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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 SVWN/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.407 0.332
C4H10O Methyl propyl ether rCC 1.530 1.101 -0.429
C4H10O Methyl propyl ether rCH 1.099 1.391 0.292
C4H6 1-Methylcyclopropene rCH 1.085 4.206 3.121
C4H6 1-Methylcyclopropene rCH 1.087 3.385 2.298
C4H6 1-Methylcyclopropene rCC 1.476 2.253 0.777
C4H6 1-Methylcyclopropene rCH 1.087 1.839 0.752
C4H6 1-Methylcyclopropene rCH 1.098 1.788 0.690
C4H6 1-Methylcyclopropene rCH 1.098 1.761 0.663
C4H6 1-Methylcyclopropene rCH 1.070 1.495 0.425
C4H6 1-Methylcyclopropene rCC 1.515 1.099 -0.416
C4H6 1-Methylcyclopropene rCC 1.300 1.495 0.195
CH3SO2NH2 methanesulfonamide rCN 1.207 1.662 0.455
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
ClOOCl Dichlorine dioxide rOO 1.426 1.276 -0.150
ClOOCl Dichlorine dioxide rOCl 1.704 1.816 0.111
Ar2 Argon diatomic rArAr 3.758 3.391 -0.367
Ar2+ Argon diatomic cation rArAr 2.320 2.462 0.142
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.254 0.214
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.072 -0.168
HSSSH trisulfane rHS 1.344 2.055 0.711
S4 Sulfur tetramer rSS 2.155 2.260 0.105
AlP Aluminum monophosphide rAlP 2.400 2.199 -0.201
AlP Aluminum monophosphide rAlP 2.220 2.066 -0.154
Na2 Sodium diatomic rNaNa 3.079 2.969 -0.110
Mg2 Magnesium diatomic rMgMg 3.891 3.373 -0.518
26 molecules.