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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)=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.815 1.845
Mg2 Magnesium diatomic rMgMg 3.891 5.728 1.838
VO Vanadium monoxide rVO 1.589 0.770 -0.819
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
Ar2 Argon dimer rArAr 3.758 4.228 0.470
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
Be2 Beryllium diatomic rBeBe 2.460 2.055 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.502 0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
C3H3NO Oxazole rCH 1.075 1.401 0.326
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
K2 Potassium dimer rKK 3.905 4.170 0.265
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.274 0.234
ClF3 Chlorine trifluoride rFCl 1.597 1.792 0.195
ClF3 Chlorine trifluoride rFCl 1.597 1.792 0.195
LiK Lithium Potassium rLiK 3.270 3.447 0.177
CaH Calcium monohydride rHCa 2.003 2.170 0.167
Na2 Sodium diatomic rNaNa 3.079 3.230 0.151
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
C5H8O Cyclopentanone rCH 1.095 1.213 0.118
C3H3NO Oxazole rCN 1.395 1.294 -0.101
NaK Sodium Potassium rNaK 3.589 3.689 0.100
ClF3 Chlorine trifluoride rFCl 1.697 1.792 0.095
ClF3 Chlorine trifluoride rFCl 1.697 1.792 0.095
CO Carbon monoxide rCO 1.128 1.212 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
Be2 Beryllium diatomic rBeBe 2.460 2.535 0.075
C2 Carbon diatomic rCC 1.243 1.317 0.074
HClO4 perchloric acid rOCl 1.641 1.708 0.067
HClO4 perchloric acid rOCl 1.404 1.468 0.064
B2 Boron diatomic rBB 1.590 1.527 -0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.049 0.062
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.091 0.061
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
GaCl3 Gallium trichloride rClGa 2.180 2.123 -0.057
SO2F2 Sulfuryl fluoride rFS 1.530 1.585 0.055
SCl2 Sulfur dichloride rSCl 2.014 2.067 0.053
BN boron nitride rBN 1.325 1.273 -0.052
H2SO4 Sulfuric acid rSO 1.574 1.625 0.051
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
55 molecules.