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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 CCSD(T)/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 5.777 1.887
H2SO4 Sulfuric acid rOH 0.970 2.815 1.845
VO Vanadium monoxide rVO 1.589 0.775 -0.814
CH3CH2SH ethanethiol rCH 1.095 1.840 0.745
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
Ar2 Argon dimer rArAr 3.758 4.291 0.533
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
Be2 Beryllium diatomic rBeBe 2.460 2.055 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.503 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.415 0.328
C3H3NO Oxazole rCH 1.075 1.401 0.326
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.521 0.296
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
K2 Potassium dimer rKK 3.905 4.191 0.286
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.197
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.197
LiK Lithium Potassium rLiK 3.270 3.461 0.191
CaH Calcium monohydride rHCa 2.003 2.175 0.173
Na2 Sodium diatomic rNaNa 3.079 3.242 0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
NaK Sodium Potassium rNaK 3.589 3.708 0.119
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
C3H3NO Oxazole rCN 1.395 1.295 -0.100
ClF3 Chlorine trifluoride rFCl 1.697 1.793 0.097
ClF3 Chlorine trifluoride rFCl 1.697 1.793 0.097
Be2 Beryllium diatomic rBeBe 2.460 2.548 0.088
CO Carbon monoxide rCO 1.128 1.213 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
C2 Carbon diatomic rCC 1.243 1.318 0.075
HClO4 perchloric acid rOCl 1.641 1.710 0.069
HClO4 perchloric acid rOCl 1.404 1.469 0.065
BeCl2 Beryllium chloride rBeCl 1.750 1.814 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
ScF Scandium monofluoride rFSc 1.788 1.848 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.122 -0.058
SO2F2 Sulfuryl fluoride rFS 1.530 1.586 0.056
TiCl Titanium Monochloride rClTi 2.265 2.320 0.055
SCl2 Sulfur dichloride rSCl 2.014 2.068 0.054
H2SO4 Sulfuric acid rSO 1.574 1.627 0.053
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
NaF sodium fluoride rNaF 1.926 1.977 0.051
NaS Sodium sulfide rNaS 2.489 2.540 0.051
BN boron nitride rBN 1.325 1.275 -0.050
62 molecules.