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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/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C5H8 Cyclopentene rCH 1.085 2.142 1.057
C5H8 Cyclopentene rCC 1.518 2.351 0.833
C5H8 Cyclopentene rCC 1.350 1.503 0.153
C3H3NO Isoxazole rCH 1.075 1.417 0.342
C2H4O3 trioxolane124 rCN 1.303 2.180 0.877
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.403 0.304
C4H6 1-Methylcyclopropene rCH 1.085 4.200 3.115
C4H6 1-Methylcyclopropene rCH 1.087 3.407 2.320
C4H6 1-Methylcyclopropene rCC 1.476 2.252 0.776
C4H6 1-Methylcyclopropene rCH 1.087 1.826 0.739
C4H6 1-Methylcyclopropene rCH 1.098 1.775 0.677
C4H6 1-Methylcyclopropene rCH 1.098 1.755 0.657
C4H6 1-Methylcyclopropene rCH 1.070 1.503 0.433
C4H6 1-Methylcyclopropene rCC 1.515 1.091 -0.424
C4H6 1-Methylcyclopropene rCC 1.300 1.502 0.202
CH3SO2NH2 methanesulfonamide rCN 1.207 1.674 0.467
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
Ar2 Argon diatomic rArAr 3.758 5.992 2.234
Ar2+ Argon diatomic cation rArAr 2.320 2.515 0.195
BeH beryllium monohydride rBeH 1.343 1.159 -0.184
BeCl beryllium monochloride rBeCl 1.797 1.648 -0.149
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.283 0.243
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
HSSSH trisulfane rHS 1.344 2.066 0.723
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
Mg2 Magnesium diatomic rMgMg 3.891 3.608 -0.283
Al2 Aluminum diatomic rAlAl 2.701 2.487 -0.214
29 molecules.