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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 MP4=FULL/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.380 1.920
Mg2 Magnesium diatomic rMgMg 3.891 5.029 1.138
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.537 0.445
Be2 Beryllium diatomic rBeBe 2.460 2.050 -0.410
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.408 0.378
K2 Potassium dimer rKK 3.905 4.212 0.307
Cl2 Chlorine diatomic rClCl 1.988 2.285 0.297
SCl2 Sulfur dichloride rSCl 2.014 2.305 0.291
BeO beryllium oxide rBeO 1.331 1.606 0.275
PBr3 Phosphorus tribromide rPBr 2.220 2.455 0.235
As4 Arsenic tetramer rAsAs 2.435 2.662 0.227
SCl sulfur monochloride rSCl 1.975 2.195 0.220
SO2 Sulfur dioxide rSO 1.432 1.638 0.206
O2 Oxygen diatomic rOO 1.208 1.411 0.204
CaH Calcium monohydride rHCa 2.003 2.205 0.202
AsN Arsenic mononitride rNAs 1.618 1.787 0.168
AlCl Aluminum monochloride rAlCl 2.130 2.296 0.166
P2 Phosphorus diatomic rPP 1.893 2.054 0.161
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.181 0.155
F2SO Thionyl Fluoride rFS 1.585 1.737 0.151
SO Sulfur monoxide rSO 1.481 1.629 0.148
SO Sulfur monoxide rSO 1.481 1.629 0.148
Na2 Sodium diatomic rNaNa 3.079 3.225 0.146
F2SO Thionyl Fluoride rOS 1.413 1.553 0.140
SO Sulfur monoxide rOS 1.500 1.629 0.129
SO Sulfur monoxide rOS 1.500 1.629 0.129
BBr Boron monobromide rBBr 1.888 2.012 0.124
GaCl Gallium monochloride rClGa 2.202 2.320 0.118
H2O3 Hydrogen trioxide rOO 1.428 1.542 0.114
SF5Cl sulfur chloropentafluoride rFS 1.576 1.680 0.104
HOBr Hypobromous acid rBrO 1.834 1.936 0.102
Ne2+ Neon dimer cation rNeNe 1.765 1.674 -0.091
BeCl2 Beryllium chloride rBeCl 1.750 1.840 0.090
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
NaH sodium hydride rNaH 1.887 1.959 0.073
PO Phosphorus monoxide rPO 1.476 1.548 0.072
B2 Boron diatomic rBB 1.590 1.653 0.063
GaH Gallium monohydride rHGa 1.663 1.724 0.061
CH2PH H2CPH rCP 1.673 1.733 0.060
C4H8O2 Ethyl acetate rCO 1.345 1.402 0.057
BBr3 Boron tribromide rBBr 1.893 1.950 0.057
GaF Gallium monofluoride rFGa 1.774 1.718 -0.056
BF Boron monofluoride rBF 1.267 1.322 0.055
43 molecules.