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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 B1B95/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.198 4.770
C12H8 biphenylene rCC 1.370 2.876 1.506
C12H8 biphenylene rCC 1.372 2.435 1.063
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.346 0.916
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.519 0.406
Al2 Aluminum diatomic rAlAl 2.701 3.052 0.350
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
Al2 Aluminum diatomic rAlAl 2.701 2.477 -0.224
Mg2 Magnesium diatomic rMgMg 3.891 3.684 -0.207
Mg2 Magnesium diatomic rMgMg 3.891 3.684 -0.207
Si2 Silicon diatomic rSiSi 2.246 2.045 -0.201
Ne2 Neon dimer rNeNe 3.100 2.922 -0.178
CH3CH2O Ethoxy radical rCC 1.521 1.355 -0.166
FO2 Dioxygen monofluoride rFO 1.649 1.802 0.153
AlN Aluminum nitride rNAl 1.786 1.674 -0.112
C12H8 biphenylene rCC 1.524 1.414 -0.110
ZnS Zinc sulfide rSZn 2.046 2.144 0.098
Be2 Beryllium diatomic rBeBe 2.460 2.547 0.087
ClFO3 Perchloryl fluoride rFCl 1.598 1.681 0.083
Ne2+ Neon dimer cation rNeNe 1.765 1.846 0.081
BC boron monocarbide rBC 1.491 1.417 -0.074
B2 Boron diatomic rBB 1.590 1.517 -0.073
B2 Boron diatomic rBB 1.590 1.517 -0.073
NaK Sodium Potassium rNaK 3.589 3.516 -0.073
CO Carbon monoxide rCO 1.128 1.200 0.071
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.511 -0.069
K2 Potassium dimer rKK 3.905 3.974 0.069
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.069
He2+ helium dimer cation rHeHe 1.081 1.149 0.068
C12H8 biphenylene rCC 1.432 1.499 0.067
ClNO2 Nitryl chloride rNCl 1.840 1.905 0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.486 -0.064
BN boron nitride rBN 1.325 1.262 -0.063
C2 Carbon diatomic rCC 1.243 1.305 0.062
BN boron nitride rBN 1.325 1.263 -0.062
ClS2 Sulfur chloride rSCl 2.071 2.130 0.059
BrF5 bromine pentafluoride rFBr 1.689 1.748 0.059
PCl5 Phosphorus pentachloride rPCl 2.214 2.157 -0.057
C5H10 2-Pentene, (E)- rCC 1.576 1.519 -0.057
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
B2 Boron diatomic rBB 1.590 1.644 0.054
B2 Boron diatomic rBB 1.590 1.644 0.054
SOCl2 thionyl chloride rSCl 2.076 2.128 0.052
BHCl2 Borane, dichloro- rBH 1.130 1.182 0.052
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.509 -0.051
CH3O Methoxy radical rCO 1.405 1.354 -0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.355 -0.050
53 molecules.