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Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B3PW91/6-311G*

species name calculated experimental difference
C4H8O2 Butanoic acid 7.461    
NaLi lithium sodium 34.335 39.999 -5.665
NaLi lithium sodium 34.335 39.999 -5.665
C60 Buckminsterfullerene 73.456 79.000 -5.544
ClF3 Chlorine trifluoride 2.987 7.483 -4.496
SiH3Cl chlorosilane 4.865 9.113 -4.249
ClF3 Chlorine trifluoride 3.559 7.483 -3.925
TiCl4 Titanium tetrachloride 11.303 15.001 -3.698
C6H5Br bromobenzene 11.250 14.700 -3.450
PBr3 Phosphorus tribromide 10.966 14.380 -3.414
CH2ClCH2CH3 Propane, 1-chloro- 6.607 10.000 -3.393
CH2ClCH2CH3 Propane, 1-chloro- 6.667 10.000 -3.333
C16H10 Pyrene 26.484 29.720 -3.236
CHBr3 bromoform 8.629 11.840 -3.211
C14H10 Anthracene 24.045 26.700 -2.655
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.244 17.886 -2.642
CH2Br2 dibromomethane 6.108 8.680 -2.572
CH2Br2 dibromomethane 6.108 8.680 -2.572
AsCl3 Arsenous trichloride 8.838 11.370 -2.532
CS2 Carbon disulfide 6.222 8.749 -2.526
CSe2 Carbon diselenide 8.768 11.269 -2.501
CH2ClCHCl2 1,1,2-trichloroethane 7.819 10.260 -2.441
Cl2CS Thiophosgene 7.197 9.573 -2.376
GeCl4 Germanium Tetrachloride 10.146 12.490 -2.345
CCl3CHO trichloroacetaldehyde 8.164 10.500 -2.337
BCl3 Borane, trichloro- 6.364 8.700 -2.336
CH2CHCHCH2 1,3-Butadiene 6.574 8.881 -2.307
BBr3 Boron tribromide 9.051 11.351 -2.300
HI Hydrogen iodide 3.210 5.453 -2.244
HI Hydrogen iodide 3.210 5.453 -2.244
CH2Cl2 Methylene chloride 4.454 6.659 -2.205
Li Lithium atom 22.133 24.330 -2.197
Li Lithium atom 22.133 24.330 -2.197
Br2 Bromine diatomic 4.236 6.431 -2.195
Br2 Bromine diatomic 4.236 6.431 -2.195
C2H3Br vinyl bromide 5.432 7.590 -2.158
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.273 8.401 -2.128
HCCCl Chloroacetylene 3.943 6.070 -2.126
(CH3)3CC(CH3)3 tetramethylbutane 13.500 15.610 -2.110
CH3I methyl iodide 5.215 7.325 -2.110
CH3I methyl iodide 5.215 7.325 -2.110
CHFCl2 fluorodichloromethane 4.557 6.611 -2.053
Cl2 Chlorine diatomic 2.603 4.610 -2.007
CH3CHBrCH3 i-propyl bromide 7.601 9.600 -1.999
P Phosphorus atom 1.735 3.630 -1.895
C10H8 naphthalene 15.505 17.400 -1.895
C6H5OCH3 Anisole 11.233 13.100 -1.866
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.171 8.000 -1.829
C6H5CHO benzaldehyde 10.980 12.800 -1.820
BrCN Cyanogen bromide 4.016 5.824 -1.807
BrCN Cyanogen bromide 4.016 5.824 -1.807
CF2Cl2 difluorodichloromethane 4.563 6.370 -1.807
CH3Br methyl bromide 3.805 5.610 -1.805
CH3Br methyl bromide 3.805 5.610 -1.805
N2O4 Dinitrogen tetroxide 4.757 6.495 -1.738
C9H20 Nonane 15.638 17.370 -1.732
C10H22 Decane 17.383 19.100 -1.716
CF3Br Bromotrifluoromethane 3.947 5.650 -1.704
CF3Br Bromotrifluoromethane 3.947 5.650 -1.704
HBr hydrogen bromide 1.940 3.616 -1.675
HBr hydrogen bromide 1.940 3.616 -1.675
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.837 6.499 -1.662
C6H15N triethylamine 11.718 13.380 -1.661
CH3SCH3 Dimethyl sulfide 5.901 7.550 -1.649
C2H4S Thiirane 5.269 6.910 -1.641
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.869 6.499 -1.630
C6H5CHCH2 Styrene 12.783 14.409 -1.626
C2H6O2S Dimethyl sulfone 6.786 8.401 -1.614
C6H5OH phenol 9.325 10.909 -1.584
H2Se Hydrogen selenide 3.197 4.770 -1.573
H2Se Hydrogen selenide 3.197 4.770 -1.573
C6H4Cl2 1,3-dichlorobenzene 12.162 13.729 -1.567
C2H5Br Ethyl bromide 5.729 7.280 -1.551
C2H5Br Ethyl bromide 5.729 7.280 -1.551
CH3CH2CH2Br n-propyl bromide 7.520 9.070 -1.550
C6H5F Fluorobenzene 8.651 10.200 -1.549
CH2ClCH2OH 2-Chloroethanol 5.359 6.880 -1.521
C6H5Cl chlorobenzene 10.348 11.861 -1.513
C3H8O2 Methane, dimethoxy- 6.196 7.700 -1.504
C3F8 perfluoropropane 5.025 6.525 -1.499
CF3Cl Methane, chlorotrifluoro- 3.154 4.650 -1.496
CH3CH2SH ethanethiol 5.885 7.380 -1.495
C6H4O2 parabenzoquinone 9.745 11.229 -1.484
OCS Carbonyl sulfide 3.621 5.090 -1.469
C24H12 Coronene 41.037 42.499 -1.462
Cl Chlorine atom 0.721 2.180 -1.459
Cl Chlorine atom 0.721 2.180 -1.459
C4H5N Pyrrole 6.522 7.940 -1.418
C2H8N2 Ethylenediamine 5.793 7.200 -1.408
C6H12 Cyclohexane 9.594 11.000 -1.406
H2S Hydrogen sulfide 2.228 3.631 -1.402
CH3CH2CH2CN Butanenitrile 6.999 8.400 -1.401
C6H12 hex-1-ene 10.256 11.650 -1.395
CH3CH2SH ethanethiol 5.985 7.380 -1.394
CH2FCl fluorochloromethane 3.127 4.509 -1.383
As4 Arsenic tetramer 15.920 17.293 -1.373
CH3Cl Methyl chloride 3.048 4.416 -1.368
C4H4O Furan 5.871 7.230 -1.359
C6H10O cyclohexanone 9.709 11.061 -1.351
CHCCH2CH3 1-Butyne 6.064 7.410 -1.346
C8H18 Octane 13.900 15.239 -1.339
C5H10O 3-Pentanone 8.608 9.930 -1.322
Si2H6 disilane 8.091 9.410 -1.319
C3H8O2 Methane, dimethoxy- 6.394 7.700 -1.306
C6H5CH3 toluene 10.562 11.861 -1.299
NH2CH2CH2CH3 1-Propanamine 6.419 7.700 -1.281
C4H10O Methyl propyl ether 7.581 8.860 -1.279
CHF2Cl difluorochloromethane 3.171 4.440 -1.268
CH2CHCHO Acrolein 5.121 6.379 -1.258
CH3CCH propyne 4.293 5.550 -1.257
C5H8O Cyclopentanone 7.998 9.250 -1.251
C3H7NO dimethylformamide 6.559 7.809 -1.250
C3H7NO dimethylformamide 6.559 7.809 -1.250
C3H7OC3H7 di-n-propyl ether 10.973 12.219 -1.246
HCl Hydrogen chloride 1.269 2.515 -1.246
HCl Hydrogen chloride 1.269 2.515 -1.246
CH3CH2COOH Propanoic Acid 5.729 6.960 -1.232
C3H4N2 1H-Imidazole 5.864 7.090 -1.226
C4H6O2 2,3-Butanedione 6.977 8.201 -1.223
CH2CHCH2CH2CH3 1-pentene 8.429 9.650 -1.221
CH3COCH2CH3 2-Butanone 6.978 8.190 -1.212
O3 Ozone 1.870 3.079 -1.209
C2F6 hexafluoroethane 3.460 4.668 -1.208
C7H16 heptane 12.167 13.371 -1.203
C5H11N Piperidine 9.124 10.320 -1.196
CF3CHF2 pentafluoroethane 3.445 4.623 -1.178
C5H10 Cyclopentane 8.013 9.170 -1.157
CH2CO Ketene 3.247 4.400 -1.153
SF6 Sulfur Hexafluoride 3.341 4.490 -1.149
SF6 Sulfur Hexafluoride 3.341 4.490 -1.149
C3H7OC3H7 di-n-propyl ether 11.074 12.219 -1.145
Ar Argon atom 0.521 1.664 -1.143
AsH3 Arsine 4.332 5.468 -1.136
AsH3 Arsine 4.332 5.468 -1.136
CH2CHCH2CH2CH3 1-pentene 8.522 9.650 -1.128
C5H11N Piperidine 9.193 10.320 -1.127
CH3SH Methanethiol 4.061 5.186 -1.126
CF3CH2F 1,1,1,2-tetrafluoroethane 3.445 4.549 -1.104
CH2CHCHO Acrolein 5.276 6.379 -1.103
CH2CHCHO Acrolein 5.276 6.379 -1.103
N2H4 Hydrazine 2.360 3.460 -1.100
C3H7ONO Propyl nitrite 7.403 8.500 -1.097
C4H8O2 Ethyl acetate 7.524 8.620 -1.096
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.963 8.049 -1.086
C4H10O 1-Butanol 7.486 8.570 -1.083
C10H16 adamantane 14.854 15.930 -1.076
SeF6 Selenium hexafluoride 4.256 5.320 -1.064
C4H2 Diacetylene 5.757 6.811 -1.053
C4H2 Diacetylene 5.757 6.811 -1.053
HCOOC2H5 Ethyl formate 5.836 6.880 -1.044
CH2CHCH2CH3 1-Butene 6.787 7.830 -1.043
CH2CHCH2CH3 1-Butene 6.787 7.830 -1.043
CH3CH2CH2CH3 Butane 6.985 8.020 -1.035
C3H7ONO Propyl nitrite 7.469 8.500 -1.031
SO2 Sulfur dioxide 2.852 3.882 -1.031
C3H6O3 1,3,5-Trioxane 6.002 7.020 -1.017
CH3NO2 Methane, nitro- 3.784 4.800 -1.016
CH3NO2 Methane, nitro- 3.784 4.800 -1.016
CH3CH2CHO Propanal 5.344 6.350 -1.006
C2N2 Cyanogen 4.013 5.015 -1.001
SiH4 Silane 3.779 4.777 -0.999
CH3CH2CH2CH3 Butane 7.039 8.020 -0.981
CHONH2 formamide 3.100 4.080 -0.980
CHONH2 formamide 3.100 4.080 -0.979
NF3 Nitrogen trifluoride 1.839 2.810 -0.971
C2H4 Ethylene 3.222 4.188 -0.966
C2H5CN ethyl cyanide 5.274 6.240 -0.966
CH3CH(CH3)CH3 Isobutane 7.049 8.009 -0.960
NO2 Nitrogen dioxide 1.952 2.910 -0.958
SO3 Sulfur trioxide 3.340 4.297 -0.957
CH2CHCH3 Propene 5.033 5.990 -0.956
F2SO Thionyl Fluoride 2.980 3.927 -0.947
GeF4 Germanium tetrafluoride 3.105 4.050 -0.945
GeF4 Germanium tetrafluoride 3.107 4.050 -0.943
C3H5Cl 1-Propene, 3-chloro- 6.475 7.400 -0.926
C6H5CN phenyl cyanide 11.065 11.981 -0.915
C2H4O Ethylene oxide 3.522 4.431 -0.909
CH3COCH3 Acetone 5.368 6.270 -0.901
C3F6 hexafluoropropene 4.942 5.838 -0.896
CHF3 Methane, trifluoro- 1.913 2.801 -0.888
C3H7OH 1-Propanol 5.789 6.670 -0.880
N2O Nitrous oxide 2.122 2.998 -0.876
C3H7OH 1-Propanol 5.798 6.670 -0.871
PF5 Phosphorus pentafluoride 2.779 3.650 -0.871
C12H10 biphenyl 18.781 19.640 -0.859
CH2F2 Methane, difluoro- 1.902 2.761 -0.859
HCOOH Formic acid 2.489 3.319 -0.830
PH3 Phosphine 3.418 4.237 -0.818
CH3OH Methyl alcohol 2.411 3.210 -0.799
CH2CCH2 allene 4.893 5.690 -0.797
HCOOH Formic acid 2.533 3.319 -0.787
NH3 Ammonia 1.320 2.103 -0.782
CH3NH2 methyl amine 2.982 3.754 -0.772
CH3NH2 methyl amine 2.982 3.754 -0.772
CH3NH2 methyl amine 2.982 3.754 -0.772
H2CO Formaldehyde 2.004 2.770 -0.766
HCN Hydrogen cyanide 1.879 2.593 -0.714
H2O Water 0.787 1.501 -0.714
H2O Water 0.787 1.501 -0.714
B Boron atom 2.328 3.030 -0.702
CH3CN Acetonitrile 3.592 4.280 -0.687
O2 Oxygen diatomic 0.893 1.562 -0.669
C Carbon atom 1.110 1.760 -0.650
C Carbon atom 1.110 1.760 -0.650
C2H6 Ethane 3.584 4.226 -0.642
CO2 Carbon dioxide 1.865 2.507 -0.642
CH3F Methyl fluoride 1.915 2.540 -0.625
N Nitrogen atom 0.490 1.100 -0.610
O2 Oxygen diatomic 0.973 1.562 -0.589
NO Nitric oxide 1.111 1.698 -0.587
NO Nitric oxide 1.111 1.698 -0.587
C2H6 Ethane 3.655 4.226 -0.571
C3H8 Propane 5.352 5.921 -0.570
C2H5F fluoroethane 3.603 4.164 -0.561
FCN Cyanogen fluoride 2.020 2.550 -0.530
CH3CHO Acetaldehyde 3.752 4.278 -0.526
CH3CHO Acetaldehyde 3.752 4.278 -0.526
C3H2N2 Malononitrile 5.265 5.790 -0.524
B2H6 Diborane 4.599 5.115 -0.516
O Oxygen atom 0.290 0.802 -0.512
F2 Fluorine diatomic 0.652 1.160 -0.508
N Nitrogen atom 0.605 1.100 -0.495
CH4 Methane 1.961 2.448 -0.487
CO Carbon monoxide 1.513 1.953 -0.440
HF Hydrogen fluoride 0.363 0.800 -0.437
N2 Nitrogen diatomic 1.286 1.710 -0.424
N2 Nitrogen diatomic 1.286 1.710 -0.424
F Fluorine atom 0.151 0.557 -0.406
F Fluorine atom 0.151 0.557 -0.406
Ne Neon atom 0.083 0.381 -0.298
Ne Neon atom 0.083 0.381 -0.298
CO Carbon monoxide 1.656 1.953 -0.297
GeH4 Germane 4.482 4.770 -0.288
Na Sodium atom 24.098 24.110 -0.011
N2 Nitrogen diatomic 1.706 1.710 -0.004
B3N3H6 borazine 8.132 8.000 0.132
Be Beryllium atom 6.276 5.600 0.676
Be Beryllium atom 6.276 5.600 0.676
C10H8 Azulene 16.976 15.520 1.456
CaO Calcium monoxide 6.269 2.841 3.429
CaO Calcium monoxide 6.269 2.841 3.429