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

Comparison of polarizabilities for B1B95/daug-cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 33.346 39.999 -6.653
SiH3Cl chlorosilane 6.416 9.113 -2.697
CS2 Carbon disulfide 8.160 8.749 -0.588
BCl3 Borane, trichloro- 8.214 8.700 -0.486
BrCN Cyanogen bromide 5.488 5.824 -0.336
CH2Cl2 Methylene chloride 6.411 6.659 -0.248
C3H6 Cyclopropane 5.432 5.640 -0.208
C2H4O Ethylene oxide 4.259 4.431 -0.172
CH3SCH3 Dimethyl sulfide 7.388 7.550 -0.162
NO2 Nitrogen dioxide 2.751 2.910 -0.160
CH3Br methyl bromide 5.468 5.610 -0.142
AsH3 Arsine 5.326 5.468 -0.142
CH2CHCHO Acrolein 6.240 6.379 -0.139
H2S Hydrogen sulfide 3.497 3.631 -0.134
N2O Nitrous oxide 2.866 2.998 -0.131
CH2CO Ketene 4.280 4.400 -0.120
H2CO Formaldehyde 2.659 2.770 -0.110
H2CO Formaldehyde 2.660 2.770 -0.110
H2Se Hydrogen selenide 4.663 4.770 -0.107
CH2F2 Methane, difluoro- 2.656 2.761 -0.105
CH3OCH3 Dimethyl ether 5.061 5.160 -0.098
CH2Br2 dibromomethane 8.590 8.680 -0.090
As4 Arsenic tetramer 17.210 17.293 -0.083
HCN Hydrogen cyanide 2.527 2.593 -0.066
HCN Hydrogen cyanide 2.527 2.593 -0.066
NF3 Nitrogen trifluoride 2.746 2.810 -0.064
CH3CCH propyne 5.493 5.550 -0.057
B2H6 Diborane 5.064 5.115 -0.052
OCS Carbonyl sulfide 5.039 5.090 -0.051
Cl2 Chlorine diatomic 4.560 4.610 -0.050
B2H6 Diborane 5.068 5.115 -0.047
C2H4 Ethylene 4.143 4.188 -0.044
HBr hydrogen bromide 3.575 3.616 -0.040
C4H4O Furan 7.190 7.230 -0.040
C6H5CHO benzaldehyde 12.767 12.800 -0.033
CH3OH Methyl alcohol 3.179 3.210 -0.030
CH3OH Methyl alcohol 3.180 3.210 -0.030
CHF3 Methane, trifluoro- 2.777 2.801 -0.024
CO Carbon monoxide 1.934 1.953 -0.019
C2H5CN ethyl cyanide 6.222 6.240 -0.018
CH3F Methyl fluoride 2.530 2.540 -0.010
CH3Cl Methyl chloride 4.408 4.416 -0.008
O2 Oxygen diatomic 1.556 1.562 -0.006
O2 Oxygen diatomic 1.557 1.562 -0.005
C2H2 Acetylene 3.489 3.487 0.002
SO2 Sulfur dioxide 3.887 3.882 0.005
HCOOH Formic acid 3.325 3.319 0.006
CH3F Methyl fluoride 2.556 2.540 0.016
CH3COCH3 Acetone 6.288 6.270 0.018
NO Nitric oxide 1.718 1.698 0.020
CF3Cl Methane, chlorotrifluoro- 4.675 4.650 0.025
CO2 Carbon dioxide 2.535 2.507 0.028
NH3 Ammonia 2.138 2.103 0.035
NH3 Ammonia 2.139 2.103 0.036
HF Hydrogen fluoride 0.838 0.800 0.038
H2 Hydrogen diatomic 0.828 0.787 0.041
SiH4 Silane 4.819 4.777 0.042
CH2CHCHO Acrolein 6.425 6.379 0.046
N2 Nitrogen diatomic 1.758 1.710 0.048
N2 Nitrogen diatomic 1.758 1.710 0.048
CH2CHCH3 Propene 6.044 5.990 0.054
H2S Hydrogen sulfide 3.700 3.631 0.069
C2H6 Ethane 4.303 4.226 0.076
F2 Fluorine diatomic 1.238 1.160 0.078
CH3SOCH3 Dimethyl sulfoxide 8.049 7.969 0.080
HCOOH Formic acid 3.399 3.319 0.080
CH4 Methane 2.528 2.448 0.080
CH4 Methane 2.529 2.448 0.081
HCl Hydrogen chloride 2.601 2.515 0.087
HCl Hydrogen chloride 2.602 2.515 0.088
C3H7OH 1-Propanol 6.770 6.670 0.100
C2H5Br Ethyl bromide 7.381 7.280 0.101
C4H8O2 Ethyl acetate 8.727 8.620 0.108
CH3NH2 methyl amine 3.871 3.754 0.117
SO3 Sulfur trioxide 4.421 4.297 0.123
CH3CN Acetonitrile 4.408 4.280 0.128
CF2Cl2 difluorodichloromethane 6.562 6.370 0.192
C3H8 Propane 6.119 5.921 0.198
Br2 Bromine diatomic 6.634 6.431 0.202
C6H6 Benzene 10.212 9.959 0.252
CH3CHO Acetaldehyde 4.539 4.278 0.261
CHCl3 Chloroform 8.411 8.129 0.282
CH3SH Methanethiol 5.507 5.186 0.320
CCl4 Carbon tetrachloride 10.354 10.002 0.352
PH3 Phosphine 4.600 4.237 0.363
CH2CCH2 allene 6.093 5.690 0.403
GeH4 Germane 5.268 4.770 0.498
N2 Nitrogen diatomic 2.574 1.710 0.864