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

Comparison of polarizabilities for B97D3/6-31G**

species name calculated experimental difference
C4H8O2 Butanoic acid 7.384    
NaLi lithium sodium 34.596 39.999 -5.404
SiH3Cl chlorosilane 4.620 9.113 -4.493
N2 Nitrogen diatomic -1.767 1.710 -3.477
BCl3 Borane, trichloro- 6.111 8.700 -2.589
CS2 Carbon disulfide 6.228 8.749 -2.521
As4 Arsenic tetramer 14.968 17.293 -2.325
CCl4 Carbon tetrachloride 7.689 10.002 -2.314
CH2Cl2 Methylene chloride 4.485 6.659 -2.175
CH2Br2 dibromomethane 6.540 8.680 -2.140
CHCl3 Chloroform 6.067 8.129 -2.063
C6H5CHO benzaldehyde 10.835 12.800 -1.965
Si2H6 disilane 7.575 9.410 -1.834
CH3SCH3 Dimethyl sulfide 5.790 7.550 -1.760
P Phosphorus atom 1.875 3.630 -1.755
C2H4S Thiirane 5.170 6.910 -1.740
C4H5N Pyrrole 6.238 7.940 -1.702
Br2 Bromine diatomic 4.731 6.431 -1.700
H2Se Hydrogen selenide 3.071 4.770 -1.699
CH3CH2SH ethanethiol 5.707 7.380 -1.672
C6H6 Benzene 8.323 9.959 -1.637
C2H6O2S Dimethyl sulfone 6.769 8.401 -1.632
CH3CH2SH ethanethiol 5.751 7.380 -1.629
BrCN Cyanogen bromide 4.221 5.824 -1.602
CF2Cl2 difluorodichloromethane 4.779 6.370 -1.592
CH3Br methyl bromide 4.021 5.610 -1.589
C4H4O Furan 5.673 7.230 -1.557
AsH3 Arsine 3.961 5.468 -1.507
C5H10O 3-Pentanone 8.445 9.930 -1.485
C2H5Br Ethyl bromide 5.803 7.280 -1.477
NH2CH2CH2CH3 1-Propanamine 6.231 7.700 -1.468
CH3CCH propyne 4.129 5.550 -1.421
H2S Hydrogen sulfide 2.212 3.631 -1.418
CH3SOCH3 Dimethyl sulfoxide 6.552 7.969 -1.417
C4H10O Methyl propyl ether 7.458 8.860 -1.402
HBr hydrogen bromide 2.215 3.616 -1.401
OCS Carbonyl sulfide 3.708 5.090 -1.382
CH3Cl Methyl chloride 3.054 4.416 -1.362
CH3Cl Methyl chloride 3.054 4.416 -1.362
N2O4 Dinitrogen tetroxide 5.136 6.495 -1.359
CH2CHCHO Acrolein 5.023 6.379 -1.356
SiH4 Silane 3.463 4.777 -1.315
CH2CHCH2CH3 1-Butene 6.523 7.830 -1.307
CF3Br Bromotrifluoromethane 4.349 5.650 -1.301
CH2CO Ketene 3.114 4.400 -1.286
CF3Cl Methane, chlorotrifluoro- 3.376 4.650 -1.274
C2H2 Acetylene 2.215 3.487 -1.272
HCl Hydrogen chloride 1.279 2.515 -1.236
CH2CHCHO Acrolein 5.156 6.379 -1.223
CH3CH2CH2CH3 Butane 6.797 8.020 -1.223
C4H10O Ethoxy ethane 7.525 8.730 -1.205
CH3SH Methanethiol 3.998 5.186 -1.189
CH3SH Methanethiol 3.999 5.186 -1.188
CH2CHCH3 Propene 4.824 5.990 -1.166
C2H4 Ethylene 3.042 4.188 -1.146
C4H8O2 Ethyl acetate 7.482 8.620 -1.138
O3 Ozone 1.960 3.079 -1.120
C3H6 Cyclopropane 4.530 5.640 -1.110
CH3CH2CHO Propanal 5.246 6.350 -1.104
PH3 Phosphine 3.138 4.237 -1.098
PH3 Phosphine 3.141 4.237 -1.095
N2H4 Hydrazine 2.366 3.460 -1.094
C2H5CN ethyl cyanide 5.182 6.240 -1.058
HCOOC2H5 Ethyl formate 5.838 6.880 -1.042
CH2CCH2 allene 4.649 5.690 -1.041
CH3COCH3 Acetone 5.237 6.270 -1.033
CH3CH2OH Ethanol 4.082 5.112 -1.031
CH3OCH3 Dimethyl ether 4.131 5.160 -1.029
C3H7OH 1-Propanol 5.678 6.670 -0.992
CH3NO2 Methane, nitro- 3.824 4.800 -0.976
C3H6O3 1,3,5-Trioxane 6.083 7.020 -0.936
SO2 Sulfur dioxide 2.946 3.882 -0.936
CF3CHF2 pentafluoroethane 3.691 4.623 -0.932
C2H4O Ethylene oxide 3.510 4.431 -0.920
NO2 Nitrogen dioxide 2.005 2.910 -0.905
N2O Nitrous oxide 2.166 2.998 -0.832
N2O Nitrous oxide 2.167 2.998 -0.831
B2H6 Diborane 4.305 5.115 -0.811
B2H6 Diborane 4.305 5.115 -0.810
NH3 Ammonia 1.300 2.103 -0.803
CH3NH2 methyl amine 2.955 3.754 -0.799
HCOOH Formic acid 2.521 3.319 -0.798
HCOOH Formic acid 2.521 3.319 -0.798
HCN Hydrogen cyanide 1.795 2.593 -0.798
HCN Hydrogen cyanide 1.795 2.593 -0.798
SO3 Sulfur trioxide 3.501 4.297 -0.796
CH3OH Methyl alcohol 2.435 3.210 -0.774
CH3OH Methyl alcohol 2.436 3.210 -0.774
C3H8 Propane 5.157 5.921 -0.765
C3H8 Propane 5.160 5.921 -0.762
CH3CN Acetonitrile 3.533 4.280 -0.747
H2CO Formaldehyde 2.027 2.770 -0.743
HCOOH Formic acid 2.581 3.319 -0.738
CHF3 Methane, trifluoro- 2.075 2.801 -0.726
CH2F2 Methane, difluoro- 2.040 2.761 -0.721
SF6 Sulfur Hexafluoride 3.773 4.490 -0.717
NF3 Nitrogen trifluoride 2.098 2.810 -0.712
H2O Water 0.806 1.501 -0.695
C2H6 Ethane 3.535 4.226 -0.691
C2H6 Ethane 3.535 4.226 -0.691
GeF4 Germanium tetrafluoride 3.407 4.050 -0.643
C3F6 hexafluoropropene 5.213 5.838 -0.625
CO2 Carbon dioxide 1.899 2.507 -0.609
CH3CHO Acetaldehyde 3.679 4.278 -0.599
CH3F Methyl fluoride 1.987 2.540 -0.553
CH3F Methyl fluoride 1.987 2.540 -0.553
NO Nitric oxide 1.146 1.698 -0.552
CH4 Methane 1.912 2.448 -0.536
PF5 Phosphorus pentafluoride 3.130 3.650 -0.520
O2 Oxygen diatomic 1.044 1.562 -0.518
CO Carbon monoxide 1.444 1.953 -0.509
GeH4 Germane 4.271 4.770 -0.499
GeH4 Germane 4.273 4.770 -0.497
N2 Nitrogen diatomic 1.290 1.710 -0.420
N2 Nitrogen diatomic 1.290 1.710 -0.420
F2 Fluorine diatomic 0.782 1.160 -0.378
HF Hydrogen fluoride 0.434 0.800 -0.366
H2+ Hydrogen cation 0.302 0.469 -0.168
CaO Calcium monoxide 12.146 2.841 9.305
K Potassium atom 71.775 43.400 28.375