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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 CCD/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.585 2.125
Mg2 Magnesium diatomic rMgMg 3.891 4.946 1.055
VO Vanadium monoxide rVO 1.589 0.734 -0.855
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
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
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.100 -0.440
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.528 0.436
Be2 Beryllium diatomic rBeBe 2.460 2.039 -0.421
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
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 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.419 0.332
C3H3NO Oxazole rCH 1.075 1.402 0.327
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.514 0.311
Al2 Aluminum diatomic rAlAl 2.701 3.011 0.310
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.529 0.304
Ar2 Argon dimer rArAr 3.758 4.051 0.293
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.316 0.276
Ne2 Neon dimer rNeNe 3.100 3.272 0.172
B2 Boron diatomic rBB 1.590 1.418 -0.172
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.159
Si2 Silicon diatomic rSiSi 2.246 2.111 -0.135
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.115 -0.125
CH3CH2O Ethoxy radical rCC 1.521 1.398 -0.123
Na2 Sodium diatomic rNaNa 3.079 3.200 0.121
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
C3H3NO Oxazole rCN 1.395 1.300 -0.095
BC boron monocarbide rBC 1.491 1.404 -0.088
C2 Carbon diatomic rCC 1.243 1.329 0.087
C2 Carbon diatomic rCC 1.243 1.329 0.087
CHCCH2CH3 1-Butyne rCC 1.457 1.542 0.085
B2 Boron diatomic rBB 1.590 1.667 0.077
AlCl Aluminum monochloride rAlCl 2.130 2.207 0.076
AlC Aluminum carbide rCAl 1.955 2.023 0.068
BeCl2 Beryllium chloride rBeCl 1.750 1.818 0.068
ScF Scandium monofluoride rFSc 1.788 1.852 0.065
AlN Aluminum nitride rNAl 1.786 1.723 -0.064
NaS Sodium sulfide rNaS 2.489 2.552 0.063
LiCl lithium chloride rLiCl 2.021 2.084 0.063
SO2F2 Sulfuryl fluoride rFS 1.530 1.593 0.063
NaCl Sodium Chloride rNaCl 2.361 2.424 0.063
SiP Silicon monophosphide rSiP 2.078 2.015 -0.063
GaAs Gallium arsenide rGaAs 2.530 2.592 0.062
SCl sulfur monochloride rSCl 1.975 2.037 0.062
SCl sulfur monochloride rSCl 1.975 2.037 0.062
LiS Lithium monosulfide rLiS 2.150 2.211 0.061
Cl2 Chlorine diatomic rClCl 1.988 2.048 0.061
GaCl Gallium monochloride rClGa 2.202 2.262 0.060
PF+ phosphorus monofluoride cation rFP 1.500 1.560 0.060
SiP Silicon monophosphide rSiP 2.078 2.137 0.060
SiF3 Silicon trifluoride radical rFSi 1.565 1.624 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.059
SiF2 Silicon difluoride rFSi 1.590 1.648 0.058
NCl nitrogen monochloride rNCl 1.611 1.668 0.058
F2SO Thionyl Fluoride rFS 1.585 1.643 0.057
GeCl Germanium monochloride rClGe 2.164 2.220 0.056
PF phosphorus monofluoride rFP 1.593 1.648 0.056
TiCl Titanium Monochloride rClTi 2.265 2.320 0.055
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
SCl2 Sulfur dichloride rSCl 2.014 2.068 0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
NaF sodium fluoride rNaF 1.926 1.979 0.053
SiH2Cl2 dichlorosilane rSiCl 2.033 2.086 0.053
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.078 0.052
S2 Sulfur diatomic rSS 1.889 1.941 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.081 0.051
SF Monosulfur monofluoride rSF 1.599 1.650 0.050
Cl2+ chlorine diatomic cation rClCl 1.892 1.942 0.050
81 molecules.