 4.812 5.710 -0.898
C4H8O2 Ethyl acetate 7.736 8.620 -0.884
C3H8O3 1,2,3-Propanetriol 6.985 7.860 -0.875
C2H5SC2H5 Diethyl sulfide 9.682 10.549 -0.867
C3H7ONO Propyl nitrite 7.639 8.500 -0.861
CH3COCH3 Acetone 5.423 6.270 -0.847
CH3COOH Acetic acid 4.303 5.149 -0.847
CH3CH2OH Ethanol 4.267 5.112 -0.845
CH3OCH3 Dimethyl ether 4.322 5.160 -0.838
CH2FCl fluorochloromethane 3.674 4.509 -0.835
C2N2 Cyanogen 4.192 5.015 -0.823
C2N2 Cyanogen 4.192 5.015 -0.823
HCOOC2H5 Ethyl formate 6.067 6.880 -0.813
C4H8O2 1,4-Dioxane 7.618 8.430 -0.813
C6H5CN phenyl cyanide 11.169 11.981 -0.812
SiH4 Silane 3.969 4.777 -0.809
SiH4 Silane 3.969 4.777 -0.809
CH3CONH2 Acetamide 4.866 5.670 -0.803
SeF6 Selenium hexafluoride 4.519 5.320 -0.801
CH3COOCH3 methyl acetate 6.011 6.811 -0.800
CH2CCH2 allene 4.891 5.690 -0.799
CH3NO2 Methane, nitro- 4.004 4.800 -0.796
C2H4O Ethylene oxide 3.645 4.431 -0.786
HCl Hydrogen chloride 1.733 2.515 -0.781
HCl Hydrogen chloride 1.733 2.515 -0.781
C3H7ONO Propyl nitrite 7.719 8.500 -0.781
SO2 Sulfur dioxide 3.110 3.882 -0.773
C3H7OH 1-Propanol 5.902 6.670 -0.768
CF3Cl Methane, chlorotrifluoro- 3.882 4.650 -0.768
CHONH2 formamide 3.316 4.080 -0.763
CHONH2 formamide 3.317 4.080 -0.763
CHONH2 formamide 3.317 4.080 -0.763
CH3CHOHCH3 Isopropyl alcohol 5.909 6.670 -0.761
C4H5N (E)-2-Butenenitrile 7.441 8.201 -0.760
NO2 Nitrogen dioxide 2.167 2.910 -0.743
NO2 Nitrogen dioxide 2.167 2.910 -0.743
Br2 Bromine diatomic 5.708 6.431 -0.723
CH3OCHO methyl formate 4.339 5.050 -0.711
PH3 Phosphine 3.529 4.237 -0.708
PH3 Phosphine 3.529 4.237 -0.708
CF3Br Bromotrifluoromethane 4.958 5.650 -0.692
NH3 Ammonia 1.427 2.103 -0.675
NH3 Ammonia 1.427 2.103 -0.675
C3H5Cl 1-Propene, 3-chloro- 6.735 7.400 -0.665
CH3NH2 methyl amine 3.090 3.754 -0.664
CH3NH2 methyl amine 3.090 3.754 -0.664
HBr hydrogen bromide 2.963 3.616 -0.652
C3H6O3 1,3,5-Trioxane 6.367 7.020 -0.652
C2H6 Ethane 3.581 4.226 -0.645
N2O Nitrous oxide 2.353 2.998 -0.644
N2O Nitrous oxide 2.353 2.998 -0.644
HCN Hydrogen cyanide 1.952 2.593 -0.641
HCN Hydrogen cyanide 1.952 2.593 -0.641
C3H8 Propane 5.298 5.921 -0.624
CHF2Cl difluorochloromethane 3.824 4.440 -0.615
CH3OH Methyl alcohol 2.596 3.210 -0.613
CH3OH Methyl alcohol 2.597 3.210 -0.613
CH3NHCH3 Dimethylamine 4.841 5.447 -0.606
C12H10 biphenyl 19.038 19.640 -0.602
HCOOH Formic acid 2.720 3.319 -0.599
H2CO Formaldehyde 2.174 2.770 -0.595
C2H6 Ethane 3.641 4.226 -0.585
CH3CN Acetonitrile 3.726 4.280 -0.553
H2O Water 0.952 1.501 -0.549
H2O Water 0.952 1.501 -0.549
SF6 Sulfur Hexafluoride 3.943 4.490 -0.547
NF3 Nitrogen trifluoride 2.267 2.810 -0.543
CH3CF3 Ethane, 1,1,1-trifluoro- 3.862 4.400 -0.538
N(CH3)3 Trimethylamine 6.564 7.076 -0.512
CH2F2 Methane, difluoro- 2.265 2.761 -0.496
CHF3 Methane, trifluoro- 2.349 2.801 -0.452
CH4 Methane 2.010 2.448 -0.438
CH4 Methane 2.011 2.448 -0.437
CH3CHO Acetaldehyde 3.853 4.278 -0.425
C5H8 Spiropentane 7.632 8.049 -0.417
CO2 Carbon dioxide 2.091 2.507 -0.416
CO2 Carbon dioxide 2.091 2.507 -0.416
NO Nitric oxide 1.282 1.698 -0.416
NO Nitric oxide 1.282 1.698 -0.416
CF4 Carbon tetrafluoride 2.409 2.824 -0.415
HD Deuterium hydride 0.396 0.791 -0.395
O2 Oxygen diatomic 1.168 1.562 -0.394
O2 Oxygen diatomic 1.168 1.562 -0.394
H2 Hydrogen diatomic 0.396 0.787 -0.391
H2 Hydrogen diatomic 0.396 0.787 -0.391
D2 Deuterium diatomic 0.396 0.783 -0.387
CH3F Methyl fluoride 2.153 2.540 -0.387
CH3F Methyl fluoride 2.154 2.540 -0.386
CO Carbon monoxide 1.568 1.953 -0.386
CO Carbon monoxide 1.568 1.953 -0.386
BF3 Borane, trifluoro- 2.045 2.420 -0.375
FCN Cyanogen fluoride 2.214 2.550 -0.336
GeF4 Germanium tetrafluoride 3.733 4.050 -0.317
SiF4 Silicon tetrafluoride 3.017 3.319 -0.303
N2 Nitrogen diatomic 1.411 1.710 -0.300
N2 Nitrogen diatomic 1.411 1.710 -0.300
N2 Nitrogen diatomic 1.411 1.710 -0.300
C3H2N2 Malononitrile 5.490 5.790 -0.299
Be Beryllium atom 5.361 5.600 -0.239
Be Beryllium atom 5.361 5.600 -0.239
HF Hydrogen fluoride 0.574 0.800 -0.227
HF Hydrogen fluoride 0.574 0.800 -0.227
PF5 Phosphorus pentafluoride 3.425 3.650 -0.225
F2 Fluorine diatomic 0.939 1.160 -0.221
F2 Fluorine diatomic 0.939 1.160 -0.221
C5H12 Butane, 2-methyl- 8.598 8.770 -0.172
H2+ Hydrogen cation 0.341 0.469 -0.129
H2+ Hydrogen cation 0.341 0.469 -0.129
C10H8 Azulene 16.721 15.520 1.201
MgO magnesium oxide 7.100 1.750 5.350
CaO Calcium monoxide 10.145 2.841 7.304