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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/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.765 -0.824
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
C3H6O 2-Propen-1-ol rOH 0.960 1.489 0.529
Be2 Beryllium diatomic rBeBe 2.460 2.009 -0.451
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.489 0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.402 0.315
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C4H8O2 Ethyl acetate rCO 1.203 1.499 0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.512 0.287
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.281 0.241
Ar2 Argon dimer rArAr 3.758 3.987 0.229
CaH Calcium monohydride rHCa 2.003 2.167 0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.758 0.162
ClF3 Chlorine trifluoride rFCl 1.597 1.758 0.162
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
Mg2 Magnesium diatomic rMgMg 3.891 3.738 -0.153
LiK Lithium Potassium rLiK 3.270 3.403 0.133
K2 Potassium dimer rKK 3.905 4.020 0.115
C3H3NO Oxazole rCN 1.395 1.285 -0.110
C12H8 biphenylene rCC 1.524 1.416 -0.108
C5H8O Cyclopentanone rCH 1.095 1.203 0.108
Be2 Beryllium diatomic rBeBe 2.460 2.360 -0.100
Ne2+ Neon dimer cation rNeNe 1.765 1.844 0.079
B2 Boron diatomic rBB 1.590 1.519 -0.071
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
CO Carbon monoxide rCO 1.128 1.197 0.069
C12H8 biphenylene rCC 1.432 1.500 0.068
BN boron nitride rBN 1.325 1.263 -0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
C2 Carbon diatomic rCC 1.243 1.300 0.058
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.084 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
SO2F2 Sulfuryl fluoride rFS 1.530 1.583 0.053
HClO4 perchloric acid rOCl 1.404 1.456 0.052
B2 Boron diatomic rBB 1.590 1.640 0.050
51 molecules.