return to home page

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/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.193 4.765
C12H8 biphenylene rCC 1.370 2.872 1.502
H2ONH3 Water Ammonia Dimer rNH 2.983 1.748 -1.235
C12H8 biphenylene rCC 1.372 2.435 1.063
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.327 0.897
Ne2 Neon dimer rNeNe 3.100 2.438 -0.662
Mg2 Magnesium diatomic rMgMg 3.891 3.377 -0.513
Mg2 Magnesium diatomic rMgMg 3.891 3.378 -0.513
Be2 Beryllium diatomic rBeBe 2.460 1.992 -0.468
C4H6O2 2,3-Butanedione rCH 1.114 1.533 0.419
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.498 0.406
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.510 0.397
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.507 0.394
Al2 Aluminum diatomic rAlAl 2.701 3.058 0.357
ONNO NO dimer rNN 2.236 1.906 -0.330
C4H8O2 1,3-Dioxane rCH 1.095 1.390 0.295
Al2 Aluminum diatomic rAlAl 2.701 2.458 -0.243
B2 Boron diatomic rBB 1.590 1.366 -0.224
CH3CH2O Ethoxy radical rCC 1.521 1.318 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.043 -0.203
NaK Sodium Potassium rNaK 3.589 3.394 -0.195
He2+ helium dimer cation rHeHe 1.081 1.216 0.135
AlN Aluminum nitride rNAl 1.786 1.664 -0.123
C12H8 biphenylene rCC 1.524 1.416 -0.108
ClFO3 Perchloryl fluoride rFCl 1.598 1.695 0.097
Na2 Sodium diatomic rNaNa 3.079 2.983 -0.096
KF Potassium Fluoride rKF 2.171 2.077 -0.094
Na2Cl2 Disodium dichloride rNaCl 2.584 2.498 -0.086
GaCl3 Gallium trichloride rClGa 2.180 2.095 -0.085
CH3O Methoxy radical rCO 1.405 1.321 -0.084
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.497 -0.083
Ne2+ Neon dimer cation rNeNe 1.765 1.848 0.083
K2 Potassium dimer rKK 3.905 3.822 -0.083
ClNO2 Nitryl chloride rNCl 1.840 1.919 0.079
Be2 Beryllium diatomic rBeBe 2.460 2.382 -0.078
CH3CHNOH Acetaldoxime rCC 1.550 1.472 -0.078
CO Carbon monoxide rCO 1.128 1.205 0.076
ClS2 Sulfur chloride rSCl 2.071 2.147 0.076
S2Cl2 Disulfur dichloride rSCl 2.057 2.128 0.071
C5H10 2-Pentene, (E)- rCC 1.576 1.506 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
LiCl- lithium chloride anion rLiCl 2.180 2.112 -0.068
BrF5 bromine pentafluoride rFBr 1.689 1.756 0.067
BHCl2 Borane, dichloro- rBH 1.130 1.195 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.662 0.065
KBr Potassium Bromide rKBr 2.821 2.757 -0.063
C2 Carbon diatomic rCC 1.243 1.306 0.063
GaO Gallium monoxide rOGa 1.743 1.680 -0.063
PCl5 Phosphorus pentachloride rPCl 2.214 2.153 -0.061
SOCl2 thionyl chloride rSCl 2.076 2.137 0.061
BN boron nitride rBN 1.325 1.265 -0.060
BN boron nitride rBN 1.325 1.265 -0.060
HCO Formyl radical rCH 1.080 1.140 0.060
C12H8 biphenylene rCC 1.432 1.492 0.060
HPO HPO rPH 1.433 1.493 0.060
C6H5NH2 aniline rCN 1.431 1.371 -0.060
CuO Copper Monoxide rCuO 1.724 1.665 -0.059
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.491 -0.059
C4F6 perfluorobutadiene rCC 1.488 1.429 -0.059
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.348 -0.057
C5H6 1,3-Cyclopentadiene rCC 1.540 1.483 -0.057
HClO4 perchloric acid rOCl 1.641 1.697 0.056
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.504 -0.056
CaF Calcuium monofluoride rFCa 1.967 1.912 -0.055
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.418 -0.054
BrF3 Bromine trifluoride rFBr 1.721 1.775 0.054
C3H5 Allyl radical rCC 1.428 1.375 -0.053
C5H12O Butane, 1-methoxy- rCO 1.448 1.395 -0.053
C3H5 Allyl radical rCC 1.428 1.375 -0.053
KCl Potassium Chloride rKCl 2.667 2.613 -0.053
SO2F2 Sulfuryl fluoride rFS 1.530 1.583 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
C6H5OCH3 Anisole rCO 1.399 1.348 -0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
CH3CHCl2 Ethane, 1,1-dichloro- rCC 1.540 1.489 -0.051
77 molecules.