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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 MP4=FULL/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.729 -0.860
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
Ar2 Argon dimer rArAr 3.758 4.375 0.617
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.538 0.447
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.094 -0.446
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.505 0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
C3H3NO Oxazole rCH 1.075 1.399 0.324
C4H8O2 Ethyl acetate rCO 1.203 1.513 0.310
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.525 0.300
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
Mg2 Magnesium diatomic rMgMg 3.891 4.165 0.274
ClF3 Chlorine trifluoride rFCl 1.597 1.825 0.228
ClF3 Chlorine trifluoride rFCl 1.597 1.825 0.228
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.258 0.218
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
Be2 Beryllium diatomic rBeBe 2.460 2.605 0.145
ClF3 Chlorine trifluoride rFCl 1.697 1.825 0.128
ClF3 Chlorine trifluoride rFCl 1.697 1.825 0.128
C5H8O Cyclopentanone rCH 1.095 1.216 0.121
ScO Scandium monoxide rOSc 1.668 1.766 0.098
C3H3NO Oxazole rCN 1.395 1.302 -0.094
C2 Carbon diatomic rCC 1.243 1.332 0.090
BeO beryllium oxide rBeO 1.331 1.413 0.082
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
AsN Arsenic mononitride rNAs 1.618 1.695 0.077
SiP Silicon monophosphide rSiP 2.078 2.002 -0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.768 0.071
ClF3 Chlorine trifluoride rFCl 1.697 1.768 0.071
ClF3 Chlorine trifluoride rFCl 1.597 1.665 0.068
ClF3 Chlorine trifluoride rFCl 1.597 1.665 0.068
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
Cl2 Chlorine diatomic rClCl 1.988 2.049 0.061
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.089 0.059
B2 Boron diatomic rBB 1.590 1.534 -0.056
F2SO Thionyl Fluoride rFS 1.585 1.641 0.056
SCl sulfur monochloride rSCl 1.975 2.030 0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
ScH Scandium monohydride rHSc 1.775 1.721 -0.054
PS phosphorus sulfide rPS 1.900 1.952 0.052
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
51 molecules.