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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.277 4.849
C12H8 biphenylene rCC 1.370 2.911 1.541
C12H8 biphenylene rCC 1.372 2.470 1.098
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
Mg2 Magnesium diatomic rMgMg 3.891 3.497 -0.393
Al2 Aluminum diatomic rAlAl 2.701 3.086 0.385
Be2 Beryllium diatomic rBeBe 2.460 2.159 -0.301
B2 Boron diatomic rBB 1.590 1.391 -0.199
CH3CH2O Ethoxy radical rCC 1.521 1.357 -0.164
Si2 Silicon diatomic rSiSi 2.246 2.084 -0.162
Ne2+ Neon dimer cation rNeNe 1.765 1.924 0.159
HClO4 perchloric acid rOCl 1.641 1.778 0.137
SO2F2 Sulfuryl fluoride rFS 1.530 1.640 0.110
F2SO Thionyl Fluoride rFS 1.585 1.688 0.103
HClO4 perchloric acid rOCl 1.404 1.499 0.095
BrF5 bromine pentafluoride rFBr 1.689 1.782 0.093
CO Carbon monoxide rCO 1.128 1.220 0.092
C12H8 biphenylene rCC 1.524 1.438 -0.086
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.113 0.083
AlN Aluminum nitride rNAl 1.786 1.704 -0.083
SiF2 Silicon difluoride rFSi 1.590 1.672 0.082
AlCl Aluminum monochloride rAlCl 2.130 2.210 0.080
C12H8 biphenylene rCC 1.432 1.508 0.076
BrF3 Bromine trifluoride rFBr 1.721 1.796 0.075
HClO4 perchloric acid rOCl 1.414 1.488 0.074
SF5Cl sulfur chloropentafluoride rFS 1.576 1.649 0.073
PF phosphorus monofluoride rPF 1.593 1.664 0.072
Li2 Lithium diatomic rLiLi 2.673 2.742 0.069
B2 Boron diatomic rBB 1.590 1.658 0.068
GaCl Gallium monochloride rClGa 2.202 2.268 0.066
F2SO Thionyl Fluoride rOS 1.413 1.477 0.065
BrF5 bromine pentafluoride rFBr 1.774 1.838 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO2F2 Sulfuryl fluoride rOS 1.405 1.468 0.063
SO Sulfur monoxide rSO 1.481 1.543 0.062
SO Sulfur monoxide rSO 1.481 1.543 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.087 0.061
GeF Germanium monofluoride rFGe 1.745 1.806 0.061
AsF Arsenic monofluoride rFAs 1.736 1.796 0.060
BrF3 Bromine trifluoride rFBr 1.810 1.869 0.059
Si2 Silicon diatomic rSiSi 2.246 2.304 0.058
GeCl Germanium monochloride rClGe 2.164 2.222 0.058
PO Phosphorus monoxide rPO 1.476 1.532 0.057
GaF Gallium monofluoride rFGa 1.774 1.831 0.056
SCl2 Sulfur dichloride rSCl 2.014 2.069 0.055
PBr3 Phosphorus tribromide rPBr 2.220 2.276 0.055
S2 Sulfur diatomic rSS 1.889 1.944 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
AsF Arsenic monofluoride rFAs 1.736 1.791 0.055
BrCl Bromine monochloride rClBr 2.136 2.187 0.051
SCl sulfur monochloride rSCl 1.975 2.025 0.050
53 molecules.