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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 M06-2X/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.424 0.349
C4H10O Methyl propyl ether rCC 1.530 1.095 -0.435
C4H10O Methyl propyl ether rCH 1.099 1.402 0.303
CaO Calcium monoxide rOCa 1.822 2.025 0.203
C4H6 1-Methylcyclopropene rCH 1.085 4.214 3.129
C4H6 1-Methylcyclopropene rCH 1.087 3.413 2.326
C4H6 1-Methylcyclopropene rCC 1.476 2.255 0.779
C4H6 1-Methylcyclopropene rCH 1.087 1.825 0.738
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.098 1.761 0.663
C4H6 1-Methylcyclopropene rCH 1.070 1.503 0.433
C4H6 1-Methylcyclopropene rCC 1.515 1.093 -0.422
C4H6 1-Methylcyclopropene rCC 1.300 1.501 0.201
CH3SO2NH2 methanesulfonamide rCN 1.207 1.675 0.468
NaK Sodium Potassium rNaK 3.589 3.389 -0.200
GaP Gallium monophosphide rPGa 2.450 2.224 -0.226
Ne2 Neon diatomic rNeNe 3.100 2.569 -0.531
Ar2 Argon diatomic rArAr 3.758 3.999 0.241
Ar2+ Argon diatomic cation rArAr 2.320 2.545 0.225
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
HSSSH trisulfane rHS 1.344 2.074 0.731
Be2 Beryllium diatomic rBeBe 2.460 2.767 0.307
CaH Calcium monohydride rCaH 2.003 2.119 0.116
CaS Calcium sulfide rSCa 2.318 2.480 0.162
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
Na2 Sodium diatomic rNaNa 3.079 2.949 -0.130
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.108
CaC Calcium monocarbide rCCa 2.302 2.405 0.104
30 molecules.