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IV.D.7. (XVIII.A.2.)

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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.520 0.407
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.516 0.403
Al2 Aluminum diatomic rAlAl 2.701 3.022 0.321
ONNO NO dimer rNN 2.236 1.933 -0.303
C4H8O2 1,3-Dioxane rCH 1.095 1.393 0.298
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Ne2 Neon dimer rNeNe 3.100 2.977 -0.123
AlN Aluminum nitride rNAl 1.786 1.675 -0.111
Na2+ sodium dimer cation rNaNa 3.540 3.634 0.094
ClF+ clorine monofluoride cation rFCl 1.448 1.536 0.088
B2 Boron diatomic rBB 1.590 1.515 -0.075
BN boron nitride rBN 1.325 1.264 -0.061
C2 Carbon diatomic rCC 1.243 1.301 0.059
B2 Boron diatomic rBB 1.590 1.642 0.052
15 molecules.