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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 PBEPBE/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.428 0.353
C4H10O Methyl propyl ether rCC 1.530 1.107 -0.423
C4H10O Methyl propyl ether rCH 1.099 1.420 0.321
SO2F2 Sulfuryl fluoride rFS 1.530 1.640 0.110
C4H6 1-Methylcyclopropene rCH 1.085 4.253 3.168
C4H6 1-Methylcyclopropene rCH 1.087 3.442 2.355
C4H6 1-Methylcyclopropene rCC 1.476 2.281 0.805
C4H6 1-Methylcyclopropene rCH 1.087 1.850 0.763
C4H6 1-Methylcyclopropene rCH 1.098 1.800 0.702
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.070 1.520 0.450
C4H6 1-Methylcyclopropene rCC 1.515 1.107 -0.408
C4H6 1-Methylcyclopropene rCC 1.300 1.520 0.220
CH3SO2NH2 methanesulfonamide rCN 1.207 1.738 0.531
HClO4 perchloric acid rOCl 1.641 1.778 0.137
F2SO Thionyl Fluoride rFS 1.585 1.688 0.103
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
Ne2+ Neon diatomic cation rNeNe 1.765 1.924 0.159
ClOOCl Dichlorine dioxide rOCl 1.704 1.932 0.228
ClOOCl Dichlorine dioxide rOO 1.426 1.257 -0.169
Ar2+ Argon diatomic cation rArAr 2.320 2.607 0.287
Ar2 Argon diatomic rArAr 3.758 3.931 0.173
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.319 0.279
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.119 -0.121
HSSSH trisulfane rHS 1.344 2.104 0.761
FSN Thiazyl fluoride rFS 1.643 1.764 0.121
S4 Sulfur tetramer rSS 2.155 2.304 0.149
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
Mg2 Magnesium diatomic rMgMg 3.891 3.497 -0.393
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.735 0.132
31 molecules.