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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.186 4.758
C12H8 biphenylene rCC 1.370 2.870 1.500
C12H8 biphenylene rCC 1.372 2.430 1.058
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.345 0.915
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.509 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.520 0.407
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.517 0.404
Al2 Aluminum diatomic rAlAl 2.701 3.030 0.329
C4H8O2 1,3-Dioxane rCH 1.095 1.393 0.298
ONNO NO dimer rNN 2.236 1.953 -0.283
Al2 Aluminum diatomic rAlAl 2.701 2.484 -0.217
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Mg2 Magnesium diatomic rMgMg 3.891 3.703 -0.188
Mg2 Magnesium diatomic rMgMg 3.891 3.703 -0.188
CH3CH2O Ethoxy radical rCC 1.521 1.353 -0.168
Ne2 Neon dimer rNeNe 3.100 2.942 -0.158
C12H8 biphenylene rCC 1.524 1.411 -0.113
AlN Aluminum nitride rNAl 1.786 1.675 -0.111
Si2 Silicon diatomic rSiSi 2.246 2.148 -0.098
PCl5 Phosphorus pentachloride rPCl 2.214 2.126 -0.088
Be2 Beryllium diatomic rBeBe 2.460 2.542 0.082
BC boron monocarbide rBC 1.491 1.416 -0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.515 -0.075
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.508 -0.072
FO2 Dioxygen monofluoride rFO 1.649 1.577 -0.072
CO Carbon monoxide rCO 1.128 1.198 0.070
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
CH3CHNOH Acetaldoxime rCC 1.550 1.483 -0.067
C12H8 biphenylene rCC 1.432 1.498 0.066
Ne2+ Neon dimer cation rNeNe 1.765 1.829 0.064
He2+ helium dimer cation rHeHe 1.081 1.144 0.063
BN boron nitride rBN 1.325 1.262 -0.063
BN boron nitride rBN 1.325 1.264 -0.061
C5H10 2-Pentene, (E)- rCC 1.576 1.515 -0.061
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.340 -0.060
C2 Carbon diatomic rCC 1.243 1.302 0.059
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.505 -0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.351 -0.054
C3H5 Allyl radical rCC 1.428 1.375 -0.053
C3H5 Allyl radical rCC 1.428 1.375 -0.053
CH3O Methoxy radical rCO 1.405 1.352 -0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
B2 Boron diatomic rBB 1.590 1.642 0.052
BHCl2 Borane, dichloro- rBH 1.130 1.181 0.051
N2O3 Dinitrogen trioxide rNN 1.864 1.813 -0.051
HCF Fluoromethylene rCH 1.138 1.088 -0.050
51 molecules.