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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 G3

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SH Methanethiol rCS 1.818 1.623 -0.195
C3H3NO Isoxazole rCH 1.075 1.428 0.353
C2H4O3 trioxolane124 rCN 1.303 2.161 0.858
C5H6 1,3-Cyclopentadiene rCC 1.340 3.307 1.967
C5H6 1,3-Cyclopentadiene rCC 1.460 1.074 -0.386
C5H6 1,3-Cyclopentadiene rCC 1.540 1.329 -0.211
C4H10O Methyl propyl ether rCC 1.530 1.086 -0.444
C4H10O Methyl propyl ether rCH 1.099 1.391 0.292
C4H6 1-Methylcyclopropene rCH 1.085 4.184 3.099
C4H6 1-Methylcyclopropene rCH 1.087 3.411 2.324
C4H6 1-Methylcyclopropene rCC 1.476 2.245 0.769
C4H6 1-Methylcyclopropene rCH 1.087 1.806 0.719
C4H6 1-Methylcyclopropene rCH 1.098 1.763 0.665
C4H6 1-Methylcyclopropene rCH 1.098 1.750 0.652
C4H6 1-Methylcyclopropene rCC 1.515 1.084 -0.431
C4H6 1-Methylcyclopropene rCH 1.070 1.496 0.426
C4H6 1-Methylcyclopropene rCC 1.300 1.495 0.195
CH3SO2NH2 methanesulfonamide rCN 1.207 1.650 0.443
HCP+ Phosphaethyne cation rCP 1.601 1.073 -0.528
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
FNO2 Nitryl fluoride rNF 1.467 1.344 -0.124
N2O4 Dinitrogen tetroxide rNN 1.782 1.581 -0.201
LiK Lithium Potassium rLiK 3.270 3.431 0.161
GaP Gallium monophosphide rPGa 2.450 2.309 -0.141
Ne2 Neon diatomic rNeNe 3.100 2.992 -0.108
NaLi lithium sodium rLiNa 2.889 2.999 0.110
NaO sodium monoxide rONa 2.052 1.924 -0.127
Ar2+ Argon diatomic cation rArAr 2.320 2.515 0.195
SeO3 selenium trioxide rSeO 1.688 1.552 -0.135
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.289 0.249
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
HSSSH trisulfane rHS 1.344 2.061 0.718
CrH Chromium hydride rHCr 1.655 1.801 0.146
Be2 Beryllium diatomic rBeBe 2.460 2.656 0.196
S4 Sulfur tetramer rSS 2.155 1.987 -0.168
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
K2 Potassium diatomic rKK 3.905 4.163 0.258
Mg2 Magnesium diatomic rMgMg 3.891 7.000 3.109
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
41 molecules.