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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 B3LYP/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
H2ONH3 Water Ammonia Dimer rNH 2.983 1.960 -1.023
C3H8O2 Propylene glycol rCO 1.420 2.744 1.324
C3H8O2 Propylene glycol rCC 1.540 2.676 1.136
C3H8O2 Propylene glycol rOH 1.000 1.520 0.520
C3H8O2 Propylene glycol rCH 1.095 0.964 -0.131
C4H4N2O2 Uracil rNH 0.836 1.007 0.171
C4H4N2O2 Uracil rCH 0.931 1.078 0.147
C4H4N2O2 Uracil rNH 0.877 1.010 0.133
C4H4N2O2 Uracil rCH 0.957 1.082 0.125
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.112 -0.233
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.740 -0.109
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.473 1.941
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.513 1.398
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.177 0.685
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.477 0.429
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.431 1.314
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.176 0.730
C3H7SH 1-Propanethiol rSH 1.336 1.124 -0.212
C4H8S Thiophene, tetrahydro- rCC 1.532 3.313 1.781
C4H8S Thiophene, tetrahydro- rCH 1.117 1.857 0.740
C4H8S Thiophene, tetrahydro- rCS 1.835 2.159 0.324
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.051 -0.349
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.669 -0.150
CaO Calcium monoxide rOCa 1.822 2.130 0.308
HNCS Isothiocyanic acid rCN 1.207 1.579 0.372
HNCS Isothiocyanic acid rCS 1.567 1.197 -0.369
CH3SO2NH2 methanesulfonamide rCN 1.207 1.706 0.499
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.333 0.110
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.627 0.114
KCl Potassium Chloride rKCl 2.667 2.807 0.140
ClFO3 Perchloryl fluoride rFCl 1.598 1.716 0.118
KBr Potassium Bromide rKBr 2.821 2.962 0.141
KF Potassium Fluoride rKF 2.171 2.305 0.134
CaBr Calcium monobromide rCaBr 2.594 2.802 0.209
LiK Lithium Potassium rLiK 3.270 3.377 0.107
GaP Gallium monophosphide rPGa 2.450 2.268 -0.182
CaOH Calcium monohydroxide rOCa 1.976 2.138 0.162
Ne2+ Neon dimer cation rNeNe 1.765 1.867 0.102
ClOOCl Dichlorine dioxide rOCl 1.704 1.815 0.111
Ar2 Argon dimer rArAr 3.758 4.366 0.608
CaF Calcium monofluoride rFCa 1.967 2.142 0.175
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.298 0.258
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.096 -0.144
CaH Calcium monohydride rCaH 2.003 2.171 0.169
CaCl calcium monochloride rClCa 2.437 2.650 0.213
CaS Calcium sulfide rSCa 2.318 2.576 0.258
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
Mg2 Magnesium diatomic rMgMg 3.891 9.432 5.542
ONNO NO dimer rNN 2.236 1.871 -0.365
CaC Calcium monocarbide rCCa 2.302 2.519 0.217
52 molecules.