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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 MP2=FULL/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H6O 2-Propen-1-ol rOH 0.960 4.042 3.082
C3H6O 2-Propen-1-ol rCH 1.092 3.482 2.390
C3H6O 2-Propen-1-ol rCH 1.091 2.730 1.639
C3H6O 2-Propen-1-ol rCH 1.078 2.481 1.403
C3H6O 2-Propen-1-ol rCH 1.102 2.348 1.246
C3H6O 2-Propen-1-ol rCH 1.096 2.083 0.987
C3H6O 2-Propen-1-ol rCO 1.428 2.074 0.646
C3H6O 2-Propen-1-ol rCC 1.337 1.945 0.608
C3H6O 2-Propen-1-ol rCC 1.502 0.961 -0.541
C3H3NO Isoxazole rCH 1.075 1.405 0.330
C4H10O Methyl propyl ether rCC 1.530 1.088 -0.442
C4H10O Methyl propyl ether rCH 1.099 1.407 0.308
C4H6 1-Methylcyclopropene rCH 1.085 4.196 3.111
C4H6 1-Methylcyclopropene rCH 1.087 3.391 2.304
C4H6 1-Methylcyclopropene rCC 1.476 2.245 0.769
C4H6 1-Methylcyclopropene rCH 1.087 1.822 0.735
C4H6 1-Methylcyclopropene rCH 1.098 1.769 0.671
C4H6 1-Methylcyclopropene rCH 1.098 1.753 0.655
C4H6 1-Methylcyclopropene rCC 1.515 1.084 -0.431
C4H6 1-Methylcyclopropene rCH 1.070 1.501 0.431
C4H6 1-Methylcyclopropene rCC 1.300 1.507 0.207
CH3SO2NH2 methanesulfonamide rCN 1.207 1.662 0.456
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
GaP Gallium monophosphide rPGa 2.450 2.182 -0.268
Ne2 Neon diatomic rNeNe 3.100 2.524 -0.576
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.261 0.221
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
HSSSH trisulfane rHS 1.344 2.065 0.721
S4 Sulfur tetramer rSS 2.155 2.589 0.434
AlP Aluminum monophosphide rAlP 2.400 2.189 -0.211
AlP Aluminum monophosphide rAlP 2.220 2.049 -0.171
Al2 Aluminum diatomic rAlAl 2.701 2.462 -0.239
32 molecules.