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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 CCD/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.438 0.363
C4H10O Methyl propyl ether rCC 1.530 1.104 -0.426
C4H10O Methyl propyl ether rCH 1.099 1.419 0.320
C4H6 1-Methylcyclopropene rCH 1.085 4.251 3.166
C4H6 1-Methylcyclopropene rCH 1.087 3.452 2.365
C4H6 1-Methylcyclopropene rCC 1.476 2.280 0.804
C4H6 1-Methylcyclopropene rCH 1.087 1.845 0.758
C4H6 1-Methylcyclopropene rCH 1.098 1.795 0.697
C4H6 1-Methylcyclopropene rCH 1.098 1.780 0.682
C4H6 1-Methylcyclopropene rCH 1.070 1.523 0.453
C4H6 1-Methylcyclopropene rCC 1.515 1.101 -0.414
C4H6 1-Methylcyclopropene rCC 1.300 1.527 0.227
CH3SO2NH2 methanesulfonamide rCN 1.207 1.702 0.495
GaP Gallium monophosphide rPGa 2.450 2.287 -0.163
Ne2 Neon diatomic rNeNe 3.100 3.272 0.172
Ar2 Argon diatomic rArAr 3.758 4.051 0.293
Ar2+ Argon diatomic cation rArAr 2.320 2.478 0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.316 0.276
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.115 -0.125
HSSSH trisulfane rHS 1.344 2.105 0.761
Be2 Beryllium diatomic rBeBe 2.460 4.585 2.125
AlP Aluminum monophosphide rAlP 2.400 2.271 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.117 -0.103
Na2 Sodium diatomic rNaNa 3.079 3.200 0.121
Mg2 Magnesium diatomic rMgMg 3.891 4.946 1.055
25 molecules.