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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=FULL/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 4.486 0.596
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
Be2 Beryllium diatomic rBeBe 2.460 2.033 -0.427
BeO beryllium oxide rBeO 1.331 1.525 0.194
Be2 Beryllium diatomic rBeBe 2.460 2.617 0.157
Na2 Sodium diatomic rNaNa 3.079 3.204 0.125
AsN Arsenic mononitride rNAs 1.618 1.707 0.089
SO2 Sulfur dioxide rSO 1.432 1.510 0.078
PO Phosphorus monoxide rPO 1.476 1.553 0.077
F2SO Thionyl Fluoride rFS 1.585 1.663 0.077
B2 Boron diatomic rBB 1.590 1.662 0.072
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
SO Sulfur monoxide rSO 1.481 1.541 0.060
SO Sulfur monoxide rSO 1.481 1.541 0.060
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.089 0.059
SCl sulfur monochloride rSCl 1.975 2.034 0.059
Li2 Lithium diatomic rLiLi 2.673 2.730 0.057
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
C3 carbon trimer rCC 1.277 1.332 0.055
C3 carbon trimer rCC 1.277 1.332 0.055
P2 Phosphorus diatomic rPP 1.893 1.947 0.054
F2SO Thionyl Fluoride rOS 1.413 1.466 0.053
AlF3 Aluminum trifluoride rAlF 1.630 1.682 0.052
24 molecules.