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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/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.442 0.367
C2H4O3 trioxolane124 rCN 1.303 2.259 0.956
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.450 0.351
CaO Calcium monoxide rOCa 1.822 2.095 0.273
C4H6 1-Methylcyclopropene rCH 1.085 4.197 3.112
C4H6 1-Methylcyclopropene rCH 1.087 3.453 2.366
C4H6 1-Methylcyclopropene rCC 1.476 2.276 0.800
C4H6 1-Methylcyclopropene rCH 1.087 1.830 0.743
C4H6 1-Methylcyclopropene rCH 1.098 1.779 0.681
C4H6 1-Methylcyclopropene rCH 1.098 1.768 0.670
C4H6 1-Methylcyclopropene rCH 1.070 1.539 0.469
C4H6 1-Methylcyclopropene rCC 1.515 1.084 -0.431
C4H6 1-Methylcyclopropene rCC 1.300 1.541 0.241
CH3SO2NH2 methanesulfonamide rCN 1.207 1.630 0.423
KCl Potassium Chloride rKCl 2.667 2.883 0.217
KH Potassium hydride rKH 2.243 2.387 0.144
CaBr Calcium monobromide rCaBr 2.594 2.716 0.122
LiK Lithium Potassium rLiK 3.270 3.453 0.183
GaP Gallium monophosphide rPGa 2.450 2.256 -0.194
Ne2 Neon diatomic rNeNe 3.100 2.987 -0.113
NCl nitrogen monochloride rNCl 1.611 1.718 0.107
Ar2 Argon diatomic rArAr 3.758 3.999 0.241
Ar2+ Argon diatomic cation rArAr 2.320 2.519 0.199
CuF Copper monofluoride rCuF 1.745 1.627 -0.118
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.265 0.225
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.074 -0.166
HSSSH trisulfane rHS 1.344 2.057 0.714
CrH Chromium hydride rHCr 1.655 1.772 0.117
Be2 Beryllium diatomic rBeBe 2.460 4.607 2.147
CaH Calcium monohydride rCaH 2.003 2.207 0.205
S4 Sulfur tetramer rSS 2.155 2.043 -0.112
CaS Calcium sulfide rSCa 2.318 2.577 0.260
AlP Aluminum monophosphide rAlP 2.400 2.208 -0.192
AlP Aluminum monophosphide rAlP 2.220 2.062 -0.158
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
K2 Potassium diatomic rKK 3.905 4.187 0.281
Mg2 Magnesium diatomic rMgMg 3.891 4.469 0.578
CaC Calcium monocarbide rCCa 2.302 2.464 0.163
39 molecules.