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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 QCISD(T)/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 4.532 0.642
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.530 0.438
Be2 Beryllium diatomic rBeBe 2.460 2.054 -0.406
Al2 Aluminum diatomic rAlAl 2.701 3.026 0.325
Be2 Beryllium diatomic rBeBe 2.460 2.611 0.151
Na2 Sodium diatomic rNaNa 3.079 3.203 0.125
Si2 Silicon diatomic rSiSi 2.246 2.134 -0.112
C2 Carbon diatomic rCC 1.243 1.343 0.100
CO Carbon monoxide rCO 1.128 1.228 0.100
SO2F2 Sulfuryl fluoride rFS 1.530 1.613 0.083
AlCl Aluminum monochloride rAlCl 2.130 2.211 0.081
F2SO Thionyl Fluoride rFS 1.585 1.665 0.079
NaLi lithium sodium rLiNa 2.889 2.968 0.079
B2 Boron diatomic rBB 1.590 1.666 0.076
B2 Boron diatomic rBB 1.590 1.665 0.075
SO Sulfur monoxide rSO 1.481 1.556 0.075
SO Sulfur monoxide rSO 1.481 1.556 0.075
PF+ phosphorus monofluoride cation rFP 1.500 1.575 0.075
Cl2 Chlorine diatomic rClCl 1.988 2.062 0.075
S2 Sulfur diatomic rSS 1.889 1.963 0.074
SCl sulfur monochloride rSCl 1.975 2.048 0.072
BeCl2 Beryllium chloride rBeCl 1.750 1.821 0.071
Cl2+ chlorine diatomic cation rClCl 1.892 1.961 0.070
PF phosphorus monofluoride rPF 1.593 1.661 0.068
SO2 Sulfur dioxide rSO 1.432 1.500 0.068
SCl2 Sulfur dichloride rSCl 2.014 2.081 0.067
NCl nitrogen monochloride rNCl 1.611 1.677 0.066
PO- phosphorus monoxide anion rOP 1.540 1.605 0.065
Se2 Selenium diatomic rSeSe 2.166 2.231 0.065
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.094 0.064
GaCl Gallium monochloride rClGa 2.202 2.266 0.064
GeCl Germanium monochloride rClGe 2.164 2.226 0.062
SO Sulfur monoxide rSO 1.481 1.541 0.060
SO Sulfur monoxide rSO 1.481 1.541 0.060
SeO Selenium monoxide rSeO 1.639 1.698 0.059
F2SO Thionyl Fluoride rOS 1.413 1.471 0.058
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.083 0.057
SO Sulfur monoxide rOS 1.500 1.556 0.056
SO Sulfur monoxide rOS 1.500 1.556 0.056
SO+ sulfur monoxide cation rOS 1.424 1.479 0.055
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
SO2F2 Sulfuryl fluoride rOS 1.405 1.458 0.053
S2+ sulfur dimer cation rSS 1.825 1.878 0.053
PCl phosphorus chloride rPCl 2.018 2.070 0.053
PBr3 Phosphorus tribromide rPBr 2.220 2.273 0.053
45 molecules.