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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(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.194 4.766
C12H8 biphenylene rCC 1.370 2.877 1.507
C12H8 biphenylene rCC 1.372 2.435 1.063
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.349 0.919
Ne2 Neon dimer rNeNe 3.100 2.584 -0.516
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
C4H6O2 2,3-Butanedione rCH 1.114 1.540 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.520 0.407
Al2 Aluminum diatomic rAlAl 2.701 3.019 0.317
C4H8O2 1,3-Dioxane rCH 1.095 1.392 0.297
Mg2 Magnesium diatomic rMgMg 3.891 3.642 -0.248
Mg2 Magnesium diatomic rMgMg 3.891 3.642 -0.248
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
CH3CH2O Ethoxy radical rCC 1.521 1.354 -0.167
AlN Aluminum nitride rNAl 1.786 1.665 -0.121
C12H8 biphenylene rCC 1.524 1.415 -0.109
FO2 Dioxygen monofluoride rFO 1.649 1.544 -0.105
Si2 Silicon diatomic rSiSi 2.246 2.148 -0.098
CuO Copper Monoxide rCuO 1.724 1.629 -0.095
CuCl Copper monochloride rCuCl 2.051 1.956 -0.095
PCl5 Phosphorus pentachloride rPCl 2.214 2.123 -0.091
CuF Copper monofluoride rCuF 1.745 1.658 -0.087
CaH Calcium monohydride rHCa 2.003 2.083 0.081
NaK Sodium Potassium rNaK 3.589 3.508 -0.081
CaH Calcium monohydride rHCa 2.003 2.082 0.080
As4 Arsenic tetramer rAsAs 2.435 2.356 -0.079
GaCl3 Gallium trichloride rClGa 2.180 2.104 -0.076
CO Carbon monoxide rCO 1.128 1.202 0.074
BC boron monocarbide rBC 1.491 1.419 -0.072
Be2 Beryllium diatomic rBeBe 2.460 2.531 0.071
B2 Boron diatomic rBB 1.590 1.520 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
CaCl calcium monochloride rClCa 2.437 2.506 0.070
K2 Potassium dimer rKK 3.905 3.972 0.067
Li2 Lithium diatomic rLiLi 2.673 2.740 0.067
C12H8 biphenylene rCC 1.432 1.498 0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
He2+ helium dimer cation rHeHe 1.081 1.146 0.065
C2 Carbon diatomic rCC 1.243 1.307 0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
BN boron nitride rBN 1.325 1.265 -0.060
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.341 -0.059
BN boron nitride rBN 1.325 1.267 -0.058
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
FNO Nitrosyl fluoride rNF 1.512 1.457 -0.055
B2 Boron diatomic rBB 1.590 1.644 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
Na2Cl2 Disodium dichloride rNaCl 2.584 2.531 -0.053
CH3O Methoxy radical rCO 1.405 1.352 -0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.352 -0.053
ZnS Zinc sulfide rSZn 2.046 1.995 -0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.509 -0.051
As2 Arsenic diatomic rAsAs 2.103 2.052 -0.050
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.026 -0.050
62 molecules.