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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 HF/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
N2 Nitrogen diatomic rNN 1.213 1.077 -0.136
N2 Nitrogen diatomic rNN 1.213 1.077 -0.136
N2 Nitrogen diatomic rNN 1.213 1.077 -0.136
N2 Nitrogen diatomic rNN 1.213 1.077 -0.136
Li2 Lithium diatomic rLiLi 2.673 2.792 0.119
FNO Nitrosyl fluoride rNF 1.512 1.395 -0.117
Na2 Sodium diatomic rNaNa 3.079 3.195 0.116
BH3CO Borane carbonyl rBC 1.534 1.621 0.087
AlN Aluminum nitride rNAl 1.786 1.857 0.071
Al2 Aluminum diatomic rAlAl 2.701 2.769 0.068
NS Mononitrogen monosulfide rNS 1.497 1.562 0.065
F2 Fluorine diatomic rFF 1.412 1.348 -0.064
NCl nitrogen monochloride rNCl 1.611 1.671 0.060
NCl nitrogen monochloride rNCl 1.611 1.671 0.060
B2 Boron diatomic rBB 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.649 0.059
C2 Carbon diatomic rCC 1.243 1.298 0.056
C2 Carbon diatomic rCC 1.243 1.298 0.056
Si2H6 disilane rSiSi 2.320 2.373 0.053
LiCl lithium chloride rLiCl 2.021 2.072 0.052
HNO Nitrosyl hydride rNH 1.090 1.039 -0.051
21 molecules.