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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 QCISD(T)/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 5.783 1.893
H2SO4 Sulfuric acid rOH 0.970 2.815 1.845
VO Vanadium monoxide rVO 1.589 0.785 -0.805
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 4.290 0.532
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 1.094 -0.428
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 2.056 -0.404
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 1.018 -0.371
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.416 0.329
C3H3NO Oxazole rCH 1.075 1.402 0.327
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.510 0.307
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.522 0.297
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 1.798 0.201
ClF3 Chlorine trifluoride rFCl 1.597 1.798 0.201
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
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
NaK Sodium Potassium rNaK 3.589 3.708 0.119
ClF3 Chlorine trifluoride rFCl 1.697 1.798 0.101
ClF3 Chlorine trifluoride rFCl 1.697 1.798 0.101
C3H3NO Oxazole rCN 1.395 1.295 -0.100
CO Carbon monoxide rCO 1.128 1.218 0.090
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
C2 Carbon diatomic rCC 1.243 1.319 0.077
HClO4 perchloric acid rOCl 1.641 1.714 0.073
Be2 Beryllium diatomic rBeBe 2.460 2.531 0.071
HClO4 perchloric acid rOCl 1.404 1.472 0.068
BeCl2 Beryllium chloride rBeCl 1.750 1.814 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
Cl2 Chlorine diatomic rClCl 1.988 2.051 0.063
SCl sulfur monochloride rSCl 1.975 2.037 0.062
SCl sulfur monochloride rSCl 1.975 2.037 0.062
ScF Scandium monofluoride rFSc 1.788 1.849 0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
GaCl3 Gallium trichloride rClGa 2.180 2.123 -0.058
SO2F2 Sulfuryl fluoride rFS 1.530 1.587 0.057
TiCl Titanium Monochloride rClTi 2.265 2.321 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
SCl2 Sulfur dichloride rSCl 2.014 2.068 0.054
H2SO4 Sulfuric acid rSO 1.574 1.628 0.054
NaF sodium fluoride rNaF 1.926 1.978 0.052
NaS Sodium sulfide rNaS 2.489 2.540 0.052
F2SO Thionyl Fluoride rFS 1.585 1.637 0.051
63 molecules.