return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 MP4=FULL/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.105 -0.425
C4H10O Methyl propyl ether rCH 1.099 1.428 0.329
FNO2 Nitryl fluoride rNF 1.467 1.577 0.110
GaP Gallium monophosphide rPGa 2.450 2.269 -0.181
Ar2 Argon diatomic rArAr 3.758 3.968 0.210
Ar2+ Argon diatomic cation rArAr 2.320 2.477 0.157
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.116 -0.124
Be2 Beryllium diatomic rBeBe 2.460 2.623 0.163
FSN Thiazyl fluoride rFS 1.643 1.791 0.148
S4 Sulfur tetramer rSS 2.155 2.708 0.553
GeO Germanium monoxide rOGe 1.625 1.732 0.107
AlP Aluminum monophosphide rAlP 2.400 2.257 -0.143
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
Na2 Sodium diatomic rNaNa 3.079 3.186 0.107
Mg2 Magnesium diatomic rMgMg 3.891 4.243 0.353
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.744 0.141
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.824 0.111
18 molecules.