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

Comparison of polarizabilities for PBEPBEultrafine/aug-cc-pVTZ

species name calculated experimental difference
C4H8O2 Butanoic acid 9.209    
NaLi lithium sodium 33.178 39.999 -6.821
ClF3 Chlorine trifluoride 4.491 7.483 -2.992
SiH3Cl chlorosilane 6.660 9.113 -2.453
ClF3 Chlorine trifluoride 5.060 7.483 -2.424
BeH2 beryllium dihydride 3.233 4.340 -1.107
CH2CHCHCH2 1,3-Butadiene 8.205 8.881 -0.675
CS2 Carbon disulfide 8.306 8.749 -0.443
HCCCl Chloroacetylene 5.728 6.070 -0.341
CSe2 Carbon diselenide 10.968 11.269 -0.301
O3 Ozone 2.847 3.079 -0.233
BCl3 Borane, trichloro- 8.614 8.700 -0.086
BrCN Cyanogen bromide 5.746 5.824 -0.078
NO2 Nitrogen dioxide 2.864 2.910 -0.047
NO2 Nitrogen dioxide 2.864 2.910 -0.047
C2H4S Thiirane 6.869 6.910 -0.041
N2O Nitrous oxide 2.966 2.998 -0.032
N2O Nitrous oxide 2.966 2.998 -0.032
H2+ Hydrogen cation 0.452 0.469 -0.017
C3H6 Cyclopropane 5.642 5.640 0.002
C3H6 Cyclopropane 5.642 5.640 0.002
Ne Neon atom 0.390 0.381 0.009
CH2CO Ketene 4.417 4.400 0.018
HCN Hydrogen cyanide 2.613 2.593 0.020
HCN Hydrogen cyanide 2.613 2.593 0.020
CH2Cl2 Methylene chloride 6.694 6.659 0.034
Cl2 Chlorine diatomic 4.645 4.610 0.035
O2 Oxygen diatomic 1.598 1.562 0.037
O2 Oxygen diatomic 1.598 1.562 0.037
H2CO Formaldehyde 2.811 2.770 0.041
H2CO Formaldehyde 2.811 2.770 0.042
H2O Water 1.548 1.501 0.047
H2O Water 1.548 1.501 0.047
C2H4O Ethylene oxide 4.479 4.431 0.049
AsH3 Arsine 5.522 5.468 0.054
H2Se Hydrogen selenide 4.826 4.770 0.056
CH3Br methyl bromide 5.667 5.610 0.057
C2H4 Ethylene 4.245 4.188 0.057
C2H4 Ethylene 4.245 4.188 0.057
H2 Hydrogen diatomic 0.853 0.787 0.065
CO Carbon monoxide 2.026 1.953 0.073
C2H2 Acetylene 3.563 3.487 0.076
C2H2 Acetylene 3.563 3.487 0.076
CH3CH2CH2CN Butanenitrile 8.478 8.400 0.078
HBr hydrogen bromide 3.696 3.616 0.081
CH2F2 Methane, difluoro- 2.841 2.761 0.081
OCS Carbonyl sulfide 5.171 5.090 0.081
HF Hydrogen fluoride 0.882 0.800 0.082
NO Nitric oxide 1.785 1.698 0.087
NO Nitric oxide 1.785 1.698 0.087
F2 Fluorine diatomic 1.255 1.160 0.095
N2 Nitrogen diatomic 1.816 1.710 0.106
N2 Nitrogen diatomic 1.816 1.710 0.106
N2 Nitrogen diatomic 1.816 1.710 0.106
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.608 6.499 0.109
B2H6 Diborane 5.227 5.115 0.111
B2H6 Diborane 5.228 5.115 0.112
SO2 Sulfur dioxide 4.010 3.882 0.127
SO2 Sulfur dioxide 4.010 3.882 0.127
CH3Cl Methyl chloride 4.549 4.416 0.133
CH3Cl Methyl chloride 4.549 4.416 0.133
CH3CCH propyne 5.685 5.550 0.135
N2O4 Dinitrogen tetroxide 6.631 6.495 0.136
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.638 6.499 0.139
C2N2 Cyanogen 5.154 5.015 0.139
CO2 Carbon dioxide 2.648 2.507 0.141
CO2 Carbon dioxide 2.648 2.507 0.141
HCl Hydrogen chloride 2.656 2.515 0.141
HCl Hydrogen chloride 2.656 2.515 0.141
CH3SCH3 Dimethyl sulfide 7.699 7.550 0.149
CH3F Methyl fluoride 2.695 2.540 0.155
CH3F Methyl fluoride 2.695 2.540 0.155
CH3OH Methyl alcohol 3.372 3.210 0.163
CH3OH Methyl alcohol 3.372 3.210 0.163
BF3 Borane, trifluoro- 2.583 2.420 0.163
H2S Hydrogen sulfide 3.797 3.631 0.166
H2S Hydrogen sulfide 3.797 3.631 0.167
CH4 Methane 2.621 2.448 0.173
CH4 Methane 2.621 2.448 0.173
NH3 Ammonia 2.280 2.103 0.177
NH3 Ammonia 2.280 2.103 0.178
NH3 Ammonia 2.280 2.103 0.178
C2H6O2S Dimethyl sulfone 8.580 8.401 0.179
CH2CHCHO Acrolein 6.559 6.379 0.180
CH3CH2OH Ethanol 5.304 5.112 0.192
CHF3 Methane, trifluoro- 2.996 2.801 0.195
NF3 Nitrogen trifluoride 3.017 2.810 0.207
CH3OCH3 Dimethyl ether 5.382 5.160 0.222
SiH4 Silane 5.006 4.777 0.229
C2H6 Ethane 4.456 4.226 0.230
SiH4 Silane 5.008 4.777 0.230
N2H4 Hydrazine 3.692 3.460 0.232
C4H4O Furan 7.469 7.230 0.239
C2H6 Ethane 4.478 4.226 0.252
C2H6 Ethane 4.478 4.226 0.252
C2H6 Ethane 4.478 4.226 0.252
C5H8O Cyclopentanone 9.503 9.250 0.253
HCOOH Formic acid 3.577 3.319 0.258
HCOOH Formic acid 3.578 3.319 0.258
CH3NO2 Methane, nitro- 5.058 4.800 0.258
C2H5CN ethyl cyanide 6.499 6.240 0.259
CHCCH2CH3 1-Butyne 7.675 7.410 0.265
NH2CH2CH2CH3 1-Propanamine 7.969 7.700 0.270
SO3 Sulfur trioxide 4.569 4.297 0.272
CH2CHCH3 Propene 6.264 5.990 0.275
CH2CHCH3 Propene 6.265 5.990 0.276
CH3CH2SH ethanethiol 7.674 7.380 0.295
CH3CH2CHO Propanal 6.647 6.350 0.297
CH3CH2COOH Propanoic Acid 7.262 6.960 0.302
CH3CH2CH2CH3 Butane 8.330 8.020 0.310
Cl2CS Thiophosgene 9.884 9.573 0.311
CH3CN Acetonitrile 4.592 4.280 0.313
CF3Cl Methane, chlorotrifluoro- 4.986 4.650 0.336
CH3NH2 methyl amine 4.097 3.754 0.343
CH3NH2 methyl amine 4.097 3.754 0.343
AsCl3 Arsenous trichloride 11.715 11.370 0.345
CH2CHCHO Acrolein 6.725 6.379 0.345
CH3CH2SH ethanethiol 7.725 7.380 0.346
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.395 8.049 0.346
CH2Br2 dibromomethane 9.034 8.680 0.354
HCOOH Formic acid 3.678 3.319 0.359
F2SO Thionyl Fluoride 4.298 3.927 0.371
CHONH2 formamide 4.472 4.080 0.392
CHONH2 formamide 4.472 4.080 0.393
Br2 Bromine diatomic 6.828 6.431 0.397
C4H10O Methyl propyl ether 9.266 8.860 0.406
Si2H6 disilane 9.820 9.410 0.411
P Phosphorus atom 4.041 3.630 0.411
C5H10O 3-Pentanone 10.341 9.930 0.411
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.812 8.401 0.412
CH3COCH3 Acetone 6.686 6.270 0.417
C4H5N Pyrrole 8.359 7.940 0.419
CH2ClCH2OH 2-Chloroethanol 7.301 6.880 0.421
CH2CHCH2CH3 1-Butene 8.256 7.830 0.426
GeF4 Germanium tetrafluoride 4.484 4.050 0.434
CF3Br Bromotrifluoromethane 6.100 5.650 0.450
CF3CHF2 pentafluoroethane 5.073 4.623 0.450
C2H5Br Ethyl bromide 7.730 7.280 0.450
C3H8 Propane 6.397 5.921 0.476
C3H8 Propane 6.397 5.921 0.476
C3H4N2 1H-Imidazole 7.573 7.090 0.483
C3H7OH 1-Propanol 7.159 6.670 0.489
HCOOC2H5 Ethyl formate 7.370 6.880 0.490
PH3 Phosphine 4.743 4.237 0.506
PH3 Phosphine 4.743 4.237 0.507
CH3SH Methanethiol 5.697 5.186 0.511
CH3SH Methanethiol 5.697 5.186 0.511
PBr3 Phosphorus tribromide 14.896 14.380 0.516
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.528 8.000 0.528
C6H6 Benzene 10.517 9.959 0.557
CH2CCH2 allene 6.249 5.690 0.559
C6H5CHO benzaldehyde 13.360 12.800 0.559
C4H10O 1-Butanol 9.130 8.570 0.561
SF6 Sulfur Hexafluoride 5.057 4.490 0.567
CH3CHO Acetaldehyde 4.845 4.278 0.567
CH3SOCH3 Dimethyl sulfoxide 8.545 7.969 0.575
C6H12 hex-1-ene 12.232 11.650 0.581
CF2Cl2 difluorodichloromethane 6.961 6.370 0.590
As4 Arsenic tetramer 17.890 17.293 0.597
C4H10O Ethoxy ethane 9.343 8.730 0.613
PF5 Phosphorus pentafluoride 4.310 3.650 0.660
C4H8O2 Ethyl acetate 9.283 8.620 0.663
C3H6O3 1,3,5-Trioxane 7.729 7.020 0.710
CHCl3 Chloroform 8.843 8.129 0.713
GeH4 Germane 5.509 4.770 0.739
GeH4 Germane 5.509 4.770 0.739
N2 Nitrogen diatomic 2.508 1.710 0.798
C4H2 Diacetylene 7.686 6.811 0.876
BBr3 Boron tribromide 12.248 11.351 0.897
CCl4 Carbon tetrachloride 10.905 10.002 0.902
C10H8 naphthalene 18.352 17.400 0.952
C3F6 hexafluoropropene 6.926 5.838 1.088
C10H22 Decane 20.246 19.100 1.146
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 19.403 17.886 1.517
C6H4Cl2 1,3-dichlorobenzene 15.332 13.729 1.603
C10H8 Azulene 19.894 15.520 4.374