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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 TPSSh/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.432 0.357
C4H10O Methyl propyl ether rCC 1.530 1.098 -0.432
C4H10O Methyl propyl ether rCH 1.099 1.462 0.363
CaO Calcium monoxide rOCa 1.822 2.045 0.223
CFCl chlorofluoromethylene rCCl 1.714 1.835 0.121
C4H6 1-Methylcyclopropene rCH 1.085 4.215 3.130
C4H6 1-Methylcyclopropene rCH 1.087 3.446 2.359
C4H6 1-Methylcyclopropene rCC 1.476 2.276 0.800
C4H6 1-Methylcyclopropene rCH 1.087 1.841 0.754
C4H6 1-Methylcyclopropene rCH 1.098 1.787 0.689
C4H6 1-Methylcyclopropene rCH 1.098 1.770 0.672
C4H6 1-Methylcyclopropene rCH 1.070 1.538 0.468
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
C4H6 1-Methylcyclopropene rCC 1.300 1.536 0.236
CH3SO2NH2 methanesulfonamide rCN 1.207 1.654 0.447
OH- hydroxide anion rOH 0.964 1.065 0.101
O2 Oxygen diatomic rOO 1.208 1.309 0.102
He2+ helium diatomic cation rHeHe 1.081 1.230 0.149
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
NCl nitrogen monochloride rNCl 1.611 1.715 0.104
NaLi lithium sodium rLiNa 2.889 2.992 0.103
Ar2+ Argon diatomic cation rArAr 2.320 2.625 0.305
Ar2 Argon diatomic rArAr 3.758 3.907 0.149
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
Be2 Beryllium diatomic rBeBe 2.460 2.579 0.119
CaH Calcium monohydride rCaH 2.003 2.173 0.170
S4 Sulfur tetramer rSS 2.155 2.619 0.464
CaS Calcium sulfide rSCa 2.318 2.535 0.218
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
Mg2 Magnesium diatomic rMgMg 3.891 3.359 -0.532
CaC Calcium monocarbide rCCa 2.302 2.452 0.151
ZnCN Zinc monocyanide rCZn 1.950 1.823 -0.127
34 molecules.