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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 QCISD(T)=FULL/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.780 -0.809
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.421 0.334
C3H3NO Oxazole rCH 1.075 1.402 0.327
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
Ar2 Argon dimer rArAr 3.758 4.059 0.301
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.522 0.297
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
C5H8O Cyclopentanone rCH 1.095 1.224 0.129
C3H3NO Oxazole rCN 1.395 1.301 -0.094
ClF3 Chlorine trifluoride rFCl 1.697 1.784 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.784 0.087
C2 Carbon diatomic rCC 1.243 1.326 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
B2 Boron diatomic rBB 1.590 1.530 -0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.052
30 molecules.