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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 PBEPBE/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.248 4.820
C12H8 biphenylene rCC 1.370 2.897 1.527
C12H8 biphenylene rCC 1.372 2.456 1.084
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
Be2 Beryllium diatomic rBeBe 2.460 2.143 -0.317
Mg2 Magnesium diatomic rMgMg 3.891 3.591 -0.300
Ne2+ Neon dimer cation rNeNe 1.765 1.970 0.205
CaH Calcium monohydride rHCa 2.003 2.184 0.181
HClO4 perchloric acid rOCl 1.641 1.767 0.126
Be2 Beryllium diatomic rBeBe 2.460 2.338 -0.122
K2 Potassium dimer rKK 3.905 4.011 0.106
C12H8 biphenylene rCC 1.524 1.428 -0.096
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.124 0.094
SO2F2 Sulfuryl fluoride rFS 1.530 1.624 0.094
F2SO Thionyl Fluoride rFS 1.585 1.674 0.088
CO Carbon monoxide rCO 1.128 1.214 0.086
HClO4 perchloric acid rOCl 1.404 1.488 0.084
C12H8 biphenylene rCC 1.432 1.508 0.076
SF5Cl sulfur chloropentafluoride rFS 1.576 1.640 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.051 0.063
HClO4 perchloric acid rOCl 1.414 1.477 0.063
Li2 Lithium diatomic rLiLi 2.673 2.736 0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
SCl2 Sulfur dichloride rSCl 2.014 2.073 0.059
B2 Boron diatomic rBB 1.590 1.532 -0.058
SO2 Sulfur dioxide rSO 1.432 1.490 0.058
B2 Boron diatomic rBB 1.590 1.644 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.054
PBr3 Phosphorus tribromide rPBr 2.220 2.273 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
F2SO Thionyl Fluoride rOS 1.413 1.464 0.052
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.076 0.050
33 molecules.