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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)/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.838 1.868
Mg2 Magnesium diatomic rMgMg 3.891 4.949 1.058
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.051 -0.409
Ne2 Neon dimer rNeNe 3.100 2.746 -0.354
Al2 Aluminum diatomic rAlAl 2.701 3.048 0.347
Be2 Beryllium diatomic rBeBe 2.460 2.609 0.149
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
Si2 Silicon diatomic rSiSi 2.246 2.131 -0.115
CO Carbon monoxide rCO 1.128 1.227 0.099
C2 Carbon diatomic rCC 1.243 1.341 0.099
HClO4 perchloric acid rOCl 1.641 1.727 0.086
SOCl2 thionyl chloride rSCl 2.076 2.158 0.082
BrO Bromine monoxide rOBr 1.718 1.798 0.080
NaLi lithium sodium rLiNa 2.889 2.968 0.079
SO2F2 Sulfuryl fluoride rFS 1.530 1.607 0.077
SO Sulfur monoxide rSO 1.481 1.554 0.073
SO Sulfur monoxide rSO 1.481 1.554 0.073
HClO4 perchloric acid rOCl 1.404 1.477 0.073
B2 Boron diatomic rBB 1.590 1.662 0.072
B2 Boron diatomic rBB 1.590 1.662 0.072
S2 Sulfur diatomic rSS 1.889 1.961 0.071
PF+ phosphorus monofluoride cation rFP 1.500 1.572 0.071
NCl nitrogen monochloride rNCl 1.611 1.681 0.070
F2SO Thionyl Fluoride rFS 1.585 1.654 0.068
H2SO4 Sulfuric acid rSO 1.574 1.641 0.067
Cl2 Chlorine diatomic rClCl 1.988 2.055 0.067
SiF2 Silicon difluoride rFSi 1.590 1.657 0.067
SCl sulfur monochloride rSCl 1.975 2.040 0.065
PO- phosphorus monoxide anion rOP 1.540 1.605 0.065
BeCl2 Beryllium chloride rBeCl 1.750 1.814 0.064
SeO Selenium monoxide rSeO 1.639 1.703 0.064
AlN Aluminum nitride rNAl 1.786 1.848 0.062
Cl2+ chlorine diatomic cation rClCl 1.892 1.953 0.061
Se2 Selenium diatomic rSeSe 2.166 2.227 0.061
PF phosphorus monofluoride rPF 1.593 1.653 0.060
SCl2 Sulfur dichloride rSCl 2.014 2.074 0.060
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.089 0.059
SO2 Sulfur dioxide rSO 1.432 1.490 0.057
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
SO Sulfur monoxide rOS 1.500 1.554 0.054
SO Sulfur monoxide rOS 1.500 1.554 0.054
Li2O dilithium oxide rLiO 1.606 1.659 0.053
AlCl Aluminum monochloride rAlCl 2.130 2.183 0.053
HClO4 perchloric acid rOCl 1.414 1.467 0.053
CaH Calcium monohydride rHCa 2.003 2.054 0.052
HOBr Hypobromous acid rBrO 1.834 1.886 0.052
Si2 Silicon diatomic rSiSi 2.246 2.297 0.051
51 molecules.