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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 B97D3/6-31G**

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 1.100 -0.430
C4H10O Methyl propyl ether rCH 1.099 1.416 0.317
CaO Calcium monoxide rOCa 1.822 2.044 0.222
C4H6 1-Methylcyclopropene rCH 1.085 4.237 3.152
C4H6 1-Methylcyclopropene rCH 1.087 3.428 2.341
C4H6 1-Methylcyclopropene rCC 1.476 2.268 0.792
C4H6 1-Methylcyclopropene rCH 1.087 1.833 0.746
C4H6 1-Methylcyclopropene rCH 1.098 1.786 0.688
C4H6 1-Methylcyclopropene rCH 1.098 1.766 0.668
C4H6 1-Methylcyclopropene rCH 1.070 1.510 0.440
C4H6 1-Methylcyclopropene rCC 1.515 1.100 -0.415
C4H6 1-Methylcyclopropene rCC 1.300 1.507 0.207
CH3SO2NH2 methanesulfonamide rCN 1.207 1.720 0.513
He2+ helium diatomic cation rHeHe 1.081 1.190 0.109
CaBr Calcium monobromide rCaBr 2.594 2.728 0.135
N2O4 Dinitrogen tetroxide rNN 1.782 1.889 0.107
Ar2 Argon diatomic rArAr 3.758 3.899 0.141
S4 Sulfur tetramer rSS 2.155 2.502 0.347
CaS Calcium sulfide rSCa 2.318 2.501 0.183
CaC Calcium monocarbide rCCa 2.302 2.458 0.157
21 molecules.