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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 PBEPBEultrafine/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.764 -0.825
CH3CH2SH ethanethiol rCH 1.095 1.846 0.751
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.107 -0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.108 -0.414
Mg2 Magnesium diatomic rMgMg 3.891 3.501 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.110 -0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
NH3NH3 Ammonia Dimer rCC 1.394 1.032 -0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.035 -0.354
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
C3H3NO Oxazole rCH 1.075 1.395 0.320
CH3CH2SH ethanethiol rCC 1.528 1.846 0.318
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
Be2 Beryllium diatomic rBeBe 2.460 2.162 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.322 0.282
ClF3 Chlorine trifluoride rFCl 1.597 1.798 0.202
ClF3 Chlorine trifluoride rFCl 1.597 1.798 0.202
Ne2+ Neon dimer cation rNeNe 1.765 1.907 0.142
C5H8O Cyclopentanone rCH 1.095 1.219 0.124
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.118 -0.122
Ar2 Argon dimer rArAr 3.758 3.873 0.115
ClF3 Chlorine trifluoride rFCl 1.597 1.701 0.104
ClF3 Chlorine trifluoride rFCl 1.597 1.701 0.104
ClF3 Chlorine trifluoride rFCl 1.697 1.798 0.102
ClF3 Chlorine trifluoride rFCl 1.697 1.798 0.102
F2SO Thionyl Fluoride rFS 1.585 1.678 0.093
C12H8 biphenylene rCC 1.524 1.433 -0.091
C3H3NO Oxazole rCN 1.395 1.306 -0.090
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.120 0.089
SiF3 Silicon trifluoride radical rFSi 1.565 1.650 0.085
C2 Carbon diatomic rCC 1.243 1.327 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
C12H8 biphenylene rCC 1.432 1.511 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
AlCl Aluminum monochloride rAlCl 2.130 2.201 0.071
SO2 Sulfur dioxide rSO 1.432 1.501 0.068
Li2 Lithium diatomic rLiLi 2.673 2.741 0.068
GaAs Gallium arsenide rGaAs 2.530 2.598 0.068
B2 Boron diatomic rBB 1.590 1.657 0.067
SF5Cl sulfur chloropentafluoride rFS 1.576 1.643 0.067
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
F2SO Thionyl Fluoride rOS 1.413 1.474 0.062
SF Monosulfur monofluoride rSF 1.599 1.661 0.061
GaAs Gallium arsenide rGaAs 2.530 2.590 0.060
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.085 0.059
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
PO Phosphorus monoxide rPO 1.476 1.532 0.056
GaCl Gallium monochloride rClGa 2.202 2.257 0.055
SiH2Cl2 dichlorosilane rSiCl 2.033 2.088 0.055
HCNO fulminic acid rHC 1.027 1.081 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
PBr3 Phosphorus tribromide rPBr 2.220 2.274 0.054
BrO Bromine monoxide rOBr 1.718 1.771 0.054
SCl sulfur monochloride rSCl 1.975 2.027 0.051
SCl sulfur monochloride rSCl 1.975 2.026 0.051
70 molecules.