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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.208 4.780
C12H8 biphenylene rCC 1.370 2.884 1.514
H2ONH3 Water Ammonia Dimer rNH 2.983 1.727 -1.256
C12H8 biphenylene rCC 1.372 2.444 1.072
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.334 0.904
Mg2 Magnesium diatomic rMgMg 3.891 3.382 -0.508
Mg2 Magnesium diatomic rMgMg 3.891 3.382 -0.508
Be2 Beryllium diatomic rBeBe 2.460 2.005 -0.455
C4H6O2 2,3-Butanedione rCH 1.114 1.534 0.420
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.503 0.411
ONNO NO dimer rNN 2.236 1.831 -0.405
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.514 0.401
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.511 0.398
Al2 Aluminum diatomic rAlAl 2.701 3.036 0.335
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Al2 Aluminum diatomic rAlAl 2.701 2.465 -0.236
B2 Boron diatomic rBB 1.590 1.381 -0.209
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 3.404 -0.185
AlN Aluminum nitride rNAl 1.786 1.670 -0.116
CaH Calcium monohydride rHCa 2.003 2.115 0.112
CaH Calcium monohydride rHCa 2.003 2.115 0.112
Na2 Sodium diatomic rNaNa 3.079 2.969 -0.110
C12H8 biphenylene rCC 1.524 1.419 -0.105
CaCl calcium monochloride rClCa 2.437 2.534 0.097
CaF Calcuium monofluoride rFCa 1.967 2.057 0.090
GaCl3 Gallium trichloride rClGa 2.180 2.092 -0.088
ClFO3 Perchloryl fluoride rFCl 1.598 1.685 0.087
CO Carbon monoxide rCO 1.128 1.212 0.084
He2+ helium dimer cation rHeHe 1.081 1.161 0.080
Na2Cl2 Disodium dichloride rNaCl 2.584 2.505 -0.079
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.503 -0.077
K2 Potassium dimer rKK 3.905 3.830 -0.075
CH3O Methoxy radical rCO 1.405 1.330 -0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.475 -0.075
PCl5 Phosphorus pentachloride rPCl 2.214 2.140 -0.074
C2 Carbon diatomic rCC 1.243 1.313 0.070
BHCl2 Borane, dichloro- rBH 1.130 1.197 0.067
Be2 Beryllium diatomic rBeBe 2.460 2.393 -0.067
C5H10 2-Pentene, (E)- rCC 1.576 1.510 -0.066
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
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
SO2F2 Sulfuryl fluoride rFS 1.530 1.588 0.058
HClO4 perchloric acid rOCl 1.404 1.462 0.058
HCO Formyl radical rCH 1.080 1.137 0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.822 0.057
C4F6 perfluorobutadiene rCC 1.488 1.432 -0.056
C6H5NH2 aniline rCN 1.431 1.376 -0.055
HPO HPO rPH 1.433 1.488 0.055
BrF5 bromine pentafluoride rFBr 1.689 1.743 0.054
C5H6 1,3-Cyclopentadiene rCC 1.540 1.486 -0.054
ClS2 Sulfur chloride rSCl 2.071 2.125 0.054
C4F6 perfluorobutadiene rCC 1.488 1.435 -0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
S2Cl2 Disulfur dichloride rSCl 2.057 2.110 0.053
HClO4 perchloric acid rOCl 1.641 1.694 0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.352 -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
LiCl- lithium chloride anion rLiCl 2.180 2.128 -0.052
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.508 -0.052
ClFO3 Perchloryl fluoride rClO 1.400 1.451 0.051
GaO Gallium monoxide rOGa 1.743 1.692 -0.051
F2SO Thionyl Fluoride rFS 1.585 1.636 0.051
CuO Copper Monoxide rCuO 1.724 1.674 -0.051
71 molecules.