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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/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.428 0.353
C4H10O Methyl propyl ether rCC 1.530 1.098 -0.432
C4H10O Methyl propyl ether rCH 1.099 1.415 0.316
CaO Calcium monoxide rOCa 1.822 2.106 0.284
LiOH lithium hydroxide rOH 0.969 2.558 1.589
HCO Formyl radical rCO 1.198 2.045 0.847
C4H6 1-Methylcyclopropene rCH 1.085 4.227 3.142
C4H6 1-Methylcyclopropene rCH 1.087 3.431 2.344
C4H6 1-Methylcyclopropene rCC 1.476 2.265 0.789
C4H6 1-Methylcyclopropene rCH 1.087 1.828 0.741
C4H6 1-Methylcyclopropene rCH 1.098 1.783 0.685
C4H6 1-Methylcyclopropene rCH 1.098 1.769 0.671
C4H6 1-Methylcyclopropene rCH 1.070 1.509 0.439
C4H6 1-Methylcyclopropene rCC 1.515 1.095 -0.420
C4H6 1-Methylcyclopropene rCC 1.300 1.511 0.211
CH3SO2NH2 methanesulfonamide rCN 1.207 1.682 0.475
KH Potassium hydride rKH 2.243 2.348 0.105
NF3 Nitrogen trifluoride rNF 1.365 1.465 0.101
PF3 Phosphorus trifluoride rFP 1.561 1.676 0.115
CaBr Calcium monobromide rCaBr 2.594 2.712 0.119
N2O3 Dinitrogen trioxide rNN 1.864 1.748 -0.116
LiK Lithium Potassium rLiK 3.270 3.371 0.101
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
MgOH magnesium hydroxide rOH 0.940 2.621 1.681
Ne2 Neon diatomic rNeNe 3.100 2.601 -0.499
Na2Cl2 Disodium dichloride rNaCl 2.584 3.257 0.673
NaO sodium monoxide rONa 2.052 1.941 -0.110
Ar2 Argon diatomic rArAr 3.758 4.216 0.458
Ar2+ Argon diatomic cation rArAr 2.320 2.525 0.205
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
HSSSH trisulfane rHS 1.344 2.079 0.736
CrH Chromium hydride rHCr 1.655 1.810 0.155
Be2 Beryllium diatomic rBeBe 2.460 4.952 2.492
CaH Calcium monohydride rCaH 2.003 2.152 0.149
FOO Dioxygen monofluoride radical rFO 1.649 1.511 -0.138
CaS Calcium sulfide rSCa 2.318 2.520 0.202
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
K2 Potassium diatomic rKK 3.905 4.097 0.192
Mg2 Magnesium diatomic rMgMg 3.891 2.590 -1.300
Al2 Aluminum diatomic rAlAl 2.701 2.496 -0.205
CaC Calcium monocarbide rCCa 2.302 2.414 0.112
43 molecules.