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IV.D.7. (XVIII.A.2.)

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 MP4/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 4.498 0.608
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.037 -0.423
BeO beryllium oxide rBeO 1.331 1.528 0.197
Be2 Beryllium diatomic rBeBe 2.460 2.635 0.175
Na2 Sodium diatomic rNaNa 3.079 3.199 0.120
AsN Arsenic mononitride rNAs 1.618 1.709 0.091
NaLi lithium sodium rLiNa 2.889 2.974 0.085
SO2 Sulfur dioxide rSO 1.432 1.512 0.080
F2SO Thionyl Fluoride rFS 1.585 1.664 0.079
PO Phosphorus monoxide rPO 1.476 1.555 0.079
B2 Boron diatomic rBB 1.590 1.664 0.074
Li2 Lithium diatomic rLiLi 2.673 2.746 0.073
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
Cl2 Chlorine diatomic rClCl 1.988 2.051 0.063
SO Sulfur monoxide rSO 1.481 1.543 0.062
SO Sulfur monoxide rSO 1.481 1.543 0.062
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.090 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
C3 carbon trimer rCC 1.277 1.333 0.056
C3 carbon trimer rCC 1.277 1.333 0.056
P2 Phosphorus diatomic rPP 1.893 1.949 0.056
F2SO Thionyl Fluoride rOS 1.413 1.467 0.055
AlF3 Aluminum trifluoride rAlF 1.630 1.682 0.052
AlCl Aluminum monochloride rAlCl 2.130 2.182 0.052
CS carbon monosulfide rCS 1.535 1.586 0.051
27 molecules.