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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 PBEPBE/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.767 -0.822
CH3CH2SH ethanethiol rCH 1.095 1.847 0.752
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.542 0.451
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.104 -0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.105 -0.417
Mg2 Magnesium diatomic rMgMg 3.891 3.497 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.107 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
Al2 Aluminum diatomic rAlAl 2.701 3.086 0.385
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.420 0.333
C3H3NO Oxazole rCH 1.075 1.396 0.321
CH3CH2SH ethanethiol rCC 1.528 1.847 0.319
C4H8O2 Ethyl acetate rCO 1.203 1.510 0.307
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.532 0.307
Be2 Beryllium diatomic rBeBe 2.460 2.159 -0.301
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.319 0.279
B2 Boron diatomic rBB 1.590 1.391 -0.199
ClF3 Chlorine trifluoride rFCl 1.597 1.795 0.198
ClF3 Chlorine trifluoride rFCl 1.597 1.795 0.198
Ar2 Argon dimer rArAr 3.758 3.931 0.173
CH3CH2O Ethoxy radical rCC 1.521 1.357 -0.164
Si2 Silicon diatomic rSiSi 2.246 2.084 -0.162
Ne2+ Neon dimer cation rNeNe 1.765 1.924 0.159
HClO4 perchloric acid rOCl 1.641 1.778 0.137
C5H8O Cyclopentanone rCH 1.095 1.222 0.127
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.119 -0.121
SO2F2 Sulfuryl fluoride rFS 1.530 1.640 0.110
F2SO Thionyl Fluoride rFS 1.585 1.688 0.103
ClF3 Chlorine trifluoride rFCl 1.697 1.795 0.098
ClF3 Chlorine trifluoride rFCl 1.697 1.795 0.098
HClO4 perchloric acid rOCl 1.404 1.499 0.095
BrF5 bromine pentafluoride rFBr 1.689 1.782 0.093
CO Carbon monoxide rCO 1.128 1.220 0.092
C3H3NO Oxazole rCN 1.395 1.306 -0.090
ClF3 Chlorine trifluoride rFCl 1.597 1.685 0.089
ClF3 Chlorine trifluoride rFCl 1.597 1.685 0.089
C12H8 biphenylene rCC 1.524 1.438 -0.086
C2 Carbon diatomic rCC 1.243 1.327 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.541 0.084
SiF3 Silicon trifluoride radical rFSi 1.565 1.648 0.083
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.113 0.083
AlN Aluminum nitride rNAl 1.786 1.704 -0.083
SiF2 Silicon difluoride rFSi 1.590 1.672 0.082
AlCl Aluminum monochloride rAlCl 2.130 2.210 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.775 0.078
ClF3 Chlorine trifluoride rFCl 1.697 1.775 0.078
C12H8 biphenylene rCC 1.432 1.508 0.076
BrF3 Bromine trifluoride rFBr 1.721 1.796 0.075
HClO4 perchloric acid rOCl 1.414 1.488 0.074
SF5Cl sulfur chloropentafluoride rFS 1.576 1.649 0.073
PF phosphorus monofluoride rFP 1.593 1.664 0.072
Li2 Lithium diatomic rLiLi 2.673 2.742 0.069
GaAs Gallium arsenide rGaAs 2.530 2.598 0.068
B2 Boron diatomic rBB 1.590 1.658 0.068
GaAs Gallium arsenide rGaAs 2.530 2.597 0.067
GaCl Gallium monochloride rClGa 2.202 2.268 0.066
SF Monosulfur monofluoride rSF 1.599 1.665 0.065
F2SO Thionyl Fluoride rOS 1.413 1.477 0.065
BrF5 bromine pentafluoride rFBr 1.774 1.838 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO2F2 Sulfuryl fluoride rOS 1.405 1.468 0.063
SO Sulfur monoxide rSO 1.481 1.543 0.062
SO Sulfur monoxide rSO 1.481 1.543 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.087 0.061
GeF Germanium monofluoride rFGe 1.745 1.806 0.061
AsF Arsenic monofluoride rFAs 1.736 1.796 0.060
AsF Arsenic monofluoride rFAs 1.736 1.796 0.060
BrF3 Bromine trifluoride rFBr 1.810 1.869 0.059
Si2 Silicon diatomic rSiSi 2.246 2.304 0.058
GeCl Germanium monochloride rClGe 2.164 2.222 0.058
SiH2Cl2 dichlorosilane rSiCl 2.033 2.091 0.058
PO Phosphorus monoxide rPO 1.476 1.532 0.057
GaF Gallium monofluoride rFGa 1.774 1.831 0.056
SCl2 Sulfur dichloride rSCl 2.014 2.069 0.055
PBr3 Phosphorus tribromide rPBr 2.220 2.276 0.055
S2 Sulfur diatomic rSS 1.889 1.944 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
AsF Arsenic monofluoride rFAs 1.736 1.791 0.055
AsCl3 Arsenous trichloride rClAs 2.166 2.218 0.052
HCNO fulminic acid rHC 1.027 1.078 0.051
BrCl Bromine monochloride rClBr 2.136 2.187 0.051
SCl sulfur monochloride rSCl 1.975 2.026 0.050
SCl sulfur monochloride rSCl 1.975 2.025 0.050
94 molecules.