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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 LSDA/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.203 4.775
C12H8 biphenylene rCC 1.370 2.881 1.511
H2ONH3 Water Ammonia Dimer rNH 2.983 1.763 -1.220
C12H8 biphenylene rCC 1.372 2.442 1.070
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.332 0.902
Ne2 Neon dimer rNeNe 3.100 2.341 -0.759
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
C4H6O2 2,3-Butanedione rCH 1.114 1.532 0.418
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.502 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.512 0.399
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.509 0.396
ONNO NO dimer rNN 2.236 1.859 -0.377
Al2 Aluminum diatomic rAlAl 2.701 3.045 0.343
C4H8O2 1,3-Dioxane rCH 1.095 1.392 0.297
Al2 Aluminum diatomic rAlAl 2.701 2.466 -0.235
B2 Boron diatomic rBB 1.590 1.379 -0.211
CH3CH2O Ethoxy radical rCC 1.521 1.324 -0.197
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
CuO Copper Monoxide rCuO 1.724 1.596 -0.129
AlN Aluminum nitride rNAl 1.786 1.667 -0.119
CuF Copper monofluoride rCuF 1.745 1.627 -0.118
CaH Calcium monohydride rHCa 2.003 2.115 0.113
CaH Calcium monohydride rHCa 2.003 2.115 0.113
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.109
CuCl Copper monochloride rCuCl 2.051 1.946 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
CaCl calcium monochloride rClCa 2.437 2.525 0.088
CO Carbon monoxide rCO 1.128 1.215 0.086
Na2Cl2 Disodium dichloride rNaCl 2.584 2.501 -0.083
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.082
He2+ helium dimer cation rHeHe 1.081 1.161 0.080
CH3O Methoxy radical rCO 1.405 1.327 -0.078
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.503 -0.077
PCl5 Phosphorus pentachloride rPCl 2.214 2.137 -0.077
K2 Potassium dimer rKK 3.905 3.830 -0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.475 -0.075
C2 Carbon diatomic rCC 1.243 1.313 0.070
CuH Copper monohydride rHCu 1.463 1.395 -0.068
CuH Copper monohydride rHCu 1.463 1.395 -0.068
C5H10 2-Pentene, (E)- rCC 1.576 1.509 -0.067
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.864 -0.066
ZnS Zinc sulfide rSZn 2.046 1.981 -0.065
ClFO3 Perchloryl fluoride rFCl 1.598 1.661 0.063
HCO Formyl radical rCH 1.080 1.141 0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
C12H8 biphenylene rCC 1.432 1.493 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Be2 Beryllium diatomic rBeBe 2.460 2.400 -0.060
HPO HPO rPH 1.433 1.491 0.058
NaF sodium fluoride rNaF 1.926 1.868 -0.058
C6H5NH2 aniline rCN 1.431 1.374 -0.057
GaO Gallium monoxide rOGa 1.743 1.687 -0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
NaBr Sodium Bromide rNaBr 2.502 2.446 -0.056
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
C5H6 1,3-Cyclopentadiene rCC 1.540 1.485 -0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.351 -0.054
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.497 -0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
ClNO2 Nitryl chloride rNCl 1.840 1.891 0.051
72 molecules.