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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/3-21G

species name calculated experimental difference
HCCCl Chloroacetylene 3.006    
C16H10 Pyrene 21.810 29.720 -7.910
C14H10 Anthracene 19.654 26.700 -7.046
TiCl4 Titanium tetrachloride 9.289 15.001 -5.711
CH3CHClCH2CH3 Butane, 2-chloro- 7.151 12.499 -5.349
CHBr3 bromoform 6.638 11.840 -5.202
C10H8 naphthalene 12.725 17.400 -4.675
C12H10 biphenyl 15.244 19.640 -4.396
GeCl4 Germanium Tetrachloride 8.114 12.490 -4.377
(CH3)3CC(CH3)3 tetramethylbutane 11.386 15.610 -4.224
CSe2 Carbon diselenide 7.137 11.269 -4.133
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.279 11.301 -4.021
C6H5CHCH2 Styrene 10.408 14.409 -4.002
C9H20 Nonane 13.431 17.370 -3.939
BCl3 Borane, trichloro- 4.777 8.700 -3.922
C6H5OCH3 Anisole 9.186 13.100 -3.914
PBr3 Phosphorus tribromide 10.553 14.380 -3.827
C6H4Cl2 1,3-dichlorobenzene 9.960 13.729 -3.769
C5H12O 1-Pentanol 7.824 11.581 -3.757
CCl3CHO trichloroacetaldehyde 6.820 10.500 -3.681
C6H15N triethylamine 9.715 13.380 -3.665
SiCl4 Silane, tetrachloro- 7.640 11.269 -3.629
HI Hydrogen iodide 1.922 5.453 -3.531
C6H5NH2 aniline 8.106 11.581 -3.475
CH2ClCHCl2 1,1,2-trichloroethane 6.815 10.260 -3.446
CH2CHCHCH2 1,3-Butadiene 5.476 8.881 -3.405
C6H5OH phenol 7.543 10.909 -3.366
C6H5Cl chlorobenzene 8.498 11.861 -3.363
CH3I methyl iodide 3.995 7.325 -3.329
C8H18 Octane 11.936 15.239 -3.303
CH3CCl3 Ethane, 1,1,1-trichloro- 6.857 10.120 -3.262
CCl4 Carbon tetrachloride 6.769 10.002 -3.234
CHClCCl2 Trichloroethylene 6.521 9.751 -3.230
C5H11Cl Pentane, 1-chloro- 8.781 12.000 -3.219
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.204 8.401 -3.197
C6H5F Fluorobenzene 7.023 10.200 -3.177
CS2 Carbon disulfide 5.662 8.749 -3.086
C6H4O2 parabenzoquinone 8.193 11.229 -3.036
AsCl3 Arsenous trichloride 8.354 11.370 -3.016
C5H5N Pyridine 6.500 9.493 -2.993
BrCN Cyanogen bromide 2.832 5.824 -2.992
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.049 8.030 -2.981
C6H5CN phenyl cyanide 9.001 11.981 -2.979
CH2CHCHCH2 1,3-Butadiene 5.944 8.881 -2.936
C7H16 heptane 10.446 13.371 -2.925
C6H10 1-Hexyne 7.988 10.900 -2.913
C3H7OC3H7 di-n-propyl ether 9.308 12.219 -2.911
C5H12 Propane, 2,2-dimethyl- 7.330 10.240 -2.909
C6H12 hex-1-ene 8.749 11.650 -2.902
CFCl3 Trichloromonofluoromethane 5.360 8.249 -2.889
CF3Br Bromotrifluoromethane 2.762 5.650 -2.888
Br2 Bromine diatomic 3.589 6.431 -2.843
C6H6 Benzene 7.117 9.959 -2.842
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.337 8.150 -2.814
CHCl3 Chloroform 5.316 8.129 -2.813
C3H7OC3H7 di-n-propyl ether 9.430 12.219 -2.790
C6H10O cyclohexanone 8.280 11.061 -2.781
C5H12O Propane, 1-ethoxy- 7.952 10.680 -2.728
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.154 9.879 -2.726
C4H5N Pyrrole 5.216 7.940 -2.723
C5H10O 3-Pentanone 7.225 9.930 -2.705
NaLi lithium sodium 37.312 39.999 -2.687
CH2Cl2 Methylene chloride 3.978 6.659 -2.681
CH2CCl2 Ethene, 1,1-dichloro- 5.150 7.830 -2.680
SeF6 Selenium hexafluoride 2.645 5.320 -2.675
C6H14 Hexane 8.964 11.630 -2.666
CHFCl2 fluorodichloromethane 3.962 6.611 -2.649
CH3CHCl2 Ethane, 1,1-dichloro- 5.515 8.161 -2.646
C2H8N2 Ethylenediamine 4.559 7.200 -2.642
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.375 8.000 -2.625
C5H11N Piperidine 7.723 10.320 -2.597
C3H8O2 Methane, dimethoxy- 5.120 7.700 -2.579
CCl2O Phosgene 4.222 6.790 -2.568
C5H10 2-Pentene, (E)- 7.274 9.839 -2.566
C5H11N Piperidine 7.786 10.320 -2.533
CH3Br methyl bromide 3.078 5.610 -2.532
C3H7NO dimethylformamide 5.277 7.809 -2.532
C3H7NO dimethylformamide 5.277 7.809 -2.532
C4H4O Furan 4.716 7.230 -2.514
C4H6O2 2,3-Butanedione 5.702 8.201 -2.498
CF2Cl2 difluorodichloromethane 3.877 6.370 -2.494
CH2CHCH2CH2CH3 1-pentene 7.166 9.650 -2.484
C3H8O3 1,2,3-Propanetriol 5.390 7.860 -2.470
C4H10O Methyl propyl ether 6.395 8.860 -2.465
CHOCHCHCH3 2-Butenal 6.038 8.500 -2.462
HBr hydrogen bromide 1.166 3.616 -2.450
CH3CH(NH2)CH3 2-Propanamine 5.326 7.769 -2.444
C4H4S Thiophene 6.571 9.010 -2.438
C5H8O Cyclopentanone 6.814 9.250 -2.436
H2Se Hydrogen selenide 2.341 4.770 -2.429
PCl3 Phosphorus trichloride 8.212 10.634 -2.422
C4H8O2 Ethyl acetate 6.206 8.620 -2.414
C4H2 Diacetylene 4.418 6.811 -2.392
C4H2 Diacetylene 4.418 6.811 -2.392
NH2CH2CH2CH3 1-Propanamine 5.307 7.700 -2.392
C5H12 Pentane 7.489 9.879 -2.390
CH2CHCH2CH2CH3 1-pentene 7.263 9.650 -2.387
C3H8O2 Methane, dimethoxy- 5.329 7.700 -2.371
CH3COCH2CH3 2-Butanone 5.820 8.190 -2.370
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.133 6.499 -2.366
C5H9N Propanenitrile, 2,2-dimethyl- 7.244 9.591 -2.347
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.655 8.000 -2.345
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.155 6.499 -2.345
CHOCH2CH2CH3 Butanal 5.858 8.180 -2.322
CH3CH2COOH Propanoic Acid 4.640 6.960 -2.320
C4H4O2 2-Oxetanone, 4-methylene- 5.684 8.000 -2.316
C3H7ONO Propyl nitrite 6.186 8.500 -2.314
CH3CCCH3 2-Butyne 5.170 7.480 -2.311
C4H10O 2-Butanol, (.+/-.)- 6.259 8.570 -2.310
CH3CH2Cl Ethyl chloride 4.280 6.590 -2.310
GeF4 Germanium tetrafluoride 1.740 4.050 -2.309
CH2ClCH2OH 2-Chloroethanol 4.602 6.880 -2.278
C4H10O Ethoxy ethane 6.484 8.730 -2.245
Si2H6 disilane 7.166 9.410 -2.243
C4H8O2 1,4-Dioxane 6.201 8.430 -2.230
PF3 Phosphorus trifluoride 2.186 4.414 -2.229
C5H10 Cyclopentane 6.947 9.170 -2.223
C2H6O2S Dimethyl sulfone 6.179 8.401 -2.222
CF3Cl Methane, chlorotrifluoro- 2.439 4.650 -2.211
C4H5N (E)-2-Butenenitrile 5.990 8.201 -2.211
C4H10O 1-Butanol 6.361 8.570 -2.208
CH3CH2SH ethanethiol 5.178 7.380 -2.202
CH3CH(CH3)CN Propanenitrile, 2-methyl- 5.852 8.049 -2.198
CH3CH2SH ethanethiol 5.196 7.380 -2.184
CH3SCH3 Dimethyl sulfide 5.375 7.550 -2.175
C3H7ONO Propyl nitrite 6.328 8.500 -2.172
CH2C(CH3)CH3 1-Propene, 2-methyl- 5.753 7.880 -2.128
C3H6O3 1,3,5-Trioxane 4.893 7.020 -2.126
CH3COOCH3 methyl acetate 4.702 6.811 -2.108
CH3CCH propyne 3.470 5.550 -2.080
CH2CHCH2CH3 1-Butene 5.771 7.830 -2.060
C4H8O Furan, tetrahydro- 5.844 7.880 -2.036
CH3CH(CH3)CH3 Isobutane 5.975 8.009 -2.034
CH3CH(CH3)CH3 Isobutane 5.975 8.009 -2.034
CH2CHCHO Acrolein 4.346 6.379 -2.033
CH3CH2CH2CH3 Butane 5.987 8.020 -2.032
OCS Carbonyl sulfide 3.059 5.090 -2.031
C2H5SC2H5 Diethyl sulfide 8.524 10.549 -2.025
HCOOC2H5 Ethyl formate 4.857 6.880 -2.024
CH3CONH2 Acetamide 3.647 5.670 -2.023
CH3SOCH3 Dimethyl sulfoxide 5.956 7.969 -2.013
CH3CHCHCH3 2-Butene, (E)- 5.877 7.880 -2.003
C2H4S Thiirane 4.916 6.910 -1.994
CH3CH2CH2CH3 Butane 6.033 8.020 -1.987
CH3CH2NH2 Ethylamine 3.896 5.870 -1.973
C2H6O2 1,2-Ethanediol 3.764 5.710 -1.946
CH3CH2CHO Propanal 4.421 6.350 -1.928
CH3COOH Acetic acid 3.247 5.149 -1.902
CHF2Cl difluorochloromethane 2.600 4.440 -1.840
CH3COCH3 Acetone 4.430 6.270 -1.839
C2N2 Cyanogen 3.182 5.015 -1.833
C2N2 Cyanogen 3.182 5.015 -1.833
CH3CHOHCH3 Isopropyl alcohol 4.843 6.670 -1.827
CH2CO Ketene 2.597 4.400 -1.802
CHONH2 formamide 2.281 4.080 -1.799
CHONH2 formamide 2.281 4.080 -1.799
CH2FCl fluorochloromethane 2.712 4.509 -1.798
SiF4 Silicon tetrafluoride 1.523 3.319 -1.796
CH3OCHO methyl formate 3.271 5.050 -1.780
SF6 Sulfur Hexafluoride 2.712 4.490 -1.778
C3H7OH 1-Propanol 4.908 6.670 -1.761
C3H5Cl 1-Propene, 3-chloro- 5.651 7.400 -1.750
Cl Chlorine atom 0.435 2.180 -1.745
Cl2 Chlorine diatomic 2.876 4.610 -1.734
Cl2 Chlorine diatomic 2.876 4.610 -1.734
CH2CHCH3 Propene 4.267 5.990 -1.723
CH3CF3 Ethane, 1,1,1-trifluoro- 2.678 4.400 -1.722
N(CH3)3 Trimethylamine 5.359 7.076 -1.717
PF5 Phosphorus pentafluoride 1.940 3.650 -1.710
H2S Hydrogen sulfide 1.924 3.631 -1.706
H2S Hydrogen sulfide 1.924 3.631 -1.706
CH3OCH3 Dimethyl ether 3.472 5.160 -1.688
N2H4 Hydrazine 1.801 3.460 -1.659
CH3Cl Methyl chloride 2.765 4.416 -1.651
C2H2 Acetylene 1.847 3.487 -1.640
CH3CH2OH Ethanol 3.480 5.112 -1.632
SiH4 Silane 3.161 4.777 -1.617
SiH4 Silane 3.161 4.777 -1.617
HCl Hydrogen chloride 0.932 2.515 -1.582
HCl Hydrogen chloride 0.932 2.515 -1.582
CF4 Carbon tetrafluoride 1.243 2.824 -1.581
CH3NO2 Methane, nitro- 3.219 4.800 -1.581
C3H6 Cyclopropane 4.063 5.640 -1.577
CH3NHCH3 Dimethylamine 3.916 5.447 -1.531
C3H2N2 Malononitrile 4.268 5.790 -1.522
CH2CCH2 allene 4.170 5.690 -1.520
HCOOH Formic acid 1.847 3.319 -1.473
C2H4 Ethylene 2.718 4.188 -1.470
C2H4 Ethylene 2.718 4.188 -1.470
CHF3 Methane, trifluoro- 1.341 2.801 -1.459
Ar Argon atom 0.210 1.664 -1.454
C5H8 Spiropentane 6.635 8.049 -1.414
C5H12 Butane, 2-methyl- 7.390 8.770 -1.380
C2H4O Ethylene oxide 3.052 4.431 -1.379
BF3 Borane, trifluoro- 1.061 2.420 -1.359
N2O Nitrous oxide 1.657 2.998 -1.340
N2O Nitrous oxide 1.657 2.998 -1.340
C3H8 Propane 4.588 5.921 -1.334
CH3CN Acetonitrile 2.950 4.280 -1.329
CH3NH2 methyl amine 2.426 3.754 -1.327
CH3NH2 methyl amine 2.426 3.754 -1.327
CH2F2 Methane, difluoro- 1.468 2.761 -1.293
PH3 Phosphine 2.946 4.237 -1.291
PH3 Phosphine 2.946 4.237 -1.291
NO2 Nitrogen dioxide 1.620 2.910 -1.290
NO2 Nitrogen dioxide 1.620 2.910 -1.290
NF3 Nitrogen trifluoride 1.566 2.810 -1.244
CH3CHO Acetaldehyde 3.051 4.278 -1.227
NH3 Ammonia 0.903 2.103 -1.200
NH3 Ammonia 0.903 2.103 -1.200
SO2 Sulfur dioxide 2.684 3.882 -1.199
CH3OH Methyl alcohol 2.013 3.210 -1.197
CH3OH Methyl alcohol 2.013 3.210 -1.197
H2CO Formaldehyde 1.608 2.770 -1.161
H2CO Formaldehyde 1.608 2.770 -1.161
HCN Hydrogen cyanide 1.472 2.593 -1.121
HCN Hydrogen cyanide 1.472 2.593 -1.121
O3 Ozone 1.960 3.079 -1.119
C2H6 Ethane 3.111 4.226 -1.115
CO2 Carbon dioxide 1.405 2.507 -1.103
CO2 Carbon dioxide 1.405 2.507 -1.103
C10H8 Azulene 14.454 15.520 -1.066
C2H6 Ethane 3.161 4.226 -1.065
FCN Cyanogen fluoride 1.543 2.550 -1.007
CO Carbon monoxide 1.002 1.953 -0.951
H2O Water 0.554 1.501 -0.947
CH3F Methyl fluoride 1.600 2.540 -0.940
CH3F Methyl fluoride 1.600 2.540 -0.940
O2 Oxygen diatomic 0.757 1.562 -0.805
NO Nitric oxide 0.924 1.698 -0.774
NO Nitric oxide 0.924 1.698 -0.774
CO Carbon monoxide 1.194 1.953 -0.759
CO Carbon monoxide 1.194 1.953 -0.759
CH4 Methane 1.697 2.448 -0.751
CH4 Methane 1.697 2.448 -0.751
N2 Nitrogen diatomic 0.998 1.710 -0.712
N2 Nitrogen diatomic 0.998 1.710 -0.712
N2 Nitrogen diatomic 0.998 1.710 -0.712
C Carbon atom 1.056 1.760 -0.704
B Boron atom 2.351 3.030 -0.679
O2 Oxygen diatomic 0.931 1.562 -0.630
O2 Oxygen diatomic 0.931 1.562 -0.630
O Oxygen atom 0.192 0.802 -0.610
F2 Fluorine diatomic 0.558 1.160 -0.602
F2 Fluorine diatomic 0.558 1.160 -0.602
HF Hydrogen fluoride 0.233 0.800 -0.567
HF Hydrogen fluoride 0.233 0.800 -0.567
N Nitrogen atom 0.540 1.100 -0.560
F Fluorine atom 0.067 0.557 -0.490
F Fluorine atom 0.067 0.557 -0.490
Ne Neon atom 0.018 0.381 -0.363
Be Beryllium atom 6.088 5.600 0.488
Be Beryllium atom 6.088 5.600 0.488
Li Lithium atom 26.868 24.330 2.538
Na Sodium atom 28.979 24.110 4.869
MgO magnesium oxide 14.876 1.750 13.126
CaO Calcium monoxide 37.032 2.841 34.191