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 HF/STO-3G

species name calculated experimental difference
HCCCl Chloroacetylene 1.655    
NaLi lithium sodium 9.117 39.999 -30.883
C16H10 Pyrene 15.690 29.720 -14.030
C14H10 Anthracene 13.883 26.700 -12.817
TiCl4 Titanium tetrachloride 4.347 15.001 -10.653
C9H20 Nonane 7.343 17.370 -10.027
PBr3 Phosphorus tribromide 4.943 14.380 -9.437
(CH3)3CC(CH3)3 tetramethylbutane 6.365 15.610 -9.245
C12H10 biphenyl 10.557 19.640 -9.083
C8H18 Octane 6.512 15.239 -8.728
CH3CHClCH2CH3 Butane, 2-chloro- 3.798 12.499 -8.701
C10H8 naphthalene 8.815 17.400 -8.584
GeCl4 Germanium Tetrachloride 4.024 12.490 -8.467
C6H15N triethylamine 5.460 13.380 -7.920
C7H16 heptane 5.682 13.371 -7.688
CH2ClCH2CH2CH3 Butane, 1-chloro- 3.843 11.301 -7.458
CSe2 Carbon diselenide 3.885 11.269 -7.385
C6H5CHCH2 Styrene 7.031 14.409 -7.378
SiCl4 Silane, tetrachloro- 3.899 11.269 -7.370
C5H11Cl Pentane, 1-chloro- 4.676 12.000 -7.324
C6H4Cl2 1,3-dichlorobenzene 6.435 13.729 -7.294
C5H12O 1-Pentanol 4.442 11.581 -7.139
AsCl3 Arsenous trichloride 4.313 11.370 -7.057
C3H7OC3H7 di-n-propyl ether 5.262 12.219 -6.957
C3H7OC3H7 di-n-propyl ether 5.333 12.219 -6.887
C6H14 Hexane 4.856 11.630 -6.773
CH2ClCHCl2 1,1,2-trichloroethane 3.497 10.260 -6.763
C6H5CHO benzaldehyde 6.065 12.800 -6.735
PCl3 Phosphorus trichloride 3.931 10.634 -6.702
CCl3CHO trichloroacetaldehyde 3.811 10.500 -6.690
C6H12 hex-1-ene 4.986 11.650 -6.664
CH3CCl3 Ethane, 1,1,1-trichloro- 3.613 10.120 -6.506
CCl4 Carbon tetrachloride 3.572 10.002 -6.430
C6H10 1-Hexyne 4.515 10.900 -6.385
BCl3 Borane, trichloro- 2.358 8.700 -6.342
C6H5Cl chlorobenzene 5.565 11.861 -6.295
Si2H6 disilane 3.140 9.410 -6.270
C5H12 Propane, 2,2-dimethyl- 3.980 10.240 -6.259
C5H12O Propane, 1-ethoxy- 4.498 10.680 -6.182
C6H10O cyclohexanone 4.894 11.061 -6.167
C2H5SC2H5 Diethyl sulfide 4.395 10.549 -6.155
C6H5CH3 toluene 5.716 11.861 -6.145
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 3.822 9.879 -6.058
CHClCCl2 Trichloroethylene 3.738 9.751 -6.013
C6H5NH2 aniline 5.570 11.581 -6.011
CS2 Carbon disulfide 2.766 8.749 -5.982
C5H11N Piperidine 4.468 10.320 -5.851
C5H12 Pentane 4.033 9.879 -5.846
C6H5CN phenyl cyanide 6.138 11.981 -5.843
C5H11N Piperidine 4.502 10.320 -5.817
C6H5NO2 Nitrobenzene 6.459 12.259 -5.800
C5H10O 3-Pentanone 4.183 9.930 -5.747
C6H5OH phenol 5.250 10.909 -5.660
C5H10 2-Pentene, (E)- 4.195 9.839 -5.644
CH2CHCH2CH2CH3 1-pentene 4.098 9.650 -5.552
CH2CHCH2CH2CH3 1-pentene 4.153 9.650 -5.497
CH2CHCHCH2 1,3-Butadiene 3.417 8.881 -5.464
C6H4O2 parabenzoquinone 5.791 11.229 -5.439
C5H9N Propanenitrile, 2,2-dimethyl- 4.177 9.591 -5.414
CHCl3 Chloroform 2.727 8.129 -5.402
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.032 8.401 -5.368
C5H10 Cyclopentane 3.836 9.170 -5.334
CFCl3 Trichloromonofluoromethane 2.932 8.249 -5.317
C6H5F Fluorobenzene 4.885 10.200 -5.315
CH3CHCl2 Ethane, 1,1-dichloro- 2.847 8.161 -5.314
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.745 8.000 -5.256
C4H10O Methyl propyl ether 3.629 8.860 -5.231
C5H8O Cyclopentanone 4.026 9.250 -5.224
C6H6 Benzene 4.754 9.959 -5.206
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.830 8.000 -5.171
C4H4S Thiophene 3.847 9.010 -5.162
CH2CHCHCH2 1,3-Butadiene 3.728 8.881 -5.153
CHClCHCl Ethene, 1,2-dichloro-, (E)- 3.011 8.150 -5.139
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 2.895 8.030 -5.135
C5H5N Pyridine 4.397 9.493 -5.097
C4H10O Ethoxy ethane 3.668 8.730 -5.061
C4H10O 2-Butanol, (.+/-.)- 3.555 8.570 -5.014
C10H8 Azulene 10.548 15.520 -4.972
C4H10O 1-Butanol 3.619 8.570 -4.950
CH3SCH3 Dimethyl sulfide 2.634 7.550 -4.916
CH2CCl2 Ethene, 1,1-dichloro- 2.930 7.830 -4.901
CH3CH2SH ethanethiol 2.553 7.380 -4.826
CH3CH2CH2CH3 Butane 3.198 8.020 -4.822
CHOCH2CH2CH3 Butanal 3.359 8.180 -4.821
CH3COCH2CH3 2-Butanone 3.370 8.190 -4.820
C4H8O2 Ethyl acetate 3.800 8.620 -4.820
CH3CH(CH3)CH3 Isobutane 3.197 8.009 -4.813
CH3CH(CH3)CH3 Isobutane 3.197 8.009 -4.813
CH3CH2CH2CH3 Butane 3.217 8.020 -4.803
CH3CH2SH ethanethiol 2.578 7.380 -4.802
C5H12 Butane, 2-methyl- 3.999 8.770 -4.771
CHBr3 bromoform 7.074 11.840 -4.766
CH3CH(NH2)CH3 2-Propanamine 3.004 7.769 -4.765
C3H7ONO Propyl nitrite 3.774 8.500 -4.726
CHOCHCHCH3 2-Butenal 3.785 8.500 -4.714
NH2CH2CH2CH3 1-Propanamine 3.003 7.700 -4.697
CH3SOCH3 Dimethyl sulfoxide 3.279 7.969 -4.691
C3H7ONO Propyl nitrite 3.811 8.500 -4.689
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.368 8.049 -4.682
CH2Cl2 Methylene chloride 1.978 6.659 -4.682
C4H6O2 2,3-Butanedione 3.579 8.201 -4.621
C4H8O2 1,4-Dioxane 3.810 8.430 -4.620
C3H7NO dimethylformamide 3.234 7.809 -4.575
C3H7NO dimethylformamide 3.234 7.809 -4.575
CH2C(CH3)CH3 1-Propene, 2-methyl- 3.323 7.880 -4.557
C3H8O2 Methane, dimethoxy- 3.153 7.700 -4.547
C3H7NO dimethylformamide 3.264 7.809 -4.546
C3H7NO dimethylformamide 3.264 7.809 -4.546
CCl2O Phosgene 2.260 6.790 -4.530
CH2CHCH2CH3 1-Butene 3.315 7.830 -4.515
C4H5N Pyrrole 3.436 7.940 -4.504
C4H8O Furan, tetrahydro- 3.380 7.880 -4.501
C2H4S Thiirane 2.413 6.910 -4.497
CH3CCCH3 2-Butyne 2.992 7.480 -4.489
C4H5N (E)-2-Butenenitrile 3.720 8.201 -4.481
CH3CHCHCH3 2-Butene, (E)- 3.406 7.880 -4.474
CHFCl2 fluorodichloromethane 2.143 6.611 -4.468
C2H6O2S Dimethyl sulfone 3.943 8.401 -4.457
C3H8O2 Methane, dimethoxy- 3.248 7.700 -4.452
CH3CH2Cl Ethyl chloride 2.176 6.590 -4.413
C2H8N2 Ethylenediamine 2.797 7.200 -4.403
C3H8O3 1,2,3-Propanetriol 3.511 7.860 -4.349
CH2ClCH2OH 2-Chloroethanol 2.579 6.880 -4.301
C3H5Cl 1-Propene, 3-chloro- 3.153 7.400 -4.247
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.273 6.499 -4.226
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.278 6.499 -4.221
C5H8 Spiropentane 3.845 8.049 -4.205
C4H4O2 2-Oxetanone, 4-methylene- 3.826 8.000 -4.174
C4H4O Furan 3.088 7.230 -4.142
CF2Cl2 difluorodichloromethane 2.262 6.370 -4.109
C4H2 Diacetylene 2.708 6.811 -4.102
C4H2 Diacetylene 2.708 6.811 -4.102
CH3CH2COOH Propanoic Acid 2.898 6.960 -4.063
N(CH3)3 Trimethylamine 3.021 7.076 -4.055
HCOOC2H5 Ethyl formate 2.951 6.880 -3.930
CH3CHOHCH3 Isopropyl alcohol 2.775 6.670 -3.895
C3H7OH 1-Propanol 2.800 6.670 -3.870
CH3COOCH3 methyl acetate 2.954 6.811 -3.857
CF3Br Bromotrifluoromethane 1.803 5.650 -3.847
CH3CH2CHO Propanal 2.547 6.350 -3.803
C3H6O3 1,3,5-Trioxane 3.271 7.020 -3.748
CH3COCH3 Acetone 2.566 6.270 -3.704
H2Se Hydrogen selenide 1.079 4.770 -3.691
CH3CH2NH2 Ethylamine 2.195 5.870 -3.674
CH2CHCHO Acrolein 2.785 6.379 -3.594
CH3CCH propyne 1.996 5.550 -3.554
CH2CHCH3 Propene 2.475 5.990 -3.514
C3H8 Propane 2.408 5.921 -3.513
OCS Carbonyl sulfide 1.679 5.090 -3.411
C3H6 Cyclopropane 2.231 5.640 -3.409
SiH4 Silane 1.402 4.777 -3.376
SiH4 Silane 1.402 4.777 -3.376
C2H6O2 1,2-Ethanediol 2.382 5.710 -3.328
Cl2 Chlorine diatomic 1.290 4.610 -3.321
Cl2 Chlorine diatomic 1.290 4.610 -3.320
CH3CONH2 Acetamide 2.364 5.670 -3.305
CH3NHCH3 Dimethylamine 2.218 5.447 -3.230
C6H5OCH3 Anisole 9.903 13.100 -3.196
CH3OCH3 Dimethyl ether 1.997 5.160 -3.163
CH3CH2OH Ethanol 1.992 5.112 -3.121
C3H2N2 Malononitrile 2.681 5.790 -3.108
CH3Cl Methyl chloride 1.337 4.416 -3.079
CH3COOH Acetic acid 2.094 5.149 -3.055
CF3Cl Methane, chlorotrifluoro- 1.602 4.650 -3.048
CH2FCl fluorochloromethane 1.466 4.509 -3.043
C2N2 Cyanogen 1.996 5.015 -3.019
C2N2 Cyanogen 1.996 5.015 -3.019
CH2CCH2 allene 2.693 5.690 -2.997
PF3 Phosphorus trifluoride 1.462 4.414 -2.953
CH3OCHO methyl formate 2.108 5.050 -2.943
PH3 Phosphine 1.315 4.237 -2.922
PH3 Phosphine 1.315 4.237 -2.922
BrCN Cyanogen bromide 2.917 5.824 -2.907
CHF2Cl difluorochloromethane 1.558 4.440 -2.881
SeF6 Selenium hexafluoride 2.455 5.320 -2.865
CH3Br methyl bromide 2.782 5.610 -2.828
H2S Hydrogen sulfide 0.846 3.631 -2.784
H2S Hydrogen sulfide 0.846 3.631 -2.784
CH2CO Ketene 1.701 4.400 -2.698
C2H4O Ethylene oxide 1.774 4.431 -2.657
GeF4 Germanium tetrafluoride 1.405 4.050 -2.645
C2H6 Ethane 1.601 4.226 -2.625
CH3CF3 Ethane, 1,1,1-trifluoro- 1.788 4.400 -2.612
C2H6 Ethane 1.616 4.226 -2.610
C2H4 Ethylene 1.591 4.188 -2.596
C2H4 Ethylene 1.591 4.188 -2.596
CH3CN Acetonitrile 1.725 4.280 -2.554
CH3NO2 Methane, nitro- 2.253 4.800 -2.547
Br2 Bromine diatomic 3.904 6.431 -2.527
CHONH2 formamide 1.554 4.080 -2.526
CH3CHO Acetaldehyde 1.758 4.278 -2.520
CHONH2 formamide 1.567 4.080 -2.513
CHONH2 formamide 1.567 4.080 -2.513
C2H2 Acetylene 1.065 3.487 -2.422
CH3NH2 methyl amine 1.413 3.754 -2.341
CH3NH2 methyl amine 1.413 3.754 -2.341
N2H4 Hydrazine 1.230 3.460 -2.230
SiF4 Silicon tetrafluoride 1.217 3.319 -2.102
HCl Hydrogen chloride 0.419 2.515 -2.096
HCl Hydrogen chloride 0.419 2.515 -2.096
HCOOH Formic acid 1.275 3.319 -2.044
SO2 Sulfur dioxide 1.854 3.882 -2.028
CH3OH Methyl alcohol 1.183 3.210 -2.026
CH3OH Methyl alcohol 1.184 3.210 -2.026
PF5 Phosphorus pentafluoride 1.667 3.650 -1.983
SF6 Sulfur Hexafluoride 2.538 4.490 -1.952
H2CO Formaldehyde 0.941 2.770 -1.829
H2CO Formaldehyde 0.941 2.770 -1.828
CF4 Carbon tetrafluoride 1.003 2.824 -1.821
O3 Ozone 1.261 3.079 -1.818
NO2 Nitrogen dioxide 1.092 2.910 -1.818
NO2 Nitrogen dioxide 1.092 2.910 -1.818
NF3 Nitrogen trifluoride 0.997 2.810 -1.813
CHF3 Methane, trifluoro- 1.006 2.801 -1.794
N2O Nitrous oxide 1.207 2.998 -1.791
N2O Nitrous oxide 1.207 2.998 -1.791
CH2F2 Methane, difluoro- 0.978 2.761 -1.782
HBr hydrogen bromide 1.872 3.616 -1.744
HCN Hydrogen cyanide 0.865 2.593 -1.728
HCN Hydrogen cyanide 0.865 2.593 -1.728
BF3 Borane, trifluoro- 0.757 2.420 -1.663
CH3F Methyl fluoride 0.916 2.540 -1.624
CH3F Methyl fluoride 0.916 2.540 -1.624
CH4 Methane 0.825 2.448 -1.623
CH4 Methane 0.825 2.448 -1.623
FCN Cyanogen fluoride 0.979 2.550 -1.571
CO2 Carbon dioxide 0.976 2.507 -1.532
CO2 Carbon dioxide 0.976 2.507 -1.532
NH3 Ammonia 0.620 2.103 -1.483
NH3 Ammonia 0.620 2.103 -1.483
CO Carbon monoxide 0.512 1.953 -1.441
CO Carbon monoxide 0.667 1.953 -1.286
CO Carbon monoxide 0.667 1.953 -1.286
NO Nitric oxide 0.513 1.698 -1.185
NO Nitric oxide 0.513 1.698 -1.185
O2 Oxygen diatomic 0.445 1.562 -1.117
H2O Water 0.401 1.501 -1.101
N2 Nitrogen diatomic 0.613 1.710 -1.097
N2 Nitrogen diatomic 0.613 1.710 -1.097
N2 Nitrogen diatomic 0.613 1.710 -1.097
O2 Oxygen diatomic 0.531 1.562 -1.031
O2 Oxygen diatomic 0.531 1.562 -1.031
F2 Fluorine diatomic 0.274 1.160 -0.887
F2 Fluorine diatomic 0.274 1.160 -0.887
HF Hydrogen fluoride 0.172 0.800 -0.629
HF Hydrogen fluoride 0.172 0.800 -0.629
MgO magnesium oxide 2.679 1.750 0.929
CaO Calcium monoxide 11.620 2.841 8.780