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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 PBE1PBE/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.428 0.353
C4H10O Methyl propyl ether rCC 1.530 1.097 -0.433
C4H10O Methyl propyl ether rCH 1.099 1.444 0.345
CaO Calcium monoxide rOCa 1.822 2.037 0.215
C4H6 1-Methylcyclopropene rCH 1.085 4.204 3.119
C4H6 1-Methylcyclopropene rCH 1.087 3.426 2.339
C4H6 1-Methylcyclopropene rCC 1.476 2.269 0.793
C4H6 1-Methylcyclopropene rCH 1.087 1.838 0.751
C4H6 1-Methylcyclopropene rCH 1.098 1.784 0.686
C4H6 1-Methylcyclopropene rCH 1.098 1.767 0.669
C4H6 1-Methylcyclopropene rCH 1.070 1.528 0.458
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
C4H6 1-Methylcyclopropene rCC 1.300 1.528 0.228
CH3SO2NH2 methanesulfonamide rCN 1.207 1.635 0.428
NaF sodium fluoride rNaF 1.926 1.823 -0.103
He2+ helium diatomic cation rHeHe 1.081 1.225 0.145
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
Ar2+ Argon diatomic cation rArAr 2.320 2.585 0.265
Ar2 Argon diatomic rArAr 3.758 3.644 -0.114
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.266 0.226
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
Be2 Beryllium diatomic rBeBe 2.460 2.582 0.122
CaH Calcium monohydride rCaH 2.003 2.171 0.168
CaS Calcium sulfide rSCa 2.318 2.527 0.210
AlP Aluminum monophosphide rAlP 2.400 2.204 -0.196
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
Na2 Sodium diatomic rNaNa 3.079 2.316 -0.763
K2 Potassium diatomic rKK 3.905 4.040 0.135
Mg2 Magnesium diatomic rMgMg 3.891 3.347 -0.543
CaC Calcium monocarbide rCCa 2.302 2.442 0.140
ZnCN Zinc monocyanide rCZn 1.950 1.828 -0.122
31 molecules.