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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 B3PW91/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.209 4.781
C12H8 biphenylene rCC 1.370 2.877 1.507
C12H8 biphenylene rCC 1.372 2.437 1.065
C5H8 Cyclopentene rCH 1.085 2.142 1.057
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.355 0.925
C5H8 Cyclopentene rCC 1.518 2.351 0.833
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
C4H6O2 2,3-Butanedione rCH 1.114 1.548 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
Al2 Aluminum diatomic rAlAl 2.701 3.040 0.339
C4H8O2 1,3-Dioxane rCH 1.095 1.399 0.304
Mg2 Magnesium diatomic rMgMg 3.891 3.608 -0.283
Al2 Aluminum diatomic rAlAl 2.701 2.487 -0.214
Si2 Silicon diatomic rSiSi 2.246 2.056 -0.190
BeH beryllium monohydride rBeH 1.343 1.159 -0.184
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
C5H8 Cyclopentene rCC 1.350 1.503 0.153
AlN Aluminum nitride rNAl 1.786 1.676 -0.110
C12H8 biphenylene rCC 1.524 1.416 -0.108
Si2 Silicon diatomic rSiSi 2.246 2.157 -0.089
Ne2+ Neon dimer cation rNeNe 1.765 1.844 0.079
BC boron monocarbide rBC 1.491 1.416 -0.075
CO Carbon monoxide rCO 1.128 1.200 0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
PCl5 Phosphorus pentachloride rPCl 2.214 2.144 -0.070
C12H8 biphenylene rCC 1.432 1.502 0.070
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.512 -0.068
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
GaCl3 Gallium trichloride rClGa 2.180 2.119 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
C2 Carbon diatomic rCC 1.243 1.303 0.060
He2+ helium dimer cation rHeHe 1.081 1.139 0.059
Li2 Lithium diatomic rLiLi 2.673 2.731 0.058
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
Ne2 Neon dimer rNeNe 3.100 3.154 0.054
42 molecules.