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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 6.204 4.776
C12H8 biphenylene rCC 1.370 2.881 1.511
H2ONH3 Water Ammonia Dimer rNH 2.983 1.764 -1.219
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 1.530 0.416
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.503 0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.513 0.400
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.510 0.397
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 1.391 0.296
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 1.326 -0.195
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
NaK Sodium Potassium rNaK 3.589 3.405 -0.184
He2+ helium dimer cation rHeHe 1.081 1.245 0.165
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 2.117 0.114
CaH Calcium monohydride rHCa 2.003 2.117 0.114
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
CH3O Methoxy radical rCO 1.405 1.328 -0.077
PCl5 Phosphorus pentachloride rPCl 2.214 2.137 -0.077
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.503 -0.077
K2 Potassium dimer rKK 3.905 3.830 -0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.476 -0.074
C2 Carbon diatomic rCC 1.243 1.313 0.070
BHCl2 Borane, dichloro- rBH 1.130 1.198 0.068
C5H10 2-Pentene, (E)- rCC 1.576 1.510 -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
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
HCO Formyl radical rCH 1.080 1.141 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
CuH Copper monohydride rHCu 1.463 1.404 -0.059
CuH Copper monohydride rHCu 1.463 1.404 -0.059
NaF sodium fluoride rNaF 1.926 1.868 -0.058
HPO HPO rPH 1.433 1.490 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
C6H5NH2 aniline rCN 1.431 1.376 -0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.351 -0.054
C5H6 1,3-Cyclopentadiene rCC 1.540 1.486 -0.054
HN3 hydrogen azide rNH 0.975 1.028 0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
C5H12O Butane, 1-methoxy- rCO 1.448 1.395 -0.053
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.498 -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
71 molecules.