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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 QCISD(T)/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2OH Ethanol rOH 0.971 3.340 2.369
CH3CH2NH2 Ethylamine rNH 1.052 2.693 1.641
CH3NHCH3 Dimethylamine rCH 1.084 3.367 2.283
C2H5N Aziridine rCH 1.084 2.238 1.154
C2H5N Aziridine rCH 1.083 2.220 1.137
C2H5N Aziridine rCC 1.481 2.058 0.577
C2H5N Aziridine rNH 1.016 1.481 0.465
C3H3NO Isoxazole rCH 1.075 1.429 0.354
C4H10O Methyl propyl ether rCC 1.530 1.099 -0.431
C4H10O Methyl propyl ether rCH 1.099 1.419 0.320
HCO Formyl radical rCH 1.080 1.195 0.115
CH3SO2NH2 methanesulfonamide rCN 1.207 1.693 0.486
H2SO4 Sulfuric acid rOH 0.970 2.858 1.888
KH Potassium hydride rKH 2.243 2.347 0.105
CuCl Copper monochloride rCuCl 2.051 1.863 -0.188
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
MgOH magnesium hydroxide rOH 0.940 2.603 1.663
CaOH Calcium monohydroxide rOCa 1.976 2.076 0.100
Ne2 Neon diatomic rNeNe 3.100 2.594 -0.506
NaO sodium monoxide rONa 2.052 1.944 -0.108
Ar2 Argon diatomic rArAr 3.758 4.195 0.437
Ar2+ Argon diatomic cation rArAr 2.320 2.526 0.206
CuF Copper monofluoride rCuF 1.745 1.590 -0.155
CuH Copper monohydride rCuH 1.463 1.329 -0.134
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
HSSSH trisulfane rHS 1.344 2.086 0.742
Be2 Beryllium diatomic rBeBe 2.460 2.611 0.151
CaH Calcium monohydride rCaH 2.003 2.154 0.152
FOO Dioxygen monofluoride radical rFO 1.649 1.235 -0.414
FOO Dioxygen monofluoride radical rOO 1.200 1.580 0.380
CaCl calcium monochloride rClCa 2.437 2.569 0.132
S4 Sulfur tetramer rSS 2.155 2.273 0.118
CaS Calcium sulfide rSCa 2.318 2.533 0.215
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.220 2.114 -0.106
K2 Potassium diatomic rKK 3.905 4.110 0.205
Mg2 Magnesium diatomic rMgMg 3.891 4.760 0.870
Al2 Aluminum diatomic rAlAl 2.701 2.493 -0.208
39 molecules.