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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.665 2.205
Mg2 Magnesium diatomic rMgMg 3.891 5.008 1.118
VO Vanadium monoxide rVO 1.589 0.774 -0.815
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
C3H6O 2-Propen-1-ol rOH 0.960 1.508 0.548
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.543 0.452
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.100 -0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.528 0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
Be2 Beryllium diatomic rBeBe 2.460 2.050 -0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.510 0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.421 0.334
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.530 0.305
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
Ar2 Argon dimer rArAr 3.758 4.038 0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.317 0.277
ClF3 Chlorine trifluoride rFCl 1.597 1.762 0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.762 0.165
Na2 Sodium diatomic rNaNa 3.079 3.203 0.125
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.116 -0.124
C5H8O Cyclopentanone rCH 1.095 1.217 0.122
C2 Carbon diatomic rCC 1.243 1.333 0.091
CHCCH2CH3 1-Butyne rCC 1.457 1.542 0.085
NaLi lithium sodium rLiNa 2.889 2.968 0.079
AlCl Aluminum monochloride rAlCl 2.130 2.208 0.078
B2 Boron diatomic rBB 1.590 1.667 0.077
BeCl2 Beryllium chloride rBeCl 1.750 1.818 0.068
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
NaS Sodium sulfide rNaS 2.489 2.553 0.064
ScF Scandium monofluoride rFSc 1.788 1.852 0.064
GaAs Gallium arsenide rGaAs 2.530 2.594 0.064
SCl sulfur monochloride rSCl 1.975 2.039 0.064
SCl sulfur monochloride rSCl 1.975 2.039 0.064
LiCl lithium chloride rLiCl 2.021 2.085 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
NaCl Sodium Chloride rNaCl 2.361 2.424 0.063
SiF3 Silicon trifluoride radical rFSi 1.565 1.627 0.062
LiS Lithium monosulfide rLiS 2.150 2.212 0.062
F2SO Thionyl Fluoride rFS 1.585 1.647 0.062
GaCl Gallium monochloride rClGa 2.202 2.263 0.061
AlC Aluminum carbide rCAl 1.955 2.015 0.060
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
NaF sodium fluoride rNaF 1.926 1.981 0.055
SF Monosulfur monofluoride rSF 1.599 1.654 0.055
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
SiH2Cl2 dichlorosilane rSiCl 2.033 2.087 0.054
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.079 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
57 molecules.