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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(2df,p)

species name calculated experimental difference
C4H8O2 Butanoic acid 7.668    
NaLi lithium sodium 34.405 39.999 -5.594
SiH3Cl chlorosilane 5.211 9.113 -3.902
CS2 Carbon disulfide 6.824 8.749 -1.925
As4 Arsenic tetramer 15.414 17.293 -1.879
BCl3 Borane, trichloro- 6.935 8.700 -1.765
C6H5CHO benzaldehyde 11.263 12.800 -1.538
CH2Cl2 Methylene chloride 5.176 6.659 -1.483
C2H6O2S Dimethyl sulfone 6.956 8.401 -1.444
CH3SCH3 Dimethyl sulfide 6.133 7.550 -1.417
C4H5N Pyrrole 6.534 7.940 -1.405
C2H4S Thiirane 5.506 6.910 -1.404
Si2H6 disilane 8.078 9.410 -1.332
CH3CH2SH ethanethiol 6.068 7.380 -1.312
NH2CH2CH2CH3 1-Propanamine 6.394 7.700 -1.306
C6H6 Benzene 8.672 9.959 -1.288
CH3CH2SH ethanethiol 6.103 7.380 -1.277
C4H4O Furan 5.956 7.230 -1.274
C5H10O 3-Pentanone 8.694 9.930 -1.236
C4H10O Methyl propyl ether 7.663 8.860 -1.197
CCl4 Carbon tetrachloride 8.813 10.002 -1.189
CH3SOCH3 Dimethyl sulfoxide 6.786 7.969 -1.183
CH3CCH propyne 4.375 5.550 -1.175
P Phosphorus atom 2.478 3.630 -1.152
CHCl3 Chloroform 6.989 8.129 -1.141
CH2CHCH2CH3 1-Butene 6.727 7.830 -1.103
CH2CHCHO Acrolein 5.283 6.379 -1.096
CH3CH2CH2CH3 Butane 6.930 8.020 -1.090
CH2Br2 dibromomethane 7.604 8.680 -1.076
CH2CO Ketene 3.352 4.400 -1.047
C2H2 Acetylene 2.455 3.487 -1.031
H2S Hydrogen sulfide 2.607 3.631 -1.023
N2O4 Dinitrogen tetroxide 5.472 6.495 -1.023
C4H10O Ethoxy ethane 7.726 8.730 -1.004
BrCN Cyanogen bromide 4.840 5.824 -0.984
CH2CHCH3 Propene 5.006 5.990 -0.983
C3H6 Cyclopropane 4.657 5.640 -0.983
C2H4 Ethylene 3.217 4.188 -0.971
CH2CHCHO Acrolein 5.412 6.379 -0.968
OCS Carbonyl sulfide 4.123 5.090 -0.967
H2Se Hydrogen selenide 3.810 4.770 -0.960
CH3Cl Methyl chloride 3.465 4.416 -0.951
CH3Cl Methyl chloride 3.465 4.416 -0.951
SiH4 Silane 3.827 4.777 -0.950
CH3Br methyl bromide 4.669 5.610 -0.941
CH3CH2CHO Propanal 5.431 6.350 -0.919
O3 Ozone 2.162 3.079 -0.918
N2H4 Hydrazine 2.545 3.460 -0.915
AsH3 Arsine 4.572 5.468 -0.896
C2H5Br Ethyl bromide 6.405 7.280 -0.875
CH3CH2OH Ethanol 4.240 5.112 -0.872
CH3OCH3 Dimethyl ether 4.290 5.160 -0.870
C4H8O2 Ethyl acetate 7.761 8.620 -0.859
C2H5CN ethyl cyanide 5.391 6.240 -0.849
CH3COCH3 Acetone 5.425 6.270 -0.845
CH3SH Methanethiol 4.358 5.186 -0.829
CH3SH Methanethiol 4.358 5.186 -0.828
C3H7OH 1-Propanol 5.861 6.670 -0.809
CF2Cl2 difluorodichloromethane 5.564 6.370 -0.807
HCl Hydrogen chloride 1.719 2.515 -0.796
HCOOC2H5 Ethyl formate 6.085 6.880 -0.795
CH2CCH2 allene 4.909 5.690 -0.781
C2H4O Ethylene oxide 3.652 4.431 -0.779
PH3 Phosphine 3.486 4.237 -0.751
CH3NO2 Methane, nitro- 4.051 4.800 -0.749
PH3 Phosphine 3.488 4.237 -0.748
SO2 Sulfur dioxide 3.156 3.882 -0.726
NO2 Nitrogen dioxide 2.217 2.910 -0.693
CF3Cl Methane, chlorotrifluoro- 3.961 4.650 -0.689
B2H6 Diborane 4.432 5.115 -0.684
B2H6 Diborane 4.432 5.115 -0.684
CH3NH2 methyl amine 3.080 3.754 -0.674
NH3 Ammonia 1.435 2.103 -0.668
C3H8 Propane 5.262 5.921 -0.660
C3H8 Propane 5.265 5.921 -0.657
C3H6O3 1,3,5-Trioxane 6.378 7.020 -0.641
HBr hydrogen bromide 2.976 3.616 -0.640
CH3OH Methyl alcohol 2.581 3.210 -0.629
CH3OH Methyl alcohol 2.581 3.210 -0.628
SO3 Sulfur trioxide 3.670 4.297 -0.628
HCN Hydrogen cyanide 1.974 2.593 -0.619
HCN Hydrogen cyanide 1.975 2.593 -0.619
N2O Nitrous oxide 2.383 2.998 -0.615
N2O Nitrous oxide 2.384 2.998 -0.614
C2H6 Ethane 3.620 4.226 -0.606
C2H6 Ethane 3.621 4.226 -0.605
H2CO Formaldehyde 2.166 2.770 -0.603
HCOOH Formic acid 2.725 3.319 -0.595
HCOOH Formic acid 2.725 3.319 -0.594
Br2 Bromine diatomic 5.850 6.431 -0.581
CF3Br Bromotrifluoromethane 5.088 5.650 -0.563
CH3CN Acetonitrile 3.726 4.280 -0.554
H2O Water 0.957 1.501 -0.544
HCOOH Formic acid 2.785 3.319 -0.535
CH2F2 Methane, difluoro- 2.263 2.761 -0.497
CF3CHF2 pentafluoroethane 4.162 4.623 -0.461
CH4 Methane 1.992 2.448 -0.456
CH3CHO Acetaldehyde 3.841 4.278 -0.437
NF3 Nitrogen trifluoride 2.373 2.810 -0.436
CHF3 Methane, trifluoro- 2.372 2.801 -0.428
CH3F Methyl fluoride 2.136 2.540 -0.404
CH3F Methyl fluoride 2.137 2.540 -0.403
NO Nitric oxide 1.306 1.698 -0.392
CO2 Carbon dioxide 2.120 2.507 -0.388
SF6 Sulfur Hexafluoride 4.116 4.490 -0.374
CO Carbon monoxide 1.580 1.953 -0.373
O2 Oxygen diatomic 1.208 1.562 -0.354
N2 Nitrogen diatomic 1.426 1.710 -0.284
N2 Nitrogen diatomic 1.427 1.710 -0.283
GeF4 Germanium tetrafluoride 3.779 4.050 -0.271
HF Hydrogen fluoride 0.579 0.800 -0.222
F2 Fluorine diatomic 0.977 1.160 -0.183
H2+ Hydrogen cation 0.302 0.469 -0.168
PF5 Phosphorus pentafluoride 3.502 3.650 -0.148
C3F6 hexafluoropropene 5.787 5.838 -0.051
GeH4 Germane 4.773 4.770 0.003
GeH4 Germane 4.776 4.770 0.005
N2 Nitrogen diatomic 1.951 1.710 0.241
CaO Calcium monoxide 11.699 2.841 8.858
K Potassium atom 68.718 43.400 25.318