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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 B2PLYP=FULL/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.426 0.351
C4H10O Methyl propyl ether rCC 1.530 1.102 -0.428
C4H10O Methyl propyl ether rCH 1.099 1.408 0.309
C4H6 1-Methylcyclopropene rCH 1.085 4.238 3.153
C4H6 1-Methylcyclopropene rCH 1.087 3.434 2.347
C4H6 1-Methylcyclopropene rCC 1.476 2.272 0.796
C4H6 1-Methylcyclopropene rCH 1.087 1.841 0.754
C4H6 1-Methylcyclopropene rCH 1.098 1.789 0.691
C4H6 1-Methylcyclopropene rCH 1.098 1.770 0.672
C4H6 1-Methylcyclopropene rCH 1.070 1.515 0.445
C4H6 1-Methylcyclopropene rCC 1.515 1.100 -0.415
C4H6 1-Methylcyclopropene rCC 1.300 1.516 0.216
CH3SO2NH2 methanesulfonamide rCN 1.207 1.711 0.504
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
ClOOCl Dichlorine dioxide rOCl 1.704 1.833 0.129
ClOOCl Dichlorine dioxide rOO 1.426 1.318 -0.108
Ar2+ Argon diatomic cation rArAr 2.320 2.548 0.228
Ar2 Argon diatomic rArAr 3.758 3.936 0.178
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.105 -0.135
Be2 Beryllium diatomic rBeBe 2.460 2.563 0.103
S4 Sulfur tetramer rSS 2.155 2.664 0.509
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
AlP Aluminum monophosphide rAlP 2.220 2.101 -0.119
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.709 0.106
25 molecules.