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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 PBEPBEultrafine/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.899 -1.084
C3H3NO Isoxazole rCH 1.075 1.425 0.350
C4H10O Methyl propyl ether rCC 1.530 1.105 -0.425
C4H10O Methyl propyl ether rCH 1.099 1.414 0.315
CaO Calcium monoxide rOCa 1.822 2.043 0.221
C4H6 1-Methylcyclopropene rCH 1.085 4.250 3.165
C4H6 1-Methylcyclopropene rCH 1.087 3.438 2.351
C4H6 1-Methylcyclopropene rCC 1.476 2.276 0.800
C4H6 1-Methylcyclopropene rCH 1.087 1.840 0.753
C4H6 1-Methylcyclopropene rCH 1.098 1.792 0.694
C4H6 1-Methylcyclopropene rCH 1.098 1.772 0.674
C4H6 1-Methylcyclopropene rCH 1.070 1.517 0.447
C4H6 1-Methylcyclopropene rCC 1.515 1.105 -0.410
C4H6 1-Methylcyclopropene rCC 1.300 1.511 0.211
CH3SO2NH2 methanesulfonamide rCN 1.207 1.720 0.513
ClFO3 Perchloryl fluoride rFCl 1.598 1.705 0.107
He2+ helium diatomic cation rHeHe 1.081 1.268 0.188
CaBr Calcium monobromide rCaBr 2.594 2.696 0.102
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
Ne2+ Neon diatomic cation rNeNe 1.765 1.878 0.113
ClOOCl Dichlorine dioxide rOCl 1.704 1.947 0.242
ClOOCl Dichlorine dioxide rOO 1.426 1.260 -0.166
Ar2+ Argon diatomic cation rArAr 2.320 2.681 0.361
Ar2 Argon diatomic rArAr 3.758 3.878 0.120
ClNO2 Nitryl chloride rNCl 1.840 1.952 0.112
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.297 0.257
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.098 -0.142
CaH Calcium monohydride rCaH 2.003 2.134 0.132
S4 Sulfur tetramer rSS 2.155 2.609 0.454
CaS Calcium sulfide rSCa 2.318 2.490 0.172
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.390
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.703 0.100
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
CaC Calcium monocarbide rCCa 2.302 2.435 0.134
36 molecules.