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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 ROMP2/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.056 -0.404
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
CH3CH2O Ethoxy radical rCC 1.521 1.393 -0.128
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
C2 Carbon diatomic rCC 1.243 1.341 0.098
C2 Carbon diatomic rCC 1.243 1.341 0.098
CO Carbon monoxide rCO 1.128 1.223 0.094
SO Sulfur monoxide rSO 1.481 1.560 0.079
SO Sulfur monoxide rSO 1.481 1.560 0.079
SiF3 Silicon trifluoride radical rFSi 1.565 1.633 0.068
SiF silicon monofluoride rSiF 1.604 1.672 0.068
AlC Aluminum carbide rCAl 1.955 2.020 0.065
PO Phosphorus monoxide rPO 1.476 1.540 0.064
O2+ diatomic oxygen cation rOO 1.116 1.180 0.064
NaS Sodium sulfide rNaS 2.489 2.552 0.063
LiS Lithium monosulfide rLiS 2.150 2.211 0.061
SO Sulfur monoxide rOS 1.500 1.560 0.060
SO Sulfur monoxide rOS 1.500 1.560 0.060
SiP Silicon monophosphide rSiP 2.078 2.018 -0.059
SF Monosulfur monofluoride rSF 1.599 1.656 0.057
O2 Oxygen diatomic rOO 1.208 1.264 0.056
O2- oxygen diatomic anion rOO 1.350 1.403 0.053
31 molecules.