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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.181 4.753
C12H8 biphenylene rCC 1.370 2.868 1.498
H2ONH3 Water Ammonia Dimer rNH 2.983 1.774 -1.209
C12H8 biphenylene rCC 1.372 2.431 1.059
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.328 0.898
Ne2 Neon dimer rNeNe 3.100 2.539 -0.561
Mg2 Magnesium diatomic rMgMg 3.891 3.371 -0.520
Mg2 Magnesium diatomic rMgMg 3.891 3.371 -0.519
Be2 Beryllium diatomic rBeBe 2.460 1.993 -0.467
C4H6O2 2,3-Butanedione rCH 1.114 1.529 0.415
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.496 0.404
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.507 0.394
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.504 0.391
ONNO NO dimer rNN 2.236 1.867 -0.369
Al2 Aluminum diatomic rAlAl 2.701 3.037 0.336
C4H8O2 1,3-Dioxane rCH 1.095 1.389 0.294
Al2 Aluminum diatomic rAlAl 2.701 2.459 -0.242
B2 Boron diatomic rBB 1.590 1.366 -0.224
CH3CH2O Ethoxy radical rCC 1.521 1.314 -0.207
Si2 Silicon diatomic rSiSi 2.246 2.045 -0.201
AlN Aluminum nitride rNAl 1.786 1.662 -0.125
C12H8 biphenylene rCC 1.524 1.413 -0.111
Na2 Sodium diatomic rNaNa 3.079 2.972 -0.107
PCl5 Phosphorus pentachloride rPCl 2.214 2.120 -0.094
CH3O Methoxy radical rCO 1.405 1.319 -0.086
GaCl3 Gallium trichloride rClGa 2.180 2.094 -0.086
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.494 -0.086
Na2Cl2 Disodium dichloride rNaCl 2.584 2.498 -0.086
CH3CHNOH Acetaldoxime rCC 1.550 1.469 -0.081
Be2 Beryllium diatomic rBeBe 2.460 2.381 -0.079
He2+ helium dimer cation rHeHe 1.081 1.158 0.077
CO Carbon monoxide rCO 1.128 1.203 0.075
LiCl- lithium chloride anion rLiCl 2.180 2.105 -0.075
C5H10 2-Pentene, (E)- rCC 1.576 1.504 -0.072
B2 Boron diatomic rBB 1.590 1.519 -0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
GaO Gallium monoxide rOGa 1.743 1.676 -0.067
BHCl2 Borane, dichloro- rBH 1.130 1.193 0.063
C6H5NH2 aniline rCN 1.431 1.371 -0.060
C5H6 1,3-Cyclopentadiene rCC 1.540 1.480 -0.060
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.490 -0.060
C2 Carbon diatomic rCC 1.243 1.303 0.060
BN boron nitride rBN 1.325 1.265 -0.060
BN boron nitride rBN 1.325 1.265 -0.060
C4F6 perfluorobutadiene rCC 1.488 1.429 -0.059
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.501 -0.059
C12H8 biphenylene rCC 1.432 1.491 0.059
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.346 -0.059
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.823 0.058
HCO Formyl radical rCH 1.080 1.138 0.058
C3H5 Allyl radical rCC 1.428 1.372 -0.056
HPO HPO rPH 1.433 1.489 0.056
C3H5 Allyl radical rCC 1.428 1.372 -0.056
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.417 -0.055
C5H12O Butane, 1-methoxy- rCO 1.448 1.394 -0.054
C6H5OCH3 Anisole rCO 1.399 1.346 -0.053
CaH Calcium monohydride rHCa 2.003 1.950 -0.052
CH3CHCl2 Ethane, 1,1-dichloro- rCC 1.540 1.488 -0.052
C5H8 Bicyclo[2.1.0]pentane rCC 1.536 1.485 -0.051
ClFO3 Perchloryl fluoride rFCl 1.598 1.648 0.050
61 molecules.