return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 MP4/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CHNOH Acetaldoxime rNO 1.408 1.517 0.109
O2 Oxygen diatomic rOO 1.208 1.362 0.154
HNO2 Nitrous acid rNO 1.442 1.552 0.110
Na2 Sodium diatomic rNaNa 3.079 3.182 0.103
4 molecules.