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

Comparison of polarizabilities for B97D3/aug-cc-pVQZ

species name calculated experimental difference
NaLi lithium sodium 35.629 39.999 -4.371
SiH3Cl chlorosilane 6.543 9.113 -2.570
CS2 Carbon disulfide 8.304 8.749 -0.444
O3 Ozone 2.827 3.079 -0.253
BCl3 Borane, trichloro- 8.575 8.700 -0.125
BrCN Cyanogen bromide 5.707 5.824 -0.116
NO2 Nitrogen dioxide 2.827 2.910 -0.084
N2O Nitrous oxide 2.936 2.998 -0.062
N2O Nitrous oxide 2.936 2.998 -0.062
C2H4S Thiirane 6.849 6.910 -0.061
C3H6 Cyclopropane 5.586 5.640 -0.054
H2+ Hydrogen cation 0.439 0.469 -0.031
CH2CO Ketene 4.393 4.400 -0.006
AsH3 Arsine 5.474 5.468 0.006
HCN Hydrogen cyanide 2.602 2.593 0.009
HCN Hydrogen cyanide 2.602 2.593 0.009
H2CO Formaldehyde 2.785 2.770 0.016
H2O Water 1.537 1.501 0.036
CH2F2 Methane, difluoro- 2.797 2.761 0.037
O2 Oxygen diatomic 1.603 1.562 0.041
CH2Cl2 Methylene chloride 6.706 6.659 0.046
C2H4 Ethylene 4.238 4.188 0.050
CO Carbon monoxide 2.008 1.953 0.055
H2Se Hydrogen selenide 4.827 4.770 0.056
SO2 Sulfur dioxide 3.942 3.882 0.059
OCS Carbonyl sulfide 5.151 5.090 0.060
B2H6 Diborane 5.179 5.115 0.063
B2H6 Diborane 5.180 5.115 0.064
CH3Br methyl bromide 5.676 5.610 0.066
NO Nitric oxide 1.773 1.698 0.075
HBr hydrogen bromide 3.697 3.616 0.081
C2H2 Acetylene 3.573 3.487 0.086
HF Hydrogen fluoride 0.887 0.800 0.087
N2 Nitrogen diatomic 1.802 1.710 0.092
N2 Nitrogen diatomic 1.802 1.710 0.092
SiH4 Silane 4.877 4.777 0.100
CH3SCH3 Dimethyl sulfide 7.653 7.550 0.103
CH3CH2OH Ethanol 5.224 5.112 0.112
CO2 Carbon dioxide 2.620 2.507 0.113
F2 Fluorine diatomic 1.274 1.160 0.114
CH3OH Methyl alcohol 3.327 3.210 0.117
CH3OH Methyl alcohol 3.327 3.210 0.117
CH3F Methyl fluoride 2.660 2.540 0.120
CH3F Methyl fluoride 2.660 2.540 0.120
CH2CHCHO Acrolein 6.515 6.379 0.135
CH4 Methane 2.588 2.448 0.140
CH3OCH3 Dimethyl ether 5.302 5.160 0.142
CHF3 Methane, trifluoro- 2.943 2.801 0.143
CH3Cl Methyl chloride 4.561 4.416 0.145
CH3Cl Methyl chloride 4.561 4.416 0.145
SO3 Sulfur trioxide 4.451 4.297 0.154
NH3 Ammonia 2.261 2.103 0.158
HCl Hydrogen chloride 2.686 2.515 0.171
NF3 Nitrogen trifluoride 2.981 2.810 0.172
H2S Hydrogen sulfide 3.813 3.631 0.183
N2H4 Hydrazine 3.645 3.460 0.185
Si2H6 disilane 9.596 9.410 0.186
CH3CH2CH2CH3 Butane 8.211 8.020 0.191
C2H5CN ethyl cyanide 6.432 6.240 0.192
CH3NO2 Methane, nitro- 4.993 4.800 0.193
CH3CH2CHO Propanal 6.547 6.350 0.198
C2H6 Ethane 4.424 4.226 0.198
HCOOH Formic acid 3.519 3.319 0.200
HCOOH Formic acid 3.519 3.319 0.200
P Phosphorus atom 3.869 3.630 0.239
CH3CH2SH ethanethiol 7.623 7.380 0.244
CH3CH2SH ethanethiol 7.662 7.380 0.282
CF3Cl Methane, chlorotrifluoro- 4.942 4.650 0.292
CH3NH2 methyl amine 4.048 3.754 0.294
CH2CHCHO Acrolein 6.675 6.379 0.295
HCOOH Formic acid 3.615 3.319 0.295
GeF4 Germanium tetrafluoride 4.355 4.050 0.305
CH3COCH3 Acetone 6.587 6.270 0.317
CH2Br2 dibromomethane 9.037 8.680 0.357
C3H8 Propane 6.309 5.921 0.388
C3H8 Propane 6.312 5.921 0.390
C2H5Br Ethyl bromide 7.697 7.280 0.416
SF6 Sulfur Hexafluoride 4.908 4.490 0.418
Br2 Bromine diatomic 6.854 6.431 0.423
PH3 Phosphine 4.713 4.237 0.477
PH3 Phosphine 4.715 4.237 0.479
CH3CHO Acetaldehyde 4.773 4.278 0.494
CH3SH Methanethiol 5.689 5.186 0.503
PF5 Phosphorus pentafluoride 4.164 3.650 0.515
C4H8O2 Ethyl acetate 9.140 8.620 0.520
CH2CCH2 allene 6.237 5.690 0.547
CF2Cl2 difluorodichloromethane 6.931 6.370 0.560
As4 Arsenic tetramer 17.943 17.293 0.650
GeH4 Germane 5.425 4.770 0.655
GeH4 Germane 5.427 4.770 0.657
CHCl3 Chloroform 8.846 8.129 0.716
N2 Nitrogen diatomic 2.599 1.710 0.888
CCl4 Carbon tetrachloride 10.905 10.002 0.903