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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=FULL/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 4.051 3.091
C3H6O 2-Propen-1-ol rCH 1.092 3.461 2.369
C3H6O 2-Propen-1-ol rCH 1.091 2.744 1.653
C3H6O 2-Propen-1-ol rCH 1.078 2.488 1.410
C3H6O 2-Propen-1-ol rCH 1.102 2.339 1.237
C3H6O 2-Propen-1-ol rCH 1.096 2.088 0.992
C3H6O 2-Propen-1-ol rCO 1.428 2.078 0.650
C3H6O 2-Propen-1-ol rCC 1.337 1.925 0.588
C3H6O 2-Propen-1-ol rCC 1.502 0.959 -0.543
C3H3NO Isoxazole rCH 1.075 1.408 0.333
C2H4O3 trioxolane124 rCN 1.303 2.166 0.863
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H10O Methyl propyl ether rCH 1.099 1.403 0.304
GaAs Gallium arsenide rGaAs 2.530 2.417 -0.113
CaO Calcium monoxide rOCa 1.822 2.110 0.288
C4H6 1-Methylcyclopropene rCH 1.085 4.204 3.119
C4H6 1-Methylcyclopropene rCH 1.087 3.400 2.313
C4H6 1-Methylcyclopropene rCC 1.476 2.247 0.771
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
C4H6 1-Methylcyclopropene rCH 1.098 1.771 0.673
C4H6 1-Methylcyclopropene rCH 1.098 1.753 0.655
C4H6 1-Methylcyclopropene rCH 1.070 1.502 0.432
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
C4H6 1-Methylcyclopropene rCC 1.300 1.502 0.202
CH3SO2NH2 methanesulfonamide rCN 1.207 1.654 0.448
CuCl Copper monochloride rCuCl 2.051 1.938 -0.114
PF3 Phosphorus trifluoride rFP 1.561 1.670 0.109
VO Vanadium monoxide rVO 1.589 1.485 -0.104
NaK Sodium Potassium rNaK 3.589 3.415 -0.174
GaP Gallium monophosphide rPGa 2.450 2.176 -0.274
Ne2 Neon diatomic rNeNe 3.100 2.527 -0.573
Cu2 Copper diatomic rCuCu 2.220 1.984 -0.236
CuF Copper monofluoride rCuF 1.745 1.617 -0.127
SeO3 selenium trioxide rSeO 1.688 1.586 -0.102
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.250 0.210
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.069 -0.171
HSSSH trisulfane rHS 1.344 2.050 0.706
CrH Chromium hydride rHCr 1.655 1.761 0.106
Be2 Beryllium diatomic rBeBe 2.460 2.624 0.164
S4 Sulfur tetramer rSS 2.155 2.581 0.426
CaS Calcium sulfide rSCa 2.318 2.455 0.137
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.220 2.043 -0.177
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.109
44 molecules.