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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)/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
H2ONH3 Water Ammonia Dimer rNH 2.983 2.021 -0.962
CH3CH2OH Ethanol rOH 0.971 3.340 2.369
CH3NHCH3 Dimethylamine rCH 1.084 3.367 2.283
C3H8O2 1,3-Propanediol rOH 0.980 3.561 2.581
C3H8O2 1,3-Propanediol rCO 1.410 2.153 0.743
C3H8O2 1,3-Propanediol rCH 1.140 1.523 0.383
CaO Calcium monoxide rOCa 1.822 1.979 0.157
HCO Formyl radical rCH 1.080 1.193 0.113
HNCS Isothiocyanic acid rCN 1.207 1.584 0.377
HNCS Isothiocyanic acid rCS 1.567 1.217 -0.350
CH3SO2NH2 methanesulfonamide rCN 1.207 1.692 0.485
H2SO4 Sulfuric acid rOH 0.970 2.858 1.888
KH Potassium hydride rKH 2.243 2.347 0.105
PF3 Phosphorus trifluoride rFP 1.561 1.390 -0.171
GaP Gallium monophosphide rPGa 2.450 2.253 -0.197
Ne2 Neon dimer rNeNe 3.100 2.595 -0.505
Ar2 Argon dimer rArAr 3.758 4.195 0.437
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
CrH Chromium hydride rHCr 1.655 1.812 0.157
Be2 Beryllium diatomic rBeBe 2.460 4.434 1.974
CaH Calcium monohydride rCaH 2.003 2.154 0.152
CaCl calcium monochloride rClCa 2.437 2.569 0.132
CaS Calcium sulfide rSCa 2.318 2.528 0.211
HBO Boron hydride oxide rBO 1.200 2.391 1.191
AlP Aluminum monophosphide rAlP 2.220 2.104 -0.116
K2 Potassium dimer rKK 3.905 4.111 0.206
Mg2 Magnesium diatomic rMgMg 3.891 4.761 0.870
Al2 Aluminum diatomic rAlAl 2.701 2.492 -0.209
ONNO NO dimer rNN 2.236 2.356 0.120
32 molecules.