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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 B2PLYP=FULL/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.426 0.351
C4H10O Methyl propyl ether rCC 1.530 1.099 -0.431
C4H10O Methyl propyl ether rCH 1.099 1.417 0.318
C4H6 1-Methylcyclopropene rCH 1.085 4.233 3.148
C4H6 1-Methylcyclopropene rCH 1.087 3.435 2.348
C4H6 1-Methylcyclopropene rCC 1.476 2.271 0.795
C4H6 1-Methylcyclopropene rCH 1.087 1.837 0.750
C4H6 1-Methylcyclopropene rCH 1.098 1.787 0.689
C4H6 1-Methylcyclopropene rCH 1.098 1.770 0.672
C4H6 1-Methylcyclopropene rCH 1.070 1.517 0.447
C4H6 1-Methylcyclopropene rCC 1.515 1.097 -0.418
C4H6 1-Methylcyclopropene rCC 1.300 1.520 0.220
CH3SO2NH2 methanesulfonamide rCN 1.207 1.713 0.506
GaP Gallium monophosphide rPGa 2.450 2.266 -0.184
Ar2 Argon diatomic rArAr 3.758 4.132 0.374
Ar2+ Argon diatomic cation rArAr 2.320 2.514 0.194
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.110 -0.130
FSN Thiazyl fluoride rFS 1.643 1.757 0.114
S4 Sulfur tetramer rSS 2.155 2.651 0.496
AlP Aluminum monophosphide rAlP 2.400 2.245 -0.155
AlP Aluminum monophosphide rAlP 2.220 2.104 -0.116
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.710 0.107
23 molecules.