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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.041 -0.419
Mg2 Magnesium diatomic rMgMg 3.891 4.273 0.382
Be2 Beryllium diatomic rBeBe 2.460 2.643 0.183
Na2 Sodium diatomic rNaNa 3.079 3.197 0.118
BeO beryllium oxide rBeO 1.331 1.447 0.116
AsN Arsenic mononitride rNAs 1.618 1.715 0.096
F2SO Thionyl Fluoride rFS 1.585 1.681 0.096
SO2 Sulfur dioxide rSO 1.432 1.523 0.091
PO Phosphorus monoxide rPO 1.476 1.561 0.085
AlCl Aluminum monochloride rAlCl 2.130 2.211 0.081
B2 Boron diatomic rBB 1.590 1.667 0.077
Li2 Lithium diatomic rLiLi 2.673 2.744 0.071
Cl2 Chlorine diatomic rClCl 1.988 2.059 0.071
BeCl2 Beryllium chloride rBeCl 1.750 1.820 0.070
SCl sulfur monochloride rSCl 1.975 2.043 0.068
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
F2SO Thionyl Fluoride rOS 1.413 1.478 0.065
SCl2 Sulfur dichloride rSCl 2.014 2.079 0.065
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.095 0.065
GaCl Gallium monochloride rClGa 2.202 2.265 0.063
P2 Phosphorus diatomic rPP 1.893 1.953 0.060
C3 carbon trimer rCC 1.277 1.335 0.058
C3 carbon trimer rCC 1.277 1.335 0.058
SF5Cl sulfur chloropentafluoride rFS 1.576 1.632 0.056
Si2 Silicon diatomic rSiSi 2.246 2.297 0.051
27 molecules.