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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 PBEPBEultrafine/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.772 -0.818
CH3CH2SH ethanethiol rCH 1.095 1.847 0.752
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
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 1.099 -0.423
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.100 -0.396
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.417 0.330
CH3CH2SH ethanethiol rCC 1.528 1.847 0.319
C3H3NO Oxazole rCH 1.075 1.393 0.318
Be2 Beryllium diatomic rBeBe 2.460 2.143 -0.317
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
Mg2 Magnesium diatomic rMgMg 3.891 3.591 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.299 0.259
Ne2+ Neon dimer cation rNeNe 1.765 1.972 0.207
Ar2 Argon dimer rArAr 3.758 3.965 0.207
ClF3 Chlorine trifluoride rFCl 1.597 1.801 0.204
ClF3 Chlorine trifluoride rFCl 1.597 1.801 0.204
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.101 -0.139
Be2 Beryllium diatomic rBeBe 2.460 2.338 -0.122
C5H8O Cyclopentanone rCH 1.095 1.216 0.121
ClF3 Chlorine trifluoride rFCl 1.697 1.801 0.104
ClF3 Chlorine trifluoride rFCl 1.697 1.801 0.104
C3H3NO Oxazole rCN 1.395 1.299 -0.096
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.124 0.094
ClF3 Chlorine trifluoride rFCl 1.597 1.688 0.092
ClF3 Chlorine trifluoride rFCl 1.597 1.688 0.092
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.085
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.085
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
C2 Carbon diatomic rCC 1.243 1.313 0.071
SF5Cl sulfur chloropentafluoride rFS 1.576 1.640 0.064
SiF3 Silicon trifluoride radical rFSi 1.565 1.628 0.063
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
GaAs Gallium arsenide rGaAs 2.530 2.591 0.061
SCl2 Sulfur dichloride rSCl 2.014 2.073 0.059
B2 Boron diatomic rBB 1.590 1.532 -0.058
SO2 Sulfur dioxide rSO 1.432 1.490 0.058
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
B2 Boron diatomic rBB 1.590 1.644 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.054
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SF Monosulfur monofluoride rSF 1.599 1.651 0.052
54 molecules.