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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/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
HNCS Isothiocyanic acid rCN 1.207 1.583 0.376
HNCS Isothiocyanic acid rCS 1.567 1.211 -0.356
CH3SO2NH2 methanesulfonamide rCN 1.207 1.684 0.477
H2SO4 Sulfuric acid rOH 0.970 2.851 1.881
KH Potassium hydride rKH 2.243 2.347 0.104
CuCl Copper monochloride rCuCl 2.051 2.183 0.132
NF3 Nitrogen trifluoride rNF 1.365 1.468 0.103
PF3 Phosphorus trifluoride rFP 1.561 1.677 0.116
CaBr Calcium monobromide rCaBr 2.594 2.712 0.119
N2O3 Dinitrogen trioxide rNN 1.864 1.761 -0.103
LiK Lithium Potassium rLiK 3.270 3.371 0.101
GaP Gallium monophosphide rPGa 2.450 2.257 -0.193
Ne2 Neon dimer rNeNe 3.100 2.599 -0.501
Ar2 Argon dimer rArAr 3.758 4.215 0.457
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
CrH Chromium hydride rHCr 1.655 1.810 0.155
Be2 Beryllium diatomic rBeBe 2.460 4.644 2.184
CaH Calcium monohydride rCaH 2.003 2.152 0.150
CaCl calcium monochloride rClCa 2.437 2.569 0.132
CaS Calcium sulfide rSCa 2.318 2.523 0.205
HBO Boron hydride oxide rBO 1.200 2.389 1.189
AlP Aluminum monophosphide rAlP 2.220 2.112 -0.108
K2 Potassium dimer rKK 3.905 4.096 0.191
Mg2 Magnesium diatomic rMgMg 3.891 2.595 -1.296
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
ClS2 Sulfur chloride rSS 1.906 3.511 1.605
CaC Calcium monocarbide rCCa 2.302 2.415 0.113
31 molecules.