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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 CID/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.425 0.350
C2H4O3 trioxolane124 rCN 1.303 2.155 0.852
C4H10O Methyl propyl ether rCC 1.530 1.089 -0.441
C4H10O Methyl propyl ether rCH 1.099 1.396 0.297
ZnS Zinc sulfide rSZn 2.046 2.164 0.117
C4H6 1-Methylcyclopropene rCH 1.085 4.199 3.114
C4H6 1-Methylcyclopropene rCH 1.087 3.414 2.327
C4H6 1-Methylcyclopropene rCC 1.476 2.252 0.776
C4H6 1-Methylcyclopropene rCH 1.087 1.820 0.733
C4H6 1-Methylcyclopropene rCH 1.098 1.770 0.672
C4H6 1-Methylcyclopropene rCH 1.098 1.755 0.657
C4H6 1-Methylcyclopropene rCH 1.070 1.504 0.434
C4H6 1-Methylcyclopropene rCC 1.515 1.088 -0.427
C4H6 1-Methylcyclopropene rCC 1.300 1.506 0.206
CH3SO2NH2 methanesulfonamide rCN 1.207 1.651 0.444
N2O4 Dinitrogen tetroxide rNN 1.782 1.629 -0.153
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
Ne2 Neon diatomic rNeNe 3.100 2.841 -0.259
NaO sodium monoxide rONa 2.052 1.946 -0.106
Ar2 Argon diatomic rArAr 3.758 4.473 0.715
Ar2+ Argon diatomic cation rArAr 2.320 2.485 0.165
SeO3 selenium trioxide rSeO 1.688 1.574 -0.114
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.261 0.221
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.070 -0.170
HSSSH trisulfane rHS 1.344 2.075 0.732
Be2 Beryllium diatomic rBeBe 2.460 4.763 2.303
S4 Sulfur tetramer rSS 2.155 2.054 -0.101
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.220 2.067 -0.153
Mg2 Magnesium diatomic rMgMg 3.891 4.810 0.920
Al2 Aluminum diatomic rAlAl 2.701 2.265 -0.436
31 molecules.