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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 B3LYP/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.236 4.808
C12H8 biphenylene rCC 1.370 2.885 1.515
C12H8 biphenylene rCC 1.372 2.446 1.074
Be2 Beryllium diatomic rBeBe 2.460 2.003 -0.457
Be2 Beryllium diatomic rBeBe 2.460 2.003 -0.457
Ne2 Neon dimer rNeNe 3.100 2.650 -0.450
C4H6O2 2,3-Butanedione rCH 1.114 1.555 0.441
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
Al2 Aluminum diatomic rAlAl 2.701 3.085 0.384
C4H8O2 1,3-Dioxane rCH 1.095 1.407 0.312
Si2 Silicon diatomic rSiSi 2.246 2.063 -0.183
CH3CH2O Ethoxy radical rCC 1.521 1.366 -0.155
ZnS Zinc sulfide rSZn 2.046 2.174 0.127
AlN Aluminum nitride rNAl 1.786 1.681 -0.106
C12H8 biphenylene rCC 1.524 1.422 -0.102
SOCl2 thionyl chloride rSCl 2.076 2.169 0.093
Ne2+ Neon dimer cation rNeNe 1.765 1.857 0.092
NaK Sodium Potassium rNaK 3.589 3.502 -0.087
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.117 0.087
HClO4 perchloric acid rOCl 1.641 1.720 0.079
BrF5 bromine pentafluoride rFBr 1.689 1.767 0.078
CO Carbon monoxide rCO 1.128 1.206 0.077
C12H8 biphenylene rCC 1.432 1.509 0.077
BC boron monocarbide rBC 1.491 1.417 -0.074
B2 Boron diatomic rBB 1.590 1.518 -0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
He2+ helium dimer cation rHeHe 1.081 1.150 0.070
Cl2 Chlorine diatomic rClCl 1.988 2.057 0.069
K2 Potassium dimer rKK 3.905 3.969 0.064
SCl2 Sulfur dichloride rSCl 2.014 2.078 0.064
SCl2 Sulfur dichloride rSCl 2.014 2.078 0.064
BrF3 Bromine trifluoride rFBr 1.721 1.784 0.063
C2 Carbon diatomic rCC 1.243 1.306 0.063
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
SO2F2 Sulfuryl fluoride rFS 1.530 1.591 0.061
SCl sulfur monochloride rSCl 1.975 2.035 0.060
BrCl Bromine monochloride rClBr 2.136 2.196 0.060
F2SO Thionyl Fluoride rFS 1.585 1.643 0.058
Cl2+ chlorine diatomic cation rClCl 1.892 1.947 0.056
GaCl Gallium monochloride rClGa 2.202 2.257 0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
GeCl Germanium monochloride rClGe 2.164 2.217 0.053
PBr3 Phosphorus tribromide rPBr 2.220 2.273 0.053
46 molecules.