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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 PBEPBE/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.422 0.347
C2H4O3 trioxolane124 rCN 1.303 2.200 0.897
C4H10O Methyl propyl ether rCC 1.530 1.100 -0.430
C4H10O Methyl propyl ether rCH 1.099 1.415 0.316
C4H6 1-Methylcyclopropene rCH 1.085 4.228 3.143
C4H6 1-Methylcyclopropene rCH 1.087 3.424 2.337
C4H6 1-Methylcyclopropene rCC 1.476 2.267 0.791
C4H6 1-Methylcyclopropene rCH 1.087 1.839 0.752
C4H6 1-Methylcyclopropene rCH 1.098 1.788 0.690
C4H6 1-Methylcyclopropene rCH 1.098 1.765 0.667
C4H6 1-Methylcyclopropene rCH 1.070 1.513 0.443
C4H6 1-Methylcyclopropene rCC 1.515 1.099 -0.416
C4H6 1-Methylcyclopropene rCC 1.300 1.512 0.212
CH3SO2NH2 methanesulfonamide rCN 1.207 1.704 0.497
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
Ne2 Neon diatomic rNeNe 3.100 2.796 -0.304
Ne2+ Neon diatomic cation rNeNe 1.765 1.931 0.166
ClOOCl Dichlorine dioxide rOCl 1.704 1.899 0.195
ClOOCl Dichlorine dioxide rOO 1.426 1.270 -0.156
Ar2+ Argon diatomic cation rArAr 2.320 2.574 0.254
Ar2 Argon diatomic rArAr 3.758 3.960 0.202
ClNO2 Nitryl chloride rNCl 1.840 1.941 0.101
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.296 0.256
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.098 -0.142
HSSSH trisulfane rHS 1.344 2.081 0.738
AlP Aluminum monophosphide rAlP 2.400 2.228 -0.172
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
Mg2 Magnesium diatomic rMgMg 3.891 3.502 -0.389
Al2 Aluminum diatomic rAlAl 2.701 2.492 -0.209
29 molecules.