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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(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.188 4.760
C12H8 biphenylene rCC 1.370 2.876 1.506
C12H8 biphenylene rCC 1.372 2.438 1.066
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.330 0.900
Ne2 Neon dimer rNeNe 3.100 2.312 -0.788
Mg2 Magnesium diatomic rMgMg 3.891 3.355 -0.535
Mg2 Magnesium diatomic rMgMg 3.891 3.355 -0.535
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
C4H6O2 2,3-Butanedione rCH 1.114 1.531 0.417
C4H6O2 2,3-Butanedione rCH 1.114 1.529 0.415
C4H6O2 2,3-Butanedione rCH 1.114 1.529 0.415
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.501 0.409
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.511 0.398
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.508 0.395
ONNO NO dimer rNN 2.236 1.852 -0.385
Al2 Aluminum diatomic rAlAl 2.701 3.029 0.328
C4H8O2 1,3-Dioxane rCH 1.095 1.387 0.292
Al2 Aluminum diatomic rAlAl 2.701 2.453 -0.248
B2 Boron diatomic rBB 1.590 1.373 -0.217
CH3CH2O Ethoxy radical rCC 1.521 1.316 -0.205
NaK Sodium Potassium rNaK 3.589 3.386 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.044 -0.202
Na2 Sodium diatomic rNaNa 3.079 2.899 -0.180
CuCl Copper monochloride rCuCl 2.051 1.902 -0.149
AlN Aluminum nitride rNAl 1.786 1.654 -0.133
CuO Copper Monoxide rCuO 1.724 1.593 -0.132
CuF Copper monofluoride rCuF 1.745 1.619 -0.126
C12H8 biphenylene rCC 1.524 1.417 -0.107
Na2Cl2 Disodium dichloride rNaCl 2.584 2.478 -0.106
PCl5 Phosphorus pentachloride rPCl 2.214 2.111 -0.103
GaCl3 Gallium trichloride rClGa 2.180 2.089 -0.091
ZnS Zinc sulfide rSZn 2.046 1.955 -0.091
KF Potassium Fluoride rKF 2.171 2.085 -0.086
CH3O Methoxy radical rCO 1.405 1.320 -0.085
K2 Potassium dimer rKK 3.905 3.824 -0.081
CO Carbon monoxide rCO 1.128 1.208 0.080
He2+ helium dimer cation rHeHe 1.081 1.161 0.080
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.501 -0.079
As4 Arsenic tetramer rAsAs 2.435 2.358 -0.077
CH3CHNOH Acetaldoxime rCC 1.550 1.473 -0.077
CaH Calcium monohydride rHCa 2.003 2.079 0.077
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.856 -0.074
Be2 Beryllium diatomic rBeBe 2.460 2.388 -0.072
CuH Copper monohydride rHCu 1.463 1.394 -0.069
CuH Copper monohydride rHCu 1.463 1.394 -0.069
C2 Carbon diatomic rCC 1.243 1.311 0.068
C5H10 2-Pentene, (E)- rCC 1.576 1.508 -0.068
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
LiCl- lithium chloride anion rLiCl 2.180 2.116 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
KBr Potassium Bromide rKBr 2.821 2.759 -0.061
HCO Formyl radical rCH 1.080 1.141 0.061
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.345 -0.060
C12H8 biphenylene rCC 1.432 1.490 0.058
C6H5NH2 aniline rCN 1.431 1.373 -0.058
C5H12O Butane, 1-methoxy- rCO 1.448 1.390 -0.058
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
NaF sodium fluoride rNaF 1.926 1.869 -0.057
HPO HPO rPH 1.433 1.490 0.057
C4F6 perfluorobutadiene rCC 1.488 1.431 -0.057
C5H6 1,3-Cyclopentadiene rCC 1.540 1.484 -0.056
BN boron nitride rBN 1.325 1.269 -0.056
BN boron nitride rBN 1.325 1.269 -0.056
NaLi lithium sodium rLiNa 2.889 2.834 -0.055
GaO Gallium monoxide rOGa 1.743 1.688 -0.055
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.506 -0.054
C6H5OCH3 Anisole rCO 1.399 1.345 -0.054
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.496 -0.054
NaBr Sodium Bromide rNaBr 2.502 2.449 -0.054
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.419 -0.053
C3H5 Allyl radical rCC 1.428 1.375 -0.053
C3H5 Allyl radical rCC 1.428 1.376 -0.052
H2O2 Hydrogen peroxide rOO 1.475 1.424 -0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
FNO Nitrosyl fluoride rNF 1.512 1.461 -0.051
76 molecules.