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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 CCSD(T)/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.978 -1.005
VO Vanadium monoxide rVO 1.589 0.764 -0.825
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
Al2 Aluminum diatomic rAlAl 2.701 2.977 0.276
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.281 0.241
Mg2 Magnesium diatomic rMgMg 3.891 4.056 0.165
Mg2 Magnesium diatomic rMgMg 3.891 4.056 0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.748 0.151
ClF3 Chlorine trifluoride rFCl 1.597 1.748 0.151
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.091 -0.149
Si2 Silicon diatomic rSiSi 2.246 2.102 -0.144
CH3CH2O Ethoxy radical rCC 1.521 1.380 -0.141
ONNO NO dimer rNN 2.236 2.129 -0.107
Na2 Sodium diatomic rNaNa 3.079 3.180 0.101
AlN Aluminum nitride rNAl 1.786 1.686 -0.100
CO Carbon monoxide rCO 1.128 1.210 0.082
BC boron monocarbide rBC 1.491 1.410 -0.081
C2 Carbon diatomic rCC 1.243 1.320 0.078
C2 Carbon diatomic rCC 1.243 1.320 0.078
ScF Scandium monofluoride rFSc 1.788 1.862 0.074
Be2 Beryllium diatomic rBeBe 2.460 2.532 0.072
NaF sodium fluoride rNaF 1.926 1.997 0.071
NaF sodium fluoride rNaF 1.926 1.997 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
NaLi lithium sodium rLiNa 2.889 2.951 0.062
B2 Boron diatomic rBB 1.590 1.528 -0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
Ar2 Argon dimer rArAr 3.758 3.811 0.053
NaBr Sodium Bromide rNaBr 2.502 2.555 0.053
NaCl Sodium Chloride rNaCl 2.361 2.413 0.052
NaCl Sodium Chloride rNaCl 2.361 2.413 0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.748 0.051
ClF3 Chlorine trifluoride rFCl 1.697 1.748 0.051
39 molecules.