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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 3.238    
C16H10 Pyrene 21.810 29.720 -7.910
C14H10 Anthracene 19.654 26.700 -7.046
CH3CHClCH2CH3 Butane, 2-chloro- 7.219 12.499 -5.281
TiCl4 Titanium tetrachloride 9.789 15.001 -5.212
PBr3 Phosphorus tribromide 9.558 14.380 -4.822
C10H8 naphthalene 12.725 17.400 -4.675
C12H10 biphenyl 15.244 19.640 -4.396
(CH3)3CC(CH3)3 tetramethylbutane 11.386 15.610 -4.224
GeCl4 Germanium Tetrachloride 8.357 12.490 -4.133
SiCl4 Silane, tetrachloro- 7.174 11.269 -4.095
C6H5CHCH2 Styrene 10.408 14.409 -4.002
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.307 11.301 -3.994
CHBr3 bromoform 7.852 11.840 -3.988
C9H20 Nonane 13.431 17.370 -3.939
C6H5OCH3 Anisole 9.186 13.100 -3.914
PCl3 Phosphorus trichloride 6.743 10.634 -3.891
C5H12O 1-Pentanol 7.824 11.581 -3.757
C6H15N triethylamine 9.715 13.380 -3.665
AsCl3 Arsenous trichloride 7.778 11.370 -3.592
CCl3CHO trichloroacetaldehyde 6.926 10.500 -3.575
C6H4Cl2 1,3-dichlorobenzene 10.159 13.729 -3.571
C6H5NH2 aniline 8.106 11.581 -3.475
BCl3 Borane, trichloro- 5.292 8.700 -3.408
CH2CHCHCH2 1,3-Butadiene 5.476 8.881 -3.405
CH2ClCHCl2 1,1,2-trichloroethane 6.886 10.260 -3.375
C6H5OH phenol 7.543 10.909 -3.366
C8H18 Octane 11.936 15.239 -3.303
C6H5Cl chlorobenzene 8.608 11.861 -3.253
C5H11Cl Pentane, 1-chloro- 8.799 12.000 -3.201
CCl4 Carbon tetrachloride 6.815 10.002 -3.188
C6H5F Fluorobenzene 7.023 10.200 -3.177
CH3CCl3 Ethane, 1,1,1-trichloro- 6.947 10.120 -3.172
CSe2 Carbon diselenide 8.099 11.269 -3.170
C2H6O2S Dimethyl sulfone 5.276 8.401 -3.124
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.305 8.401 -3.096
C6H4O2 parabenzoquinone 8.193 11.229 -3.036
C5H5N Pyridine 6.500 9.493 -2.993
C6H5CN phenyl cyanide 9.001 11.981 -2.979
CHClCCl2 Trichloroethylene 6.804 9.751 -2.946
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 5.369 8.249 -2.881
C6H6 Benzene 7.117 9.959 -2.842
Si2H6 disilane 6.599 9.410 -2.811
C3H7OC3H7 di-n-propyl ether 9.430 12.219 -2.790
C6H10O cyclohexanone 8.280 11.061 -2.781
CS2 Carbon disulfide 6.001 8.749 -2.748
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.299 8.030 -2.731
C5H12O Propane, 1-ethoxy- 7.952 10.680 -2.728
C4H5N Pyrrole 5.216 7.940 -2.723
CHCl3 Chloroform 5.410 8.129 -2.720
C5H10O 3-Pentanone 7.225 9.930 -2.705
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.480 8.150 -2.670
C6H14 Hexane 8.964 11.630 -2.666
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.214 9.879 -2.665
C2H8N2 Ethylenediamine 4.559 7.200 -2.642
C5H10O 2-Pentanone 7.298 9.930 -2.632
SeF6 Selenium hexafluoride 2.708 5.320 -2.612
CCl2O Phosgene 4.187 6.790 -2.603
CHFCl2 fluorodichloromethane 4.014 6.611 -2.597
C5H11N Piperidine 7.723 10.320 -2.597
CH2Cl2 Methylene chloride 4.071 6.659 -2.588
C3H8O2 Methane, dimethoxy- 5.120 7.700 -2.579
C5H10 2-Pentene, (E)- 7.274 9.839 -2.566
CH3CHCl2 Ethane, 1,1-dichloro- 5.602 8.161 -2.559
C5H11N Piperidine 7.786 10.320 -2.533
C3H7NO dimethylformamide 5.277 7.809 -2.532
C3H7NO dimethylformamide 5.277 7.809 -2.532
C4H4O Furan 4.716 7.230 -2.514
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.489 8.000 -2.511
C4H6O2 2,3-Butanedione 5.702 8.201 -2.498
CH2CCl2 Ethene, 1,1-dichloro- 5.343 7.830 -2.487
CH2CHCH2CH2CH3 1-pentene 7.166 9.650 -2.484
NaLi lithium sodium 37.527 39.999 -2.472
C3H8O3 1,2,3-Propanetriol 5.390 7.860 -2.470
CF2Cl2 difluorodichloromethane 3.901 6.370 -2.469
C4H10O Methyl propyl ether 6.395 8.860 -2.465
CHOCHCHCH3 2-Butenal 6.038 8.500 -2.462
CH3CH(NH2)CH3 2-Propanamine 5.326 7.769 -2.444
C5H8O Cyclopentanone 6.814 9.250 -2.436
C4H4S Thiophene 6.584 9.010 -2.425
C4H8O2 Ethyl acetate 6.206 8.620 -2.414
CF3Br Bromotrifluoromethane 3.237 5.650 -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
SF6 Sulfur Hexafluoride 2.106 4.490 -2.384
CH3SCH3 Dimethyl sulfide 5.170 7.550 -2.380
C3H8O2 Methane, dimethoxy- 5.329 7.700 -2.371
CH3COCH2CH3 2-Butanone 5.820 8.190 -2.370
C5H9N Propanenitrile, 2,2-dimethyl- 7.244 9.591 -2.347
BrCN Cyanogen bromide 3.481 5.824 -2.343
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.663 8.000 -2.337
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
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.188 6.499 -2.311
CH3CCCH3 2-Butyne 5.170 7.480 -2.311
C4H10O 2-Butanol, (.+/-.)- 6.259 8.570 -2.310
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.207 6.499 -2.292
C2H5SC2H5 Diethyl sulfide 8.266 10.549 -2.283
PF3 Phosphorus trifluoride 2.136 4.414 -2.279
CH3CH2SH ethanethiol 5.103 7.380 -2.277
CH3CH2SH ethanethiol 5.105 7.380 -2.275
CH3CH2Cl Ethyl chloride 4.335 6.590 -2.254
C4H10O Ethoxy ethane 6.484 8.730 -2.245
C4H8O2 1,4-Dioxane 6.201 8.430 -2.230
CH2ClCH2OH 2-Chloroethanol 4.657 6.880 -2.223
C5H10 Cyclopentane 6.947 9.170 -2.223
C4H5N (E)-2-Butenenitrile 5.990 8.201 -2.211
C4H10O 1-Butanol 6.361 8.570 -2.208
Br2 Bromine diatomic 4.229 6.431 -2.203
CH3CH(CH3)CN Propanenitrile, 2-methyl- 5.852 8.049 -2.198
C3H7ONO Propyl nitrite 6.328 8.500 -2.172
CF3Cl Methane, chlorotrifluoro- 2.494 4.650 -2.156
C2H4S Thiirane 4.754 6.910 -2.155
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
CH3I methyl iodide 5.250 7.325 -2.074
CH2CHCH2CH3 1-Butene 5.771 7.830 -2.060
GeF4 Germanium tetrafluoride 2.010 4.050 -2.040
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
CH3Br methyl bromide 3.584 5.610 -2.026
CH3CONH2 Acetamide 3.647 5.670 -2.023
HI Hydrogen iodide 3.434 5.453 -2.019
CH3CHCHCH3 2-Butene, (E)- 5.877 7.880 -2.003
CH3CH2CH2CH3 Butane 6.033 8.020 -1.987
HCOOC2H5 Ethyl formate 4.903 6.880 -1.977
CH3CH2NH2 Ethylamine 3.896 5.870 -1.973
Cl2 Chlorine diatomic 2.650 4.610 -1.960
Cl2 Chlorine diatomic 2.650 4.610 -1.960
H2Se Hydrogen selenide 2.811 4.770 -1.959
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
PF5 Phosphorus pentafluoride 1.759 3.650 -1.891
CH3COCH3 Acetone 4.430 6.270 -1.839
OCS Carbonyl sulfide 3.252 5.090 -1.838
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
CHF2Cl difluorochloromethane 2.631 4.440 -1.809
SiF4 Silicon tetrafluoride 1.512 3.319 -1.807
CH2CO Ketene 2.597 4.400 -1.802
CHONH2 formamide 2.281 4.080 -1.799
CHONH2 formamide 2.281 4.080 -1.799
SiH4 Silane 2.988 4.777 -1.790
SiH4 Silane 2.988 4.777 -1.790
C3H5Cl 1-Propene, 3-chloro- 5.620 7.400 -1.780
CH3OCHO methyl formate 3.270 5.050 -1.780
C3H7OH 1-Propanol 4.908 6.670 -1.761
CH2FCl fluorochloromethane 2.750 4.509 -1.759
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
HBr hydrogen bromide 1.908 3.616 -1.708
CH3OCH3 Dimethyl ether 3.472 5.160 -1.688
N2H4 Hydrazine 1.801 3.460 -1.659
C2H2 Acetylene 1.847 3.487 -1.640
H2S Hydrogen sulfide 1.998 3.631 -1.633
H2S Hydrogen sulfide 1.998 3.631 -1.633
CH3CH2OH Ethanol 3.480 5.112 -1.632
SO2 Sulfur dioxide 2.251 3.882 -1.632
CH3Cl Methyl chloride 2.824 4.416 -1.592
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 -1.532
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
C5H8 Spiropentane 6.635 8.049 -1.414
Cl Chlorine atom 0.770 2.180 -1.410
C5H12 Butane, 2-methyl- 7.390 8.770 -1.380
C2H4O Ethylene oxide 3.052 4.431 -1.379
PH3 Phosphine 2.864 4.237 -1.372
PH3 Phosphine 2.864 4.237 -1.372
BF3 Borane, trifluoro- 1.061 2.420 -1.359
HCl Hydrogen chloride 1.172 2.515 -1.343
HCl Hydrogen chloride 1.172 2.515 -1.343
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
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
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
Ar Argon atom 0.569 1.664 -1.095
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
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 28.955 24.110 4.846
MgO magnesium oxide 11.748 1.750 9.998
CaO Calcium monoxide 29.464 2.841 26.623