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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 MP2=FULL/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.241 4.813
C12H8 biphenylene rCC 1.370 2.899 1.529
C12H8 biphenylene rCC 1.372 2.455 1.083
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.343 0.913
Be2 Beryllium diatomic rBeBe 2.460 1.794 -0.666
Be2 Beryllium diatomic rBeBe 2.460 2.917 0.457
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
Mg2 Magnesium diatomic rMgMg 3.891 4.314 0.424
Mg2 Magnesium diatomic rMgMg 3.891 4.314 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
C4H8O2 1,3-Dioxane rCH 1.095 1.402 0.307
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
Ne2 Neon dimer rNeNe 3.100 2.818 -0.282
FO2 Dioxygen monofluoride rFO 1.649 1.375 -0.274
Al2 Aluminum diatomic rAlAl 2.701 2.465 -0.236
B2 Boron diatomic rBB 1.590 1.385 -0.205
Si2 Silicon diatomic rSiSi 2.246 2.064 -0.182
AlN Aluminum nitride rNAl 1.786 1.635 -0.152
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.677 -0.147
FO Oxygen monofluoride rFO 1.354 1.498 0.144
CH3CH2O Ethoxy radical rCC 1.521 1.379 -0.142
NO3 Nitrogen trioxide rNO 1.238 1.379 0.141
ClFO3 Perchloryl fluoride rFCl 1.598 1.711 0.113
ClNO2 Nitryl chloride rNCl 1.840 1.952 0.112
BC boron monocarbide rBC 1.491 1.385 -0.107
C12H8 biphenylene rCC 1.524 1.422 -0.102
LiO lithium oxide rLiO 1.688 1.589 -0.100
ClNO Nitrosyl chloride rNCl 1.975 2.074 0.099
ZnS Zinc sulfide rSZn 2.046 2.134 0.087
NaK Sodium Potassium rNaK 3.589 3.503 -0.086
Si2 Silicon diatomic rSiSi 2.246 2.163 -0.083
PS phosphorus sulfide rPS 1.900 1.817 -0.083
C2 Carbon diatomic rCC 1.243 1.323 0.080
C12H8 biphenylene rCC 1.432 1.508 0.076
GaCl3 Gallium trichloride rClGa 2.180 2.107 -0.074
SeO Selenium monoxide rSeO 1.639 1.711 0.072
HNO2 Nitrous acid rNO 1.442 1.371 -0.071
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
SOCl2 thionyl chloride rSCl 2.076 2.141 0.065
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.759 -0.065
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
BrF5 bromine pentafluoride rFBr 1.689 1.751 0.062
PCl5 Phosphorus pentachloride rPCl 2.214 2.155 -0.059
Se2 Selenium diatomic rSeSe 2.166 2.225 0.059
SO Sulfur monoxide rSO 1.481 1.539 0.058
SO Sulfur monoxide rSO 1.481 1.539 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
LiCl- lithium chloride anion rLiCl 2.180 2.123 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
HCF Fluoromethylene rCH 1.138 1.085 -0.053
NaLi lithium sodium rLiNa 2.889 2.941 0.052
I2 Iodine diatomic rII 2.665 2.718 0.052
CuO Copper Monoxide rCuO 1.724 1.672 -0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.052
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
Na2Cl2 Disodium dichloride rNaCl 2.584 2.532 -0.052
As2 Arsenic diatomic rAsAs 2.103 2.154 0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
66 molecules.