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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 G2

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
C4H10O Methyl propyl ether rCC 1.530 1.086 -0.444
C4H10O Methyl propyl ether rCH 1.099 1.391 0.292
CaO Calcium monoxide rOCa 1.822 2.031 0.208
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
CaBr Calcium monobromide rCaBr 2.594 2.715 0.122
N2O4 Dinitrogen tetroxide rNN 1.782 1.580 -0.202
LiK Lithium Potassium rLiK 3.270 3.428 0.158
GaP Gallium monophosphide rPGa 2.450 2.283 -0.167
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 1.558 -0.130
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
CaH Calcium monohydride rCaH 2.003 2.124 0.121
CaCl calcium monochloride rClCa 2.437 2.583 0.146
S4 Sulfur tetramer rSS 2.155 1.987 -0.168
CaS Calcium sulfide rSCa 2.318 2.526 0.209
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 2.524 -1.366
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
CaC Calcium monocarbide rCCa 2.302 2.412 0.111
44 molecules.