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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 B1B95/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.207 4.779
C12H8 biphenylene rCC 1.370 2.880 1.510
C12H8 biphenylene rCC 1.372 2.439 1.067
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.347 0.917
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
Al2 Aluminum diatomic rAlAl 2.701 3.028 0.327
C4H8O2 1,3-Dioxane rCH 1.095 1.395 0.300
ONNO NO dimer rNN 2.236 1.953 -0.283
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
Mg2 Magnesium diatomic rMgMg 3.891 3.679 -0.212
Mg2 Magnesium diatomic rMgMg 3.891 3.679 -0.212
Si2 Silicon diatomic rSiSi 2.246 2.049 -0.197
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
He2+ helium dimer cation rHeHe 1.081 1.219 0.138
B2 Boron diatomic rBB 1.590 1.467 -0.123
B2 Boron diatomic rBB 1.590 1.467 -0.123
CaCl calcium monochloride rClCa 2.437 2.553 0.117
CaH Calcium monohydride rHCa 2.003 2.117 0.114
CaH Calcium monohydride rHCa 2.003 2.115 0.112
AlN Aluminum nitride rNAl 1.786 1.677 -0.109
C12H8 biphenylene rCC 1.524 1.416 -0.108
Ne2 Neon dimer rNeNe 3.100 2.994 -0.106
FO2 Dioxygen monofluoride rFO 1.649 1.547 -0.102
Be2 Beryllium diatomic rBeBe 2.460 2.554 0.094
CuO Copper Monoxide rCuO 1.724 1.632 -0.093
CO Carbon monoxide rCO 1.128 1.208 0.080
CuF Copper monofluoride rCuF 1.745 1.666 -0.079
NaK Sodium Potassium rNaK 3.589 3.513 -0.076
PCl5 Phosphorus pentachloride rPCl 2.214 2.141 -0.073
BC boron monocarbide rBC 1.491 1.420 -0.071
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
Li2 Lithium diatomic rLiLi 2.673 2.741 0.068
Li2 Lithium diatomic rLiLi 2.673 2.741 0.068
B2 Boron diatomic rBB 1.590 1.522 -0.068
B2 Boron diatomic rBB 1.590 1.522 -0.068
C12H8 biphenylene rCC 1.432 1.500 0.068
C2 Carbon diatomic rCC 1.243 1.310 0.067
K2 Potassium dimer rKK 3.905 3.970 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
CaF Calcuium monofluoride rFCa 1.967 2.030 0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
N2O3 Dinitrogen trioxide rNN 1.864 1.805 -0.059
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
BN boron nitride rBN 1.325 1.270 -0.055
B2 Boron diatomic rBB 1.590 1.644 0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
FNO Nitrosyl fluoride rNF 1.512 1.459 -0.053
CuCl Copper monochloride rCuCl 2.051 1.999 -0.052
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.509 -0.051
KCl Potassium Chloride rKCl 2.667 2.717 0.051
58 molecules.