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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 B3LYPultrafine/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 4.815 1.057
VO Vanadium monoxide rVO 1.589 0.765 -0.825
CH3CH2SH ethanethiol rCH 1.095 1.848 0.753
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.096 -0.444
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.098 -0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
CH3CH2SH ethanethiol rCC 1.528 1.848 0.320
C3H3NO Oxazole rCH 1.075 1.393 0.318
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.318 0.278
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.180
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.180
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.114 -0.126
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
C3H3NO Oxazole rCN 1.395 1.296 -0.099
C12H8 biphenylene rCC 1.524 1.426 -0.098
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
C12H8 biphenylene rCC 1.432 1.513 0.081
F2SO Thionyl Fluoride rFS 1.585 1.665 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.080
AlCl Aluminum monochloride rAlCl 2.130 2.207 0.077
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.107 0.077
C2 Carbon diatomic rCC 1.243 1.316 0.073
GaAs Gallium arsenide rGaAs 2.530 2.601 0.071
Ne2+ Neon dimer cation rNeNe 1.765 1.836 0.071
GaCl Gallium monochloride rClGa 2.202 2.270 0.068
SiF3 Silicon trifluoride radical rFSi 1.565 1.633 0.068
GaAs Gallium arsenide rGaAs 2.530 2.597 0.067
B2 Boron diatomic rBB 1.590 1.653 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
ClF3 Chlorine trifluoride rFCl 1.597 1.657 0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.657 0.060
B2 Boron diatomic rBB 1.590 1.531 -0.059
SCl2 Sulfur dichloride rSCl 2.014 2.072 0.058
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.084 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
PBr3 Phosphorus tribromide rPBr 2.220 2.276 0.056
SF5Cl sulfur chloropentafluoride rFS 1.576 1.631 0.055
SiH2Cl2 dichlorosilane rSiCl 2.033 2.088 0.055
BN boron nitride rBN 1.325 1.270 -0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
SF Monosulfur monofluoride rSF 1.599 1.653 0.053
SO2 Sulfur dioxide rSO 1.432 1.484 0.052
AsCl3 Arsenous trichloride rClAs 2.166 2.216 0.050
62 molecules.