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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 mPW1PW91/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.200 4.772
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 3.153 1.807
C12H8 biphenylene rCC 1.370 2.874 1.504
C12H8 biphenylene rCC 1.372 2.434 1.062
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.533 1.027
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.350 0.920
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
C4H6O2 2,3-Butanedione rCH 1.114 1.544 0.430
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 3.030 0.329
C4H8O2 1,3-Dioxane rCH 1.095 1.395 0.300
Mg2 Magnesium diatomic rMgMg 3.891 3.599 -0.291
Al2 Aluminum diatomic rAlAl 2.701 2.483 -0.218
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
Ne2 Neon dimer rNeNe 3.100 2.948 -0.152
AlN Aluminum nitride rNAl 1.786 1.675 -0.112
C12H8 biphenylene rCC 1.524 1.414 -0.110
Si2 Silicon diatomic rSiSi 2.246 2.152 -0.094
FO2 Dioxygen monofluoride rFO 1.649 1.571 -0.078
BC boron monocarbide rBC 1.491 1.414 -0.077
B2 Boron diatomic rBB 1.590 1.517 -0.073
B2 Boron diatomic rBB 1.590 1.517 -0.073
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.510 -0.070
CO Carbon monoxide rCO 1.128 1.197 0.069
C12H8 biphenylene rCC 1.432 1.501 0.069
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.485 -0.065
BN boron nitride rBN 1.325 1.262 -0.063
BN boron nitride rBN 1.325 1.262 -0.063
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
C2 Carbon diatomic rCC 1.243 1.301 0.058
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
N2O3 Dinitrogen trioxide rNN 1.864 1.807 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.822 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
HCF Fluoromethylene rCH 1.138 1.087 -0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
41 molecules.