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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 B3PW91/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.418 0.343
C4H10O Methyl propyl ether rCC 1.530 1.094 -0.436
C4H10O Methyl propyl ether rCH 1.099 1.405 0.306
CaO Calcium monoxide rOCa 1.822 2.119 0.297
C4H6 1-Methylcyclopropene rCH 1.085 4.203 3.118
C4H6 1-Methylcyclopropene rCH 1.087 3.409 2.322
C4H6 1-Methylcyclopropene rCC 1.476 2.254 0.778
C4H6 1-Methylcyclopropene rCH 1.087 1.827 0.740
C4H6 1-Methylcyclopropene rCH 1.098 1.777 0.679
C4H6 1-Methylcyclopropene rCH 1.098 1.758 0.660
C4H6 1-Methylcyclopropene rCH 1.070 1.504 0.434
C4H6 1-Methylcyclopropene rCC 1.515 1.092 -0.423
C4H6 1-Methylcyclopropene rCC 1.300 1.503 0.203
CH3SO2NH2 methanesulfonamide rCN 1.207 1.694 0.487
CaBr2 Calcium dibromide rCaBr 2.616 2.738 0.122
CaBr Calcium monobromide rCaBr 2.594 2.788 0.195
LiK Lithium Potassium rLiK 3.270 3.411 0.141
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
Ne2+ Neon diatomic cation rNeNe 1.765 1.871 0.106
ClOOCl Dichlorine dioxide rOO 1.426 1.316 -0.110
Ar2 Argon diatomic rArAr 3.758 6.055 2.297
Ar2+ Argon diatomic cation rArAr 2.320 2.578 0.258
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.285 0.245
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
HSSSH trisulfane rHS 1.344 2.087 0.743
Be2 Beryllium diatomic rBeBe 2.460 2.354 -0.106
CaH Calcium monohydride rCaH 2.003 2.167 0.164
CaS Calcium sulfide rSCa 2.318 2.562 0.244
AlP Aluminum monophosphide rAlP 2.400 2.221 -0.179
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
K2 Potassium diatomic rKK 3.905 4.026 0.121
CaC Calcium monocarbide rCCa 2.302 2.498 0.196
32 molecules.