return to home page

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
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.509 0.417
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
Mg2 Magnesium diatomic rMgMg 3.891 3.702 -0.189
CH3CH2O Ethoxy radical rCC 1.521 1.354 -0.167
Ne2 Neon dimer rNeNe 3.100 2.977 -0.123
AlN Aluminum nitride rNAl 1.786 1.675 -0.111
Be2 Beryllium diatomic rBeBe 2.460 2.540 0.080
BC boron monocarbide rBC 1.491 1.415 -0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.515 -0.075
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
CO Carbon monoxide rCO 1.128 1.196 0.068
BN boron nitride rBN 1.325 1.262 -0.063
BN boron nitride rBN 1.325 1.264 -0.061
C2 Carbon diatomic rCC 1.243 1.301 0.059
C3H5 Allyl radical rCC 1.428 1.375 -0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
B2 Boron diatomic rBB 1.590 1.642 0.052
Ne2+ Neon dimer cation rNeNe 1.765 1.815 0.050
26 molecules.