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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 MP2/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H6O 2-Propen-1-ol rOH 0.960 4.061 3.101
C3H6O 2-Propen-1-ol rCH 1.092 3.471 2.379
C3H6O 2-Propen-1-ol rCH 1.091 2.751 1.660
C3H6O 2-Propen-1-ol rCH 1.078 2.495 1.417
C3H6O 2-Propen-1-ol rCH 1.102 2.346 1.244
C3H6O 2-Propen-1-ol rCH 1.096 2.092 0.996
C3H6O 2-Propen-1-ol rCO 1.428 2.081 0.653
C3H6O 2-Propen-1-ol rCC 1.337 1.929 0.592
C3H6O 2-Propen-1-ol rCC 1.502 0.960 -0.542
C3H3NO Isoxazole rCH 1.075 1.412 0.337
C2H4O3 trioxolane124 rCN 1.303 2.172 0.868
C4H10O Methyl propyl ether rCC 1.530 1.092 -0.438
C4H10O Methyl propyl ether rCH 1.099 1.406 0.307
CaO Calcium monoxide rOCa 1.822 2.111 0.289
CuO Copper Monoxide rCuO 1.724 1.589 -0.136
C4H6 1-Methylcyclopropene rCH 1.085 4.215 3.130
C4H6 1-Methylcyclopropene rCH 1.087 3.412 2.325
C4H6 1-Methylcyclopropene rCC 1.476 2.253 0.777
C4H6 1-Methylcyclopropene rCH 1.087 1.827 0.740
C4H6 1-Methylcyclopropene rCH 1.098 1.775 0.677
C4H6 1-Methylcyclopropene rCH 1.098 1.757 0.659
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
C4H6 1-Methylcyclopropene rCC 1.515 1.089 -0.426
C4H6 1-Methylcyclopropene rCC 1.300 1.508 0.208
CH3SO2NH2 methanesulfonamide rCN 1.207 1.662 0.455
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
NaK Sodium Potassium rNaK 3.589 3.444 -0.145
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
Ne2 Neon diatomic rNeNe 3.100 2.531 -0.569
Cu2 Copper diatomic rCuCu 2.220 2.016 -0.204
Ar2+ Argon diatomic cation rArAr 2.320 2.421 0.101
CuF Copper monofluoride rCuF 1.745 1.639 -0.106
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
HSSSH trisulfane rHS 1.344 2.058 0.715
CrH Chromium hydride rHCr 1.655 1.775 0.120
Li2 Lithium diatomic rLiLi 2.673 2.780 0.107
Be2 Beryllium diatomic rBeBe 2.460 2.705 0.245
S4 Sulfur tetramer rSS 2.155 2.594 0.439
CaS Calcium sulfide rSCa 2.318 2.457 0.139
AlP Aluminum monophosphide rAlP 2.400 2.198 -0.202
AlP Aluminum monophosphide rAlP 2.220 2.054 -0.166
Mg2 Magnesium diatomic rMgMg 3.891 2.558 -1.332
Al2 Aluminum diatomic rAlAl 2.701 2.271 -0.430
44 molecules.