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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 HSEh1PBE/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.756 -0.833
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
Ne2 Neon dimer rNeNe 3.100 2.520 -0.580
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.092 -0.448
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
Mg2 Magnesium diatomic rMgMg 3.891 3.570 -0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.400 0.313
C3H3NO Oxazole rCH 1.075 1.384 0.309
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
Ar2 Argon dimer rArAr 3.758 3.917 0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
CH3CH2O Ethoxy radical rCC 1.521 1.364 -0.157
ClF3 Chlorine trifluoride rFCl 1.597 1.738 0.141
ClF3 Chlorine trifluoride rFCl 1.597 1.738 0.141
LiK Lithium Potassium rLiK 3.270 3.394 0.124
CaH Calcium monohydride rHCa 2.003 2.116 0.114
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
K2 Potassium dimer rKK 3.905 4.017 0.112
C3H3NO Oxazole rCN 1.395 1.290 -0.106
C12H8 biphenylene rCC 1.524 1.419 -0.105
Li2 Lithium diatomic rLiLi 2.673 2.754 0.081
CO Carbon monoxide rCO 1.128 1.207 0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
C12H8 biphenylene rCC 1.432 1.501 0.069
C2 Carbon diatomic rCC 1.243 1.309 0.066
B2 Boron diatomic rBB 1.590 1.525 -0.065
GaCl3 Gallium trichloride rClGa 2.180 2.116 -0.065
BN boron nitride rBN 1.325 1.269 -0.056
B2 Boron diatomic rBB 1.590 1.643 0.053
Be2 Beryllium diatomic rBeBe 2.460 2.513 0.053
46 molecules.