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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=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.847 2.387
Mg2 Magnesium diatomic rMgMg 3.891 5.794 1.903
VO Vanadium monoxide rVO 1.589 0.776 -0.813
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
Ar2 Argon dimer rArAr 3.758 4.258 0.500
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
Be2 Beryllium diatomic rBeBe 2.460 2.050 -0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.408 0.321
C3H3NO Oxazole rCH 1.075 1.393 0.318
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
K2 Potassium dimer rKK 3.905 4.166 0.261
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.273 0.233
CaH Calcium monohydride rHCa 2.003 2.168 0.166
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.165
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
Na2 Sodium diatomic rNaNa 3.079 3.229 0.150
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
C3H3NO Oxazole rCN 1.395 1.288 -0.108
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
B2 Boron diatomic rBB 1.590 1.523 -0.067
C2 Carbon diatomic rCC 1.243 1.309 0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.065
BeCl2 Beryllium chloride rBeCl 1.750 1.810 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.121 -0.060
SCl sulfur monochloride rSCl 1.975 2.028 0.053
SCl sulfur monochloride rSCl 1.975 2.028 0.053
Cl2 Chlorine diatomic rClCl 1.988 2.039 0.051
44 molecules.