return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at QCISD(T)/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
S4 Sulfur tetramer rSS 2.155 2.879 0.724
C2H4F2 1,2-difluoroethane rCH 1.093 1.517 0.424
S4 Sulfur tetramer rSS 2.155 2.571 0.416
C2H2+ acetylene cation rCH 1.077 1.318 0.241
S4 Sulfur tetramer rSS 1.898 2.134 0.236
Si2H2 disilyne rSiSi 2.215 1.997 -0.218
Si2H2 disilyne rSiH 1.668 1.465 -0.203
Si2H2 disilyne rSiH 1.668 1.492 -0.176
N2 Nitrogen diatomic rNN 1.098 1.221 0.123
N2 Nitrogen diatomic rNN 1.098 1.221 0.123
N2 Nitrogen diatomic rNN 1.213 1.104 -0.108
N2 Nitrogen diatomic rNN 1.213 1.104 -0.108
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
Si2H2 disilyne rSiSi 2.215 2.125 -0.090
Si2H2 disilyne rSiSi 2.215 2.137 -0.079
SiP Silicon monophosphide rSiP 2.078 2.012 -0.066
C2H2+ acetylene cation rCC 1.253 1.318 0.065
NaLi lithium sodium rLiNa 2.889 2.951 0.062
ONNO NO dimer rNN 2.236 2.178 -0.058
Si2H2 disilyne rSiH 1.668 1.721 0.053
HCF Fluoromethylene rCH 1.138 1.088 -0.050
21 molecules.