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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/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.414 0.339
C2H4O3 trioxolane124 rCN 1.303 2.198 0.894
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H10O Methyl propyl ether rCH 1.099 1.418 0.319
CaO Calcium monoxide rOCa 1.822 2.124 0.302
C4H6 1-Methylcyclopropene rCH 1.085 4.214 3.129
C4H6 1-Methylcyclopropene rCH 1.087 3.414 2.327
C4H6 1-Methylcyclopropene rCC 1.476 2.254 0.778
C4H6 1-Methylcyclopropene rCH 1.087 1.822 0.735
C4H6 1-Methylcyclopropene rCH 1.098 1.772 0.674
C4H6 1-Methylcyclopropene rCH 1.098 1.757 0.659
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
C4H6 1-Methylcyclopropene rCC 1.300 1.511 0.211
CH3SO2NH2 methanesulfonamide rCN 1.207 1.679 0.472
ClFO3 Perchloryl fluoride rFCl 1.598 1.712 0.114
KF Potassium Fluoride rKF 2.171 2.272 0.100
CaBr Calcium monobromide rCaBr 2.594 2.726 0.133
LiK Lithium Potassium rLiK 3.270 3.395 0.125
FO Oxygen monofluoride rFO 1.354 1.510 0.156
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
CaOH Calcium monohydroxide rOCa 1.976 2.118 0.142
Ar2 Argon diatomic rArAr 3.758 4.052 0.294
Ar2+ Argon diatomic cation rArAr 2.320 2.503 0.183
CaF Calcium monofluoride rFCa 1.967 2.101 0.134
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.074 -0.166
HSSSH trisulfane rHS 1.344 2.068 0.724
Li2 Lithium diatomic rLiLi 2.673 2.777 0.104
Be2 Beryllium diatomic rBeBe 2.460 4.222 1.762
CaH Calcium monohydride rCaH 2.003 2.111 0.109
FOO Dioxygen monofluoride radical rFO 1.649 1.385 -0.264
CaCl calcium monochloride rClCa 2.437 2.572 0.135
FSN Thiazyl fluoride rFS 1.643 1.753 0.110
CaS Calcium sulfide rSCa 2.318 2.520 0.202
AlP Aluminum monophosphide rAlP 2.400 2.198 -0.202
AlP Aluminum monophosphide rAlP 2.220 2.050 -0.170
K2 Potassium diatomic rKK 3.905 4.063 0.158
Mg2 Magnesium diatomic rMgMg 3.891 2.552 -1.338
Al2 Aluminum diatomic rAlAl 2.701 2.468 -0.233
CaC Calcium monocarbide rCCa 2.302 2.431 0.129
41 molecules.