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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 QCISD/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.258 4.830
Be2 Beryllium diatomic rBeBe 2.460 5.092 2.632
C12H8 biphenylene rCC 1.370 2.901 1.531
Mg2 Magnesium diatomic rMgMg 3.891 5.186 1.296
Mg2 Magnesium diatomic rMgMg 3.891 5.186 1.296
C12H8 biphenylene rCC 1.372 2.456 1.084
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.354 0.924
Be2 Beryllium diatomic rBeBe 2.460 1.803 -0.657
C4H6O2 2,3-Butanedione rCH 1.114 1.551 0.437
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
Be2 Beryllium diatomic rBeBe 2.460 2.034 -0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.532 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
C4H8O2 1,3-Dioxane rCH 1.095 1.402 0.307
Al2 Aluminum diatomic rAlAl 2.701 2.983 0.282
Ne2 Neon dimer rNeNe 3.100 2.831 -0.269
Al2 Aluminum diatomic rAlAl 2.701 2.485 -0.216
Si2 Silicon diatomic rSiSi 2.246 2.077 -0.169
CH3CH2O Ethoxy radical rCC 1.521 1.380 -0.141
ZnS Zinc sulfide rSZn 2.046 2.170 0.123
N2O3 Dinitrogen trioxide rNN 1.864 1.751 -0.113
LiO lithium oxide rLiO 1.688 1.592 -0.096
C12H8 biphenylene rCC 1.524 1.429 -0.095
Na2 Sodium diatomic rNaNa 3.079 3.165 0.086
C12H8 biphenylene rCC 1.432 1.516 0.084
CO Carbon monoxide rCO 1.128 1.213 0.084
K2 Potassium dimer rKK 3.905 3.989 0.083
C2 Carbon diatomic rCC 1.243 1.323 0.081
Si2 Silicon diatomic rSiSi 2.246 2.167 -0.079
AlN Aluminum nitride rNAl 1.786 1.710 -0.076
BN boron nitride rBN 1.325 1.251 -0.074
BN boron nitride rBN 1.325 1.251 -0.074
S2Cl2 Disulfur dichloride rSS 1.931 1.999 0.068
I2 Iodine diatomic rII 2.665 2.733 0.068
B2 Boron diatomic rBB 1.590 1.650 0.060
BHCl2 Borane, dichloro- rBH 1.130 1.190 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
BrO Bromine monoxide rOBr 1.718 1.777 0.059
CaH Calcium monohydride rHCa 2.003 2.060 0.057
CaH Calcium monohydride rHCa 2.003 2.060 0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
MgO magnesium oxide rMgO 1.749 1.806 0.057
He2+ helium dimer cation rHeHe 1.081 1.138 0.057
GeF Germanium monofluoride rFGe 1.745 1.800 0.055
SCl sulfur monochloride rSCl 1.975 2.029 0.053
SCl sulfur monochloride rSCl 1.975 2.029 0.053
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
IBr Iodine monobromide rBrI 2.469 2.522 0.053
LiCl- lithium chloride anion rLiCl 2.180 2.128 -0.052
NaLi lithium sodium rLiNa 2.889 2.940 0.051
Se2 Selenium diatomic rSeSe 2.166 2.217 0.051
ClS2 Sulfur chloride rSCl 2.071 2.122 0.051
CaCl calcium monochloride rClCa 2.437 2.487 0.050
55 molecules.