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 B3PW91/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.221 4.793
C12H8 biphenylene rCC 1.370 2.883 1.513
C12H8 biphenylene rCC 1.372 2.442 1.070
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
Al2 Aluminum diatomic rAlAl 2.701 3.062 0.360
C4H8O2 1,3-Dioxane rCH 1.095 1.401 0.306
Mg2 Magnesium diatomic rMgMg 3.891 3.609 -0.281
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
K2 Potassium dimer rKK 3.905 4.022 0.117
AlN Aluminum nitride rNAl 1.786 1.676 -0.110
C12H8 biphenylene rCC 1.524 1.419 -0.105
ZnS Zinc sulfide rSZn 2.046 2.148 0.101
Ne2+ Neon dimer cation rNeNe 1.765 1.862 0.097
Si2 Silicon diatomic rSiSi 2.246 2.158 -0.088
BC boron monocarbide rBC 1.491 1.418 -0.073
CO Carbon monoxide rCO 1.128 1.201 0.073
C12H8 biphenylene rCC 1.432 1.504 0.072
B2 Boron diatomic rBB 1.590 1.520 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
BrF5 bromine pentafluoride rFBr 1.689 1.757 0.068
He2+ helium dimer cation rHeHe 1.081 1.144 0.064
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
C2 Carbon diatomic rCC 1.243 1.306 0.064
SOCl2 thionyl chloride rSCl 2.076 2.140 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.063
GaCl3 Gallium trichloride rClGa 2.180 2.118 -0.062
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
HClO4 perchloric acid rOCl 1.641 1.697 0.056
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
BrF3 Bromine trifluoride rFBr 1.721 1.774 0.053
SO2F2 Sulfuryl fluoride rFS 1.530 1.582 0.052
39 molecules.