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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 CCSD(T)=FULL/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 4.885 0.995
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.528 0.436
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
Ne2 Neon dimer rNeNe 3.100 2.746 -0.354
Be2 Beryllium diatomic rBeBe 2.460 2.611 0.151
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
Na2 Sodium diatomic rNaNa 3.079 3.211 0.133
ONNO NO dimer rNN 2.236 2.355 0.118
CO Carbon monoxide rCO 1.128 1.222 0.094
HClO4 perchloric acid rOCl 1.641 1.722 0.081
SO2F2 Sulfuryl fluoride rFS 1.530 1.604 0.074
BrO Bromine monoxide rOBr 1.718 1.792 0.074
HClO4 perchloric acid rOCl 1.404 1.473 0.069
B2 Boron diatomic rBB 1.590 1.657 0.067
Cl2 Chlorine diatomic rClCl 1.988 2.054 0.066
Cl2 Chlorine diatomic rClCl 1.988 2.054 0.066
ClF Chlorine monofluoride rFCl 1.628 1.694 0.066
NaLi lithium sodium rLiNa 2.889 2.955 0.066
F2SO Thionyl Fluoride rFS 1.585 1.650 0.065
SCl sulfur monochloride rSCl 1.975 2.038 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
AlN Aluminum nitride rNAl 1.786 1.845 0.059
SCl2 Sulfur dichloride rSCl 2.014 2.072 0.058
SF Monosulfur monofluoride rSF 1.599 1.657 0.058
AlF Aluminum monofluoride rAlF 1.654 1.711 0.057
HN3 hydrogen azide rNH 0.975 1.029 0.054
SO2 Sulfur dioxide rSO 1.432 1.486 0.053
H2S2 HSSH rSS 2.056 2.109 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
ClO Monochlorine monoxide rClO 1.596 1.648 0.052
ClO Monochlorine monoxide rClO 1.596 1.648 0.052
Al2 Aluminum diatomic rAlAl 2.701 2.752 0.051
HOBr Hypobromous acid rBrO 1.834 1.884 0.050
AlCl Aluminum monochloride rAlCl 2.130 2.180 0.050
38 molecules.