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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 MP2=FULL/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.202 4.774
C12H8 biphenylene rCC 1.370 2.885 1.515
C12H8 biphenylene rCC 1.372 2.442 1.070
Ne2 Neon dimer rNeNe 3.100 2.527 -0.573
Be2 Beryllium diatomic rBeBe 2.460 2.006 -0.454
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.519 0.406
C4H8O2 1,3-Dioxane rCH 1.095 1.396 0.301
Al2 Aluminum diatomic rAlAl 2.701 2.960 0.258
Cu2 Copper dimer rCuCu 2.220 1.984 -0.236
B2 Boron diatomic rBB 1.590 1.379 -0.211
Si2 Silicon diatomic rSiSi 2.246 2.058 -0.188
NaK Sodium Potassium rNaK 3.589 3.415 -0.174
Be2 Beryllium diatomic rBeBe 2.460 2.624 0.164
AlN Aluminum nitride rNAl 1.786 1.624 -0.162
CH3CH2O Ethoxy radical rCC 1.521 1.374 -0.147
FO Oxygen monofluoride rFO 1.354 1.499 0.144
CuF Copper monofluoride rCuF 1.745 1.617 -0.127
CuCl Copper monochloride rCuCl 2.051 1.938 -0.114
ZnS Zinc sulfide rSZn 2.046 2.159 0.112
BC boron monocarbide rBC 1.491 1.379 -0.112
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.109
C12H8 biphenylene rCC 1.524 1.417 -0.107
K2 Potassium dimer rKK 3.905 4.000 0.095
CuH Copper monohydride rHCu 1.463 1.368 -0.095
CuH Copper monohydride rHCu 1.463 1.368 -0.095
CaCl calcium monochloride rClCa 2.437 2.521 0.084
CaH Calcium monohydride rHCa 2.003 2.086 0.084
CaH Calcium monohydride rHCa 2.003 2.086 0.084
Na2 Sodium diatomic rNaNa 3.079 2.996 -0.083
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.083
As4 Arsenic tetramer rAsAs 2.435 2.360 -0.075
B2 Boron diatomic rBB 1.590 1.516 -0.074
C2 Carbon diatomic rCC 1.243 1.316 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
CuO Copper Monoxide rCuO 1.724 1.655 -0.069
C12H8 biphenylene rCC 1.432 1.499 0.067
NaLi lithium sodium rLiNa 2.889 2.822 -0.067
C3H5 Allyl radical rCC 1.428 1.370 -0.058
CBrCl3 Methane, bromotrichloro- rCBr 1.944 1.891 -0.053
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.880 -0.050
43 molecules.