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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 SVWN/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.774 -1.209
C3H3NO Isoxazole rCH 1.075 1.407 0.332
C4H10O Methyl propyl ether rCC 1.530 1.101 -0.429
C4H10O Methyl propyl ether rCH 1.099 1.389 0.290
C4H6 1-Methylcyclopropene rCH 1.085 4.206 3.121
C4H6 1-Methylcyclopropene rCH 1.087 3.386 2.299
C4H6 1-Methylcyclopropene rCC 1.476 2.253 0.777
C4H6 1-Methylcyclopropene rCH 1.087 1.838 0.751
C4H6 1-Methylcyclopropene rCH 1.098 1.788 0.690
C4H6 1-Methylcyclopropene rCH 1.098 1.761 0.663
C4H6 1-Methylcyclopropene rCH 1.070 1.495 0.425
C4H6 1-Methylcyclopropene rCC 1.515 1.099 -0.416
C4H6 1-Methylcyclopropene rCC 1.300 1.495 0.195
CH3SO2NH2 methanesulfonamide rCN 1.207 1.662 0.455
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.110 2.311 0.201
ClOOCl Dichlorine dioxide rOO 1.426 1.271 -0.155
ClOOCl Dichlorine dioxide rOCl 1.704 1.824 0.119
Ar2 Argon diatomic rArAr 3.758 3.393 -0.365
Ar2+ Argon diatomic cation rArAr 2.320 2.468 0.148
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.255 0.215
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.072 -0.168
HSSSH trisulfane rHS 1.344 2.054 0.711
S4 Sulfur tetramer rSS 2.155 2.263 0.108
AlP Aluminum monophosphide rAlP 2.400 2.199 -0.201
AlP Aluminum monophosphide rAlP 2.220 2.066 -0.154
Na2 Sodium diatomic rNaNa 3.079 2.973 -0.106
Mg2 Magnesium diatomic rMgMg 3.891 3.371 -0.520
28 molecules.