Geometries and structures are retrieved from a web database.  A connection to the internet is required.  Currently, the procedure has access to over 96 million molecules contained in the PubChem database.  

$\mathrm{with}\left(\mathrm{QuantumChemistry}\right)\:$

$\mathrm{mol}≔ ''hydrogenfluoride''\;$

$\mathrm{mol}≔''hydrogenfluoride''$

$\mathrm{geom}≔ \mathrm{MolecularGeometry}\left(\mathrm{mol}\right)\;$

$\mathrm{geom}≔\left[\left[''F''\,0\,0\,0\right]\,\left[''H''\,0.43580000\,\mathrm{-0.14770000}\,\mathrm{-0.81880000}\right]\right]$

$\mathrm{mol}≔ ''benzene''\;$

$\mathrm{mol}≔''benzene''$

$\mathrm{geom}≔ \mathrm{MolecularGeometry}\left(\mathrm{mol}\right)\;$

$\mathrm{geom}≔\left[\left[''C''\,\mathrm{-1.21310000}\,\mathrm{-0.68840000}\,0\right]\,\left[''C''\,\mathrm{-1.20280000}\,0.70640000\,0.00010000\right]\,\left[''C''\,\mathrm{-0.01030000}\,\mathrm{-1.39480000}\,0\right]\,\left[''C''\,0.01040000\,1.39480000\,\mathrm{-0.00010000}\right]\,\left[''C''\,1.20280000\,\mathrm{-0.70630000}\,0\right]\,\left[''C''\,1.21310000\,0.68840000\,0\right]\,\left[''H''\,\mathrm{-2.15770000}\,\mathrm{-1.22440000}\,0\right]\,\left[''H''\,\mathrm{-2.13930000}\,1.25640000\,0.00010000\right]\,\left[''H''\,\mathrm{-0.01840000}\,\mathrm{-2.48090000}\,\mathrm{-0.00010000}\right]\,\left[''H''\,0.01840000\,2.48080000\,0\right]\,\left[''H''\,2.13940000\,\mathrm{-1.25630000}\,0.00010000\right]\,\left[''H''\,2.15770000\,1.22450000\,0\right]\right]$

$\mathrm{mol}≔ ''aspirin''\;$

$\mathrm{mol}≔''aspirin''$

$\mathrm{geom}≔ \mathrm{MolecularGeometry}\left(\mathrm{mol}\right)\;$

$\mathrm{geom}≔\left[\left[''O''\,1.23330000\,0.55400000\,0.77920000\right]\,\left[''O''\,\mathrm{-0.69520000}\,\mathrm{-2.71480000}\,\mathrm{-0.75020000}\right]\,\left[''O''\,0.79580000\,\mathrm{-2.18430000}\,0.86850000\right]\,\left[''O''\,1.78130000\,0.81050000\,\mathrm{-1.48210000}\right]\,\left[''C''\,\mathrm{-0.08570000}\,0.60880000\,0.44030000\right]\,\left[''C''\,\mathrm{-0.79270000}\,\mathrm{-0.55150000}\,0.12440000\right]\,\left[''C''\,\mathrm{-0.72880000}\,1.84640000\,0.41330000\right]\,\left[''C''\,\mathrm{-2.14260000}\,\mathrm{-0.47410000}\,\mathrm{-0.21840000}\right]\,\left[''C''\,\mathrm{-2.07870000}\,1.92380000\,0.07060000\right]\,\left[''C''\,\mathrm{-2.78550000}\,0.76360000\,\mathrm{-0.24530000}\right]\,\left[''C''\,\mathrm{-0.14090000}\,\mathrm{-1.85360000}\,0.14770000\right]\,\left[''C''\,2.10940000\,0.67150000\,\mathrm{-0.31130000}\right]\,\left[''C''\,3.53050000\,0.59960000\,0.16350000\right]\,\left[''H''\,\mathrm{-0.18510000}\,2.75450000\,0.65930000\right]\,\left[''H''\,\mathrm{-2.72470000}\,\mathrm{-1.36050000}\,\mathrm{-0.45640000}\right]\,\left[''H''\,\mathrm{-2.57970000}\,2.88720000\,0.05060000\right]\,\left[''H''\,\mathrm{-3.83740000}\,0.82380000\,\mathrm{-0.50900000}\right]\,\left[''H''\,3.72900000\,1.41840000\,0.85930000\right]\,\left[''H''\,4.20450000\,0.69690000\,\mathrm{-0.69240000}\right]\,\left[''H''\,3.71050000\,\mathrm{-0.36590000}\,0.64260000\right]\,\left[''H''\,\mathrm{-0.25550000}\,\mathrm{-3.59160000}\,\mathrm{-0.73370000}\right]\right]$