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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 HSEh1PBE/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.421 0.346
C4H10O Methyl propyl ether rCC 1.530 1.100 -0.430
C4H10O Methyl propyl ether rCH 1.099 1.405 0.306
C4H6 1-Methylcyclopropene rCH 1.085 4.222 3.137
C4H6 1-Methylcyclopropene rCH 1.087 3.419 2.332
C4H6 1-Methylcyclopropene rCC 1.476 2.264 0.788
C4H6 1-Methylcyclopropene rCH 1.087 1.836 0.749
C4H6 1-Methylcyclopropene rCH 1.098 1.787 0.689
C4H6 1-Methylcyclopropene rCH 1.098 1.767 0.669
C4H6 1-Methylcyclopropene rCH 1.070 1.507 0.437
C4H6 1-Methylcyclopropene rCC 1.515 1.099 -0.416
C4H6 1-Methylcyclopropene rCC 1.300 1.507 0.207
CH3SO2NH2 methanesulfonamide rCN 1.207 1.698 0.491
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
ClOOCl Dichlorine dioxide rOO 1.426 1.321 -0.105
Ar2+ Argon diatomic cation rArAr 2.320 2.529 0.209
Ar2 Argon diatomic rArAr 3.758 3.949 0.191
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.302 0.262
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
HSSSH trisulfane rHS 1.344 2.080 0.737
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.220 2.097 -0.123
Mg2 Magnesium diatomic rMgMg 3.891 3.571 -0.320
23 molecules.