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 PBEPBE/STO-3G

species name calculated experimental difference
HCCCl Chloroacetylene 1.820    
NaLi lithium sodium 9.328 39.999 -30.671
C16H10 Pyrene 18.311 29.720 -11.409
C14H10 Anthracene 16.319 26.700 -10.381
C9H20 Nonane 7.644 17.370 -9.726
TiCl4 Titanium tetrachloride 5.421 15.001 -9.580
(CH3)3CC(CH3)3 tetramethylbutane 6.614 15.610 -8.996
PBr3 Phosphorus tribromide 5.554 14.380 -8.826
CH3CHClCH2CH3 Butane, 2-chloro- 3.961 12.499 -8.539
C8H18 Octane 6.766 15.239 -8.474
GeCl4 Germanium Tetrachloride 4.801 12.490 -7.690
C6H15N triethylamine 5.821 13.380 -7.559
C12H10 biphenyl 12.115 19.640 -7.526
C10H8 naphthalene 9.926 17.400 -7.474
CSe2 Carbon diselenide 3.940 11.269 -7.329
CH2ClCH2CH2CH3 Butane, 1-chloro- 4.022 11.301 -7.278
C5H11Cl Pentane, 1-chloro- 4.910 12.000 -7.090
C5H12O 1-Pentanol 4.668 11.581 -6.913
C3H7OC3H7 di-n-propyl ether 5.558 12.219 -6.661
C6H12 hex-1-ene 5.023 11.650 -6.627
C6H14 Hexane 5.022 11.630 -6.608
C6H5CHCH2 Styrene 7.831 14.409 -6.579
SiCl4 Silane, tetrachloro- 4.696 11.269 -6.573
AsCl3 Arsenous trichloride 4.797 11.370 -6.573
C3H7OC3H7 di-n-propyl ether 5.655 12.219 -6.564
C6H4Cl2 1,3-dichlorobenzene 7.210 13.729 -6.520
C6H12 hex-1-ene 5.155 11.650 -6.495
CH2ClCHCl2 1,1,2-trichloroethane 3.830 10.260 -6.430
PCl3 Phosphorus trichloride 4.378 10.634 -6.256
C5H12 Propane, 2,2-dimethyl- 4.098 10.240 -6.142
CH3CCl3 Ethane, 1,1,1-trichloro- 3.996 10.120 -6.124
Si2H6 disilane 3.325 9.410 -6.085
C6H10 1-Hexyne 4.821 10.900 -6.079
C2H5SC2H5 Diethyl sulfide 4.535 10.549 -6.014
CCl3CHO trichloroacetaldehyde 4.542 10.500 -5.959
C6H5CHO benzaldehyde 6.842 12.800 -5.958
CCl4 Carbon tetrachloride 4.067 10.002 -5.935
CS2 Carbon disulfide 2.816 8.749 -5.933
C5H12O Propane, 1-ethoxy- 4.775 10.680 -5.905
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 3.989 9.879 -5.891
BCl3 Borane, trichloro- 2.921 8.700 -5.779
C6H5Cl chlorobenzene 6.085 11.861 -5.776
C5H12 Pentane 4.157 9.879 -5.723
CHClCCl2 Trichloroethylene 4.102 9.751 -5.649
C5H11N Piperidine 4.738 10.320 -5.581
C5H11N Piperidine 4.744 10.320 -5.576
C5H10 2-Pentene, (E)- 4.335 9.839 -5.504
C5H10O 3-Pentanone 4.446 9.930 -5.484
CH2CHCH2CH2CH3 1-pentene 4.193 9.650 -5.457
C5H10O 2-Pentanone 4.487 9.930 -5.443
CH2CHCH2CH2CH3 1-pentene 4.269 9.650 -5.380
CH2CHCHCH2 1,3-Butadiene 3.593 8.881 -5.288
C6H5NH2 aniline 6.306 11.581 -5.274
C5H10 Cyclopentane 3.937 9.170 -5.233
C6H5NO2 Nitrobenzene 7.100 12.259 -5.160
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.862 8.000 -5.139
C5H9N Propanenitrile, 2,2-dimethyl- 4.464 9.591 -5.126
CH3CHCl2 Ethane, 1,1-dichloro- 3.053 8.161 -5.107
CHCl3 Chloroform 3.058 8.129 -5.072
C6H5OH phenol 5.879 10.909 -5.030
C6H5CN phenyl cyanide 6.955 11.981 -5.026
C4H10O Methyl propyl ether 3.842 8.860 -5.018
CH2CHCHCH2 1,3-Butadiene 3.885 8.881 -4.996
C5H8O Cyclopentanone 4.274 9.250 -4.976
CH2ClCH2Cl Ethane, 1,2-dichloro- 3.026 8.000 -4.974
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 3.069 8.030 -4.961
CHClCHCl Ethene, 1,2-dichloro-, (E)- 3.218 8.150 -4.932
C6H4O2 parabenzoquinone 6.317 11.229 -4.912
C6H6 Benzene 5.060 9.959 -4.900
C4H4S Thiophene 4.113 9.010 -4.897
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.520 8.401 -4.880
CFCl3 Trichloromonofluoromethane 3.396 8.249 -4.853
CH3SCH3 Dimethyl sulfide 2.700 7.550 -4.850
C4H10O Ethoxy ethane 3.900 8.730 -4.829
C4H10O 2-Butanol, (.+/-.)- 3.759 8.570 -4.810
C4H10O 1-Butanol 3.802 8.570 -4.767
C5H5N Pyridine 4.746 9.493 -4.748
CH3CH2CH2CH3 Butane 3.279 8.020 -4.741
CH3CH2SH ethanethiol 2.639 7.380 -4.740
CH3CH2SH ethanethiol 2.646 7.380 -4.733
CH3CH(CH3)CH3 Isobutane 3.280 8.009 -4.730
CH3CH(CH3)CH3 Isobutane 3.280 8.009 -4.730
CH3CH2CH2CH3 Butane 3.301 8.020 -4.719
CH2CCl2 Ethene, 1,1-dichloro- 3.131 7.830 -4.699
C5H12 Butane, 2-methyl- 4.120 8.770 -4.650
CHOCH2CH2CH3 Butanal 3.548 8.180 -4.631
CH3COCH2CH3 2-Butanone 3.581 8.190 -4.609
CH3CH(NH2)CH3 2-Propanamine 3.168 7.769 -4.602
CH2Cl2 Methylene chloride 2.122 6.659 -4.537
NH2CH2CH2CH3 1-Propanamine 3.200 7.700 -4.499
CH2C(CH3)CH3 1-Propene, 2-methyl- 3.396 7.880 -4.485
C2H4S Thiirane 2.444 6.910 -4.466
CH2CHCH2CH3 1-Butene 3.379 7.830 -4.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.609 8.049 -4.440
C4H8O2 Ethyl acetate 4.233 8.620 -4.387
CH3CHCHCH3 2-Butene, (E)- 3.512 7.880 -4.368
CHOCHCHCH3 2-Butenal 4.141 8.500 -4.359
CH3CH2Cl Ethyl chloride 2.247 6.590 -4.343
C10H8 Azulene 11.187 15.520 -4.333
C3H7ONO Propyl nitrite 4.182 8.500 -4.318
C4H8O Furan, tetrahydro- 3.577 7.880 -4.304
C4H5N Pyrrole 3.650 7.940 -4.289
C4H8O2 1,4-Dioxane 4.153 8.430 -4.277
C4H6O2 2,3-Butanedione 3.931 8.201 -4.270
C4H6O2 2,3-Butanedione 3.938 8.201 -4.263
C4H6O2 2,3-Butanedione 3.938 8.201 -4.263
C3H7ONO Propyl nitrite 4.280 8.500 -4.220
CH3CCCH3 2-Butyne 3.302 7.480 -4.178
CCl2O Phosgene 2.613 6.790 -4.177
CHFCl2 fluorodichloromethane 2.463 6.611 -4.148
C3H7NO dimethylformamide 3.667 7.809 -4.142
C3H7NO dimethylformamide 3.667 7.809 -4.142
CH2ClCH2OH 2-Chloroethanol 2.740 6.880 -4.141
C3H8O2 Methane, dimethoxy- 3.583 7.700 -4.117
C3H5Cl 1-Propene, 3-chloro- 3.318 7.400 -4.083
C4H5N (E)-2-Butenenitrile 4.137 8.201 -4.064
CH3SOCH3 Dimethyl sulfoxide 3.906 7.969 -4.063
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.436 6.499 -4.063
C5H8 Spiropentane 3.987 8.049 -4.063
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.475 6.499 -4.025
C3H8O3 1,2,3-Propanetriol 3.912 7.860 -3.948
C4H4O Furan 3.323 7.230 -3.907
N(CH3)3 Trimethylamine 3.215 7.076 -3.861
CH3CH2COOH Propanoic Acid 3.181 6.960 -3.780
CH3CHOHCH3 Isopropyl alcohol 2.930 6.670 -3.740
C4H4O2 2-Oxetanone, 4-methylene- 4.263 8.000 -3.737
C3H7OH 1-Propanol 2.943 6.670 -3.727
CF2Cl2 difluorodichloromethane 2.686 6.370 -3.684
H2Se Hydrogen selenide 1.112 4.770 -3.658
CH3CH2CHO Propanal 2.693 6.350 -3.657
C4H2 Diacetylene 3.203 6.811 -3.608
C4H2 Diacetylene 3.203 6.811 -3.608
HCOOC2H5 Ethyl formate 3.291 6.880 -3.589
CH3COCH3 Acetone 2.731 6.270 -3.539
CH3CH2NH2 Ethylamine 2.340 5.870 -3.530
CH3COOCH3 methyl acetate 3.309 6.811 -3.502
CH2CHCH3 Propene 2.498 5.990 -3.491
C3H8 Propane 2.458 5.921 -3.463
CF3Br Bromotrifluoromethane 2.192 5.650 -3.459
CH2CHCHO Acrolein 2.960 6.379 -3.419
Cl2 Chlorine diatomic 1.199 4.610 -3.411
CH3CCH propyne 2.149 5.550 -3.401
C3H6 Cyclopropane 2.269 5.640 -3.371
C2H6O2S Dimethyl sulfone 5.042 8.401 -3.358
C3H6O3 1,3,5-Trioxane 3.690 7.020 -3.330
OCS Carbonyl sulfide 1.770 5.090 -3.320
SiH4 Silane 1.489 4.777 -3.289
SiH4 Silane 1.489 4.777 -3.289
C2H6O2 1,2-Ethanediol 2.576 5.710 -3.134
CH3NHCH3 Dimethylamine 2.359 5.447 -3.088
CH3Cl Methyl chloride 1.351 4.416 -3.064
CH2CCH2 allene 2.637 5.690 -3.053
CH3CONH2 Acetamide 2.641 5.670 -3.028
CH3OCH3 Dimethyl ether 2.134 5.160 -3.026
CH3CH2OH Ethanol 2.101 5.112 -3.011
CH2FCl fluorochloromethane 1.639 4.509 -2.870
PH3 Phosphine 1.386 4.237 -2.851
PH3 Phosphine 1.386 4.237 -2.851
CH3COOH Acetic acid 2.334 5.149 -2.816
H2S Hydrogen sulfide 0.870 3.631 -2.760
H2S Hydrogen sulfide 0.870 3.631 -2.760
C3H2N2 Malononitrile 3.033 5.790 -2.756
PF3 Phosphorus trifluoride 1.725 4.414 -2.690
CH3OCHO methyl formate 2.371 5.050 -2.679
CF3Cl Methane, chlorotrifluoro- 1.975 4.650 -2.675
C2N2 Cyanogen 2.354 5.015 -2.661
C2N2 Cyanogen 2.354 5.015 -2.661
CH2CO Ketene 1.755 4.400 -2.645
C2H4 Ethylene 1.551 4.188 -2.636
C2H4 Ethylene 1.551 4.188 -2.636
C2H6 Ethane 1.617 4.226 -2.609
C2H6 Ethane 1.637 4.226 -2.589
CHF2Cl difluorochloromethane 1.853 4.440 -2.587
C2H4O Ethylene oxide 1.849 4.431 -2.582
CH3NO2 Methane, nitro- 2.289 4.800 -2.510
CH3CHO Acetaldehyde 1.865 4.278 -2.413
CH3CN Acetonitrile 1.878 4.280 -2.402
C2H2 Acetylene 1.108 3.487 -2.379
CH3CF3 Ethane, 1,1,1-trifluoro- 2.044 4.400 -2.355
CHONH2 formamide 1.753 4.080 -2.327
CHONH2 formamide 1.777 4.080 -2.303
CHONH2 formamide 1.777 4.080 -2.302
SO2 Sulfur dioxide 1.590 3.882 -2.293
CH3NH2 methyl amine 1.509 3.754 -2.245
CH3NH2 methyl amine 1.509 3.754 -2.245
C6H5OCH3 Anisole 10.978 13.100 -2.122
GeF4 Germanium tetrafluoride 1.956 4.050 -2.094
N2H4 Hydrazine 1.443 3.460 -2.017
O3 Ozone 1.068 3.079 -2.011
CH3OH Methyl alcohol 1.263 3.210 -1.947
CH3OH Methyl alcohol 1.263 3.210 -1.946
SeF6 Selenium hexafluoride 3.436 5.320 -1.884
HCOOH Formic acid 1.449 3.319 -1.871
H2CO Formaldehyde 0.976 2.770 -1.794
NO2 Nitrogen dioxide 1.150 2.910 -1.760
NO2 Nitrogen dioxide 1.150 2.910 -1.760
N2O Nitrous oxide 1.269 2.998 -1.728
N2O Nitrous oxide 1.269 2.998 -1.728
HCN Hydrogen cyanide 0.919 2.593 -1.674
HCN Hydrogen cyanide 0.919 2.593 -1.674
CH2F2 Methane, difluoro- 1.117 2.761 -1.644
CH4 Methane 0.826 2.448 -1.622
CH4 Methane 0.826 2.448 -1.622
SiF4 Silicon tetrafluoride 1.722 3.319 -1.597
NF3 Nitrogen trifluoride 1.213 2.810 -1.597
CHF3 Methane, trifluoro- 1.215 2.801 -1.586
CH3F Methyl fluoride 0.979 2.540 -1.561
CH3F Methyl fluoride 0.979 2.540 -1.560
CF4 Carbon tetrafluoride 1.275 2.824 -1.549
CO2 Carbon dioxide 1.060 2.507 -1.448
CO2 Carbon dioxide 1.060 2.507 -1.448
FCN Cyanogen fluoride 1.123 2.550 -1.427
BF3 Borane, trifluoro- 0.997 2.420 -1.423
NH3 Ammonia 0.685 2.103 -1.418
NH3 Ammonia 0.685 2.103 -1.418
PF5 Phosphorus pentafluoride 2.321 3.650 -1.329
SF6 Sulfur Hexafluoride 3.194 4.490 -1.296
CO Carbon monoxide 0.701 1.953 -1.252
CO Carbon monoxide 0.701 1.953 -1.252
NO Nitric oxide 0.557 1.698 -1.141
NO Nitric oxide 0.557 1.698 -1.141
N2 Nitrogen diatomic 0.640 1.710 -1.070
N2 Nitrogen diatomic 0.640 1.710 -1.070
N2 Nitrogen diatomic 0.640 1.710 -1.070
H2O Water 0.432 1.501 -1.069
CO Carbon monoxide 0.984 1.953 -0.969
MgO magnesium oxide 1.928 1.750 0.178