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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 QCISD/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.228 4.800
C12H8 biphenylene rCC 1.370 2.891 1.521
C12H8 biphenylene rCC 1.372 2.447 1.075
Mg2 Magnesium diatomic rMgMg 3.891 4.547 0.657
Ne2 Neon dimer rNeNe 3.100 2.534 -0.566
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
Al2 Aluminum diatomic rAlAl 2.701 2.974 0.272
Be2 Beryllium diatomic rBeBe 2.460 2.683 0.223
Si2 Silicon diatomic rSiSi 2.246 2.086 -0.160
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
NaK Sodium Potassium rNaK 3.589 3.451 -0.138
K2 Potassium dimer rKK 3.905 4.043 0.138
N2O3 Dinitrogen trioxide rNN 1.864 1.734 -0.130
C12H8 biphenylene rCC 1.524 1.425 -0.099
CaH Calcium monohydride rHCa 2.003 2.099 0.097
CaH Calcium monohydride rHCa 2.003 2.099 0.097
CaCl calcium monochloride rClCa 2.437 2.527 0.090
Na2 Sodium diatomic rNaNa 3.079 3.168 0.089
AlN Aluminum nitride rNAl 1.786 1.699 -0.088
CO Carbon monoxide rCO 1.128 1.210 0.082
C12H8 biphenylene rCC 1.432 1.510 0.078
C2 Carbon diatomic rCC 1.243 1.317 0.075
BN boron nitride rBN 1.325 1.254 -0.071
BN boron nitride rBN 1.325 1.254 -0.071
B2 Boron diatomic rBB 1.590 1.525 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
NaLi lithium sodium rLiNa 2.889 2.950 0.061
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
As4 Arsenic tetramer rAsAs 2.435 2.384 -0.051
Ne2+ Neon dimer cation rNeNe 1.765 1.714 -0.051
32 molecules.