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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 B1B95/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.181 0.193
SO2 Sulfur dioxide rSO 1.432 1.604 0.172
ICl Iodine monochloride rClI 2.321 2.473 0.152
IBr Iodine monobromide rBrI 2.469 2.605 0.136
Na2 Sodium diatomic rNaNa 3.079 3.174 0.095
IF Iodine monofluoride rFI 1.910 2.004 0.094
HFCO formyl fluoride rCF 1.338 1.404 0.066
AlF3 Aluminum trifluoride rAlF 1.630 1.691 0.061
DS Mercapto-d rSD 1.341 1.400 0.059
BF Boron monofluoride rBF 1.267 1.323 0.057
DCl Hydrochloric acid-d rDCl 1.275 1.330 0.055
D2S Hydrogen sulfide-d2 rDS 1.336 1.391 0.054
HCl Hydrogen chloride rHCl 1.275 1.329 0.054
O2+ diatomic oxygen cation rOO 1.116 1.169 0.052
14 molecules.