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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 MP2=FULL/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.412 0.337
C2H4O3 trioxolane124 rCN 1.303 2.190 0.887
C4H10O Methyl propyl ether rCC 1.530 1.089 -0.441
C4H10O Methyl propyl ether rCH 1.099 1.413 0.314
CaO Calcium monoxide rOCa 1.822 2.042 0.220
CuO Copper Monoxide rCuO 1.724 1.599 -0.126
C4H6 1-Methylcyclopropene rCH 1.085 4.211 3.126
C4H6 1-Methylcyclopropene rCH 1.087 3.412 2.325
C4H6 1-Methylcyclopropene rCC 1.476 2.251 0.775
C4H6 1-Methylcyclopropene rCH 1.087 1.817 0.730
C4H6 1-Methylcyclopropene rCH 1.098 1.770 0.672
C4H6 1-Methylcyclopropene rCH 1.098 1.755 0.657
C4H6 1-Methylcyclopropene rCH 1.070 1.505 0.435
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
C4H6 1-Methylcyclopropene rCC 1.300 1.505 0.205
CH3SO2NH2 methanesulfonamide rCN 1.207 1.678 0.471
CaBr Calcium monobromide rCaBr 2.594 2.708 0.114
LiK Lithium Potassium rLiK 3.270 3.390 0.120
FO Oxygen monofluoride rFO 1.354 1.506 0.152
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
Ne2 Neon diatomic rNeNe 3.100 2.589 -0.511
Cu2 Copper diatomic rCuCu 2.220 2.017 -0.203
NaO sodium monoxide rONa 2.052 1.929 -0.123
Ar2 Argon diatomic rArAr 3.758 4.146 0.388
Ar2+ Argon diatomic cation rArAr 2.320 2.518 0.198
CuF Copper monofluoride rCuF 1.745 1.638 -0.107
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
HSSSH trisulfane rHS 1.344 2.067 0.724
CrH Chromium hydride rHCr 1.655 1.763 0.108
Li2 Lithium diatomic rLiLi 2.673 2.773 0.100
Be2 Beryllium diatomic rBeBe 2.460 3.902 1.442
CaH Calcium monohydride rCaH 2.003 2.112 0.109
FOO Dioxygen monofluoride radical rFO 1.649 1.383 -0.266
CaCl calcium monochloride rClCa 2.437 2.566 0.129
S4 Sulfur tetramer rSS 2.155 2.844 0.689
CaS Calcium sulfide rSCa 2.318 2.515 0.197
AlP Aluminum monophosphide rAlP 2.400 2.197 -0.203
AlP Aluminum monophosphide rAlP 2.220 2.050 -0.170
K2 Potassium diatomic rKK 3.905 4.066 0.161
Mg2 Magnesium diatomic rMgMg 3.891 4.390 0.500
Al2 Aluminum diatomic rAlAl 2.701 2.469 -0.232
CaC Calcium monocarbide rCCa 2.302 2.409 0.108
43 molecules.