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Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B3LYP/6-31G**

species name calculated experimental difference
HCCCl Chloroacetylene 3.726    
NaLi lithium sodium 30.862 39.999 -9.137
Li Lithium atom 19.393 24.330 -4.937
CH3CHClCH2CH3 Butane, 2-chloro- 7.957 12.499 -4.543
C16H10 Pyrene 25.405 29.720 -4.315
C14H10 Anthracene 23.022 26.700 -3.678
TiCl4 Titanium tetrachloride 11.554 15.001 -3.447
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.005 11.301 -3.296
PBr3 Phosphorus tribromide 11.211 14.380 -3.169
CSe2 Carbon diselenide 8.292 11.269 -2.977
(CH3)3CC(CH3)3 tetramethylbutane 12.673 15.610 -2.937
PCl3 Phosphorus trichloride 7.747 10.634 -2.887
CHBr3 bromoform 8.992 11.840 -2.848
C5H12O 1-Pentanol 8.770 11.581 -2.811
SiCl4 Silane, tetrachloro- 8.463 11.269 -2.807
BCl3 Borane, trichloro- 5.969 8.700 -2.731
GeCl4 Germanium Tetrachloride 9.764 12.490 -2.726
CH2CHCHCH2 1,3-Butadiene 6.159 8.881 -2.721
CH2ClCHCl2 1,1,2-trichloroethane 7.551 10.260 -2.709
AsCl3 Arsenous trichloride 8.682 11.370 -2.688
C10H8 naphthalene 14.755 17.400 -2.645
CCl3CHO trichloroacetaldehyde 7.920 10.500 -2.580
Na Sodium atom 21.569 24.110 -2.541
CCl4 Carbon tetrachloride 7.473 10.002 -2.529
CS2 Carbon disulfide 6.224 8.749 -2.525
C9H20 Nonane 14.848 17.370 -2.522
CH3CCl3 Ethane, 1,1,1-trichloro- 7.637 10.120 -2.482
C6H5OCH3 Anisole 10.719 13.100 -2.380
C6H15N triethylamine 11.000 13.380 -2.380
C5H11Cl Pentane, 1-chloro- 9.667 12.000 -2.333
C6H5CHCH2 Styrene 12.115 14.409 -2.294
CH2CHCHCH2 1,3-Butadiene 6.609 8.881 -2.272
CH2Cl2 Methylene chloride 4.402 6.659 -2.258
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.170 8.401 -2.231
CHClCCl2 Trichloroethylene 7.527 9.751 -2.224
CHCl3 Chloroform 5.912 8.129 -2.217
CFCl3 Trichloromonofluoromethane 6.066 8.249 -2.183
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.851 8.030 -2.179
C6H4Cl2 1,3-dichlorobenzene 11.612 13.729 -2.117
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.049 8.150 -2.101
C5H12 Propane, 2,2-dimethyl- 8.144 10.240 -2.096
C8H18 Octane 13.188 15.239 -2.052
CHFCl2 fluorodichloromethane 4.572 6.611 -2.039
C6H5OH phenol 8.877 10.909 -2.033
CH3CHCl2 Ethane, 1,1-dichloro- 6.129 8.161 -2.032
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.970 8.000 -2.030
C6H5Cl chlorobenzene 9.834 11.861 -2.026
Si2H6 disilane 7.384 9.410 -2.025
C6H5NH2 aniline 9.578 11.581 -2.003
C6H5F Fluorobenzene 8.228 10.200 -1.972
C6H12 hex-1-ene 9.682 11.650 -1.968
C5H5N Pyridine 7.538 9.493 -1.955
CCl2O Phosgene 4.848 6.790 -1.942
CH2CCl2 Ethene, 1,1-dichloro- 5.895 7.830 -1.935
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.978 9.879 -1.902
C6H10 1-Hexyne 9.006 10.900 -1.894
Cl2 Chlorine diatomic 2.731 4.610 -1.879
Cl2 Chlorine diatomic 2.732 4.610 -1.878
CH3CH2Cl Ethyl chloride 4.715 6.590 -1.875
C6H5CH3 toluene 10.000 11.861 -1.861
C6H4O2 parabenzoquinone 9.370 11.229 -1.859
C2H6O2S Dimethyl sulfone 6.545 8.401 -1.856
CH3SCH3 Dimethyl sulfide 5.704 7.550 -1.846
C7H16 heptane 11.533 13.371 -1.837
C4H5N Pyrrole 6.106 7.940 -1.833
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.172 8.000 -1.829
C6H6 Benzene 8.151 9.959 -1.809
C6H10O cyclohexanone 9.258 11.061 -1.803
C2H4S Thiirane 5.121 6.910 -1.789
C3H7OC3H7 di-n-propyl ether 10.437 12.219 -1.783
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.734 6.499 -1.766
C5H12O Propane, 1-ethoxy- 8.915 10.680 -1.765
CH3CH2SH ethanethiol 5.615 7.380 -1.764
C5H10 2-Pentene, (E)- 8.090 9.839 -1.749
C6H14 Hexane 9.890 11.630 -1.740
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.765 6.499 -1.735
CH3CH2SH ethanethiol 5.651 7.380 -1.728
CF2Cl2 difluorodichloromethane 4.643 6.370 -1.727
H2Se Hydrogen selenide 3.047 4.770 -1.723
CH2CHCH2CH2CH3 1-pentene 7.933 9.650 -1.717
BrCN Cyanogen bromide 4.111 5.824 -1.712
C2H8N2 Ethylenediamine 5.489 7.200 -1.712
C12H10 biphenyl 17.943 19.640 -1.697
Br2 Bromine diatomic 4.736 6.431 -1.695
C4H4O Furan 5.536 7.230 -1.694
CH3CH(NH2)CH3 2-Propanamine 6.077 7.769 -1.692
C3H7OC3H7 di-n-propyl ether 10.541 12.219 -1.678
CH2ClCH2OH 2-Chloroethanol 5.205 6.880 -1.676
C5H10O 2-Pentanone 8.256 9.930 -1.674
C3H8O2 Methane, dimethoxy- 6.037 7.700 -1.662
C5H11N Piperidine 8.664 10.320 -1.656
C4H10O Methyl propyl ether 7.226 8.860 -1.634
NH2CH2CH2CH3 1-Propanamine 6.068 7.700 -1.632
CH3Br methyl bromide 3.978 5.610 -1.632
C5H8O Cyclopentanone 7.623 9.250 -1.626
C5H12 Pentane 8.257 9.879 -1.622
CH2CHCH2CH2CH3 1-pentene 8.029 9.650 -1.621
C5H11N Piperidine 8.719 10.320 -1.600
CH3SOCH3 Dimethyl sulfoxide 6.372 7.969 -1.597
C5H10 Cyclopentane 7.582 9.170 -1.587
CH3COCH2CH3 2-Butanone 6.637 8.190 -1.553
C4H4S Thiophene 7.461 9.010 -1.549
CH3CCH propyne 4.026 5.550 -1.524
C4H6O2 2,3-Butanedione 6.687 8.201 -1.514
CHOCHCHCH3 2-Butenal 6.989 8.500 -1.511
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.382 7.880 -1.498
C4H2 Diacetylene 5.313 6.811 -1.497
C4H2 Diacetylene 5.313 6.811 -1.497
CHOCH2CH2CH3 Butanal 6.697 8.180 -1.482
C3H8O2 Methane, dimethoxy- 6.217 7.700 -1.482
CH3CCCH3 2-Butyne 6.011 7.480 -1.469
C3H7NO dimethylformamide 6.341 7.809 -1.469
C3H7NO dimethylformamide 6.341 7.809 -1.469
C4H10O 2-Butanol, (.+/-.)- 7.102 8.570 -1.468
CH2CHCH2CH3 1-Butene 6.377 7.830 -1.453
C4H4O2 2-Oxetanone, 4-methylene- 6.548 8.000 -1.452
CH3CH2COOH Propanoic Acid 5.509 6.960 -1.451
CF3Br Bromotrifluoromethane 4.216 5.650 -1.434
PF3 Phosphorus trifluoride 2.984 4.414 -1.430
H2S Hydrogen sulfide 2.201 3.631 -1.429
H2S Hydrogen sulfide 2.201 3.631 -1.429
C4H10O Ethoxy ethane 7.301 8.730 -1.428
CH3CH2CH2CH3 Butane 6.593 8.020 -1.426
OCS Carbonyl sulfide 3.665 5.090 -1.425
C3H8O3 1,2,3-Propanetriol 6.435 7.860 -1.425
C4H10O 1-Butanol 7.149 8.570 -1.421
C6H5CN phenyl cyanide 10.561 11.981 -1.420
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.632 8.049 -1.417
C2H5SC2H5 Diethyl sulfide 9.138 10.549 -1.411
HBr hydrogen bromide 2.206 3.616 -1.410
CH3CH(CH3)CH3 Isobutane 6.609 8.009 -1.400
CH3CH(CH3)CH3 Isobutane 6.609 8.009 -1.400
SiH4 Silane 3.378 4.777 -1.399
SiH4 Silane 3.378 4.777 -1.399
C5H9N Propanenitrile, 2,2-dimethyl- 8.194 9.591 -1.396
CH3Cl Methyl chloride 3.021 4.416 -1.394
C4H8O2 Ethyl acetate 7.235 8.620 -1.384
CF3Cl Methane, chlorotrifluoro- 3.268 4.650 -1.382
CH3CH2CH2CH3 Butane 6.644 8.020 -1.376
CH3CH2NH2 Ethylamine 4.494 5.870 -1.375
CH2CHCHO Acrolein 5.016 6.379 -1.363
Cl Chlorine atom 0.834 2.180 -1.346
CH2FCl fluorochloromethane 3.165 4.509 -1.345
CH2CO Ketene 3.056 4.400 -1.344
CH3CHCHCH3 2-Butene, (E)- 6.539 7.880 -1.341
C3H7ONO Propyl nitrite 7.167 8.500 -1.333
C4H8O Furan, tetrahydro- 6.550 7.880 -1.331
C2H2 Acetylene 2.181 3.487 -1.306
C4H8O2 1,4-Dioxane 7.125 8.430 -1.306
C2H6O2 1,2-Ethanediol 4.426 5.710 -1.284
C4H5N (E)-2-Butenenitrile 6.924 8.201 -1.277
CH2CHCH3 Propene 4.724 5.990 -1.266
CH3CH2CHO Propanal 5.094 6.350 -1.256
C3H7ONO Propyl nitrite 7.249 8.500 -1.251
HCl Hydrogen chloride 1.280 2.515 -1.235
HCl Hydrogen chloride 1.280 2.515 -1.235
CH3COOCH3 methyl acetate 5.576 6.811 -1.234
C3H5Cl 1-Propene, 3-chloro- 6.179 7.400 -1.221
CH3CONH2 Acetamide 4.476 5.670 -1.193
C3H6 Cyclopropane 4.447 5.640 -1.193
C2H4 Ethylene 2.997 4.188 -1.191
C2H4 Ethylene 2.997 4.188 -1.191
CHF2Cl difluorochloromethane 3.249 4.440 -1.190
CH3COOH Acetic acid 3.962 5.149 -1.188
CH3COCH3 Acetone 5.084 6.270 -1.186
SeF6 Selenium hexafluoride 4.153 5.320 -1.167
N2H4 Hydrazine 2.302 3.460 -1.159
C2N2 Cyanogen 3.859 5.015 -1.155
C2N2 Cyanogen 3.859 5.015 -1.155
CH3OCH3 Dimethyl ether 4.010 5.160 -1.150
PH3 Phosphine 3.091 4.237 -1.145
PH3 Phosphine 3.091 4.237 -1.145
CH3CHOHCH3 Isopropyl alcohol 5.525 6.670 -1.145
C3H6O3 1,3,5-Trioxane 5.878 7.020 -1.141
CH3CH2OH Ethanol 3.975 5.112 -1.137
O3 Ozone 1.945 3.079 -1.134
C3H7OH 1-Propanol 5.542 6.670 -1.127
CH2CCH2 allene 4.573 5.690 -1.117
HCOOC2H5 Ethyl formate 5.769 6.880 -1.111
CHONH2 formamide 2.981 4.080 -1.099
CHONH2 formamide 2.981 4.080 -1.098
CH3NO2 Methane, nitro- 3.725 4.800 -1.074
Ar Argon atom 0.607 1.664 -1.057
CH3OCHO methyl formate 3.996 5.050 -1.054
B Boron atom 1.982 3.030 -1.048
SO2 Sulfur dioxide 2.872 3.882 -1.010
C2H4O Ethylene oxide 3.425 4.431 -1.006
CH3CF3 Ethane, 1,1,1-trifluoro- 3.464 4.400 -0.936
NO2 Nitrogen dioxide 1.982 2.910 -0.928
NO2 Nitrogen dioxide 1.982 2.910 -0.928
SF6 Sulfur Hexafluoride 3.574 4.490 -0.916
CH3NHCH3 Dimethylamine 4.532 5.447 -0.916
N(CH3)3 Trimethylamine 6.162 7.076 -0.914
HCOOH Formic acid 2.437 3.319 -0.882
N2O Nitrous oxide 2.116 2.998 -0.881
N2O Nitrous oxide 2.116 2.998 -0.881
C3H8 Propane 5.046 5.921 -0.876
CH3NH2 methyl amine 2.881 3.754 -0.873
CH3NH2 methyl amine 2.881 3.754 -0.873
CH3CN Acetonitrile 3.438 4.280 -0.842
HCN Hydrogen cyanide 1.755 2.593 -0.838
HCN Hydrogen cyanide 1.755 2.593 -0.838
CH3OH Methyl alcohol 2.374 3.210 -0.836
CH3OH Methyl alcohol 2.374 3.210 -0.836
NH3 Ammonia 1.271 2.103 -0.832
NH3 Ammonia 1.271 2.103 -0.832
GeF4 Germanium tetrafluoride 3.218 4.050 -0.832
C2H6 Ethane 3.395 4.226 -0.832
NF3 Nitrogen trifluoride 1.992 2.810 -0.817
CF4 Carbon tetrafluoride 2.014 2.824 -0.810
H2CO Formaldehyde 1.964 2.770 -0.806
H2CO Formaldehyde 1.964 2.770 -0.805
SiF4 Silicon tetrafluoride 2.517 3.319 -0.802
CHF3 Methane, trifluoro- 1.998 2.801 -0.802
C Carbon atom 0.972 1.760 -0.788
CH2F2 Methane, difluoro- 1.973 2.761 -0.787
C2H6 Ethane 3.464 4.226 -0.762
BF3 Borane, trifluoro- 1.687 2.420 -0.732
C3H2N2 Malononitrile 5.059 5.790 -0.730
C5H8 Spiropentane 7.331 8.049 -0.718
CH3CHO Acetaldehyde 3.566 4.278 -0.712
H2O Water 0.793 1.501 -0.708
PF5 Phosphorus pentafluoride 2.972 3.650 -0.677
CO2 Carbon dioxide 1.850 2.507 -0.657
CO2 Carbon dioxide 1.850 2.507 -0.657
H Hydrogen atom 0.039 0.667 -0.628
H Hydrogen atom 0.039 0.667 -0.628
CH3F Methyl fluoride 1.936 2.540 -0.604
CH3F Methyl fluoride 1.937 2.540 -0.603
O2 Oxygen diatomic 0.967 1.562 -0.595
C5H12 Butane, 2-methyl- 8.177 8.770 -0.593
FCN Cyanogen fluoride 1.961 2.550 -0.589
NO Nitric oxide 1.126 1.698 -0.573
NO Nitric oxide 1.126 1.698 -0.573
CH4 Methane 1.880 2.448 -0.568
CH4 Methane 1.880 2.448 -0.568
CO Carbon monoxide 1.411 1.953 -0.542
CO Carbon monoxide 1.411 1.953 -0.542
O2 Oxygen diatomic 1.031 1.562 -0.531
O2 Oxygen diatomic 1.031 1.562 -0.531
N Nitrogen atom 0.582 1.100 -0.518
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.265 1.710 -0.445
N2 Nitrogen diatomic 1.265 1.710 -0.445
N2 Nitrogen diatomic 1.265 1.710 -0.445
HD Deuterium hydride 0.372 0.791 -0.419
H2 Hydrogen diatomic 0.372 0.787 -0.416
H2 Hydrogen diatomic 0.372 0.787 -0.416
D2 Deuterium diatomic 0.372 0.783 -0.411
F2 Fluorine diatomic 0.782 1.160 -0.378
F2 Fluorine diatomic 0.782 1.160 -0.378
HF Hydrogen fluoride 0.429 0.800 -0.371
HF Hydrogen fluoride 0.429 0.800 -0.371
CO Carbon monoxide 1.642 1.953 -0.311
F Fluorine atom 0.247 0.557 -0.310
F Fluorine atom 0.247 0.557 -0.310
Be Beryllium atom 5.313 5.600 -0.287
Be Beryllium atom 5.313 5.600 -0.287
Ne Neon atom 0.182 0.381 -0.199
Ne Neon atom 0.182 0.381 -0.199
H2+ Hydrogen cation 0.314 0.469 -0.155
H2+ Hydrogen cation 0.314 0.469 -0.155
He Helium atom 0.057 0.208 -0.151
C10H8 Azulene 16.175 15.520 0.655
MgO magnesium oxide 7.031 1.750 5.281
CaO Calcium monoxide 12.034 2.841 9.193