return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 CCSD/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.276 0.288
IBr Iodine monobromide rBrI 2.469 2.731 0.262
Na2 Sodium diatomic rNaNa 3.079 3.333 0.255
ICl Iodine monochloride rClI 2.321 2.551 0.231
SO2 Sulfur dioxide rSO 1.432 1.627 0.195
F2 Fluorine diatomic rFF 1.412 1.525 0.113
BF Boron monofluoride rBF 1.267 1.374 0.107
IF Iodine monofluoride rFI 1.910 2.016 0.106
O2 Oxygen diatomic rOO 1.208 1.287 0.080
LiH Lithium Hydride rLiH 1.595 1.665 0.070
AlF3 Aluminum trifluoride rAlF 1.630 1.697 0.067
NO Nitric oxide rNO 1.154 1.220 0.066
BF3 Borane, trifluoro- rBF 1.307 1.367 0.060
H2CO Formaldehyde rCO 1.205 1.260 0.055
C3H6 Cyclopropane rCC 1.501 1.554 0.053
15 molecules.