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.  

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

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

$\mathrm{mol}≔''hydrogenfluoride''$

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

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

$\mathrm{mol}≔ ''benzene''\;$

$\mathrm{mol}≔''benzene''$

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

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

$\mathrm{mol}≔ ''aspirin''\;$

$\mathrm{mol}≔''aspirin''$

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

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

$\mathrm{geom} ≔ \mathrm{MolecularGeometry}\left(''smiles=OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1''\right)\;$

$\mathrm{geom}≔\left[\left[''O''\,\mathrm{-0.66790000}\,1.15870000\,0.25700000\right]\,\left[''O''\,\mathrm{-0.88700000}\,\mathrm{-2.44830000}\,\mathrm{-0.33880000}\right]\,\left[''O''\,1.86230000\,\mathrm{-2.06930000}\,0.46960000\right]\,\left[''O''\,2.86090000\,0.54140000\,\mathrm{-0.46190000}\right]\,\left[''O''\,1.12220000\,2.65520000\,0.25740000\right]\,\left[''O''\,\mathrm{-3.37420000}\,0.97170000\,\mathrm{-0.18650000}\right]\,\left[''C''\,\mathrm{-0.37270000}\,\mathrm{-1.24700000}\,0.23000000\right]\,\left[''C''\,1.08560000\,\mathrm{-1.07090000}\,\mathrm{-0.19400000}\right]\,\left[''C''\,\mathrm{-1.22110000}\,\mathrm{-0.06210000}\,\mathrm{-0.23750000}\right]\,\left[''C''\,1.60820000\,0.31510000\,0.18390000\right]\,\left[''C''\,0.63880000\,1.41320000\,\mathrm{-0.25340000}\right]\,\left[''C''\,\mathrm{-2.65500000}\,\mathrm{-0.15770000}\,0.27400000\right]\,\left[''H''\,\mathrm{-0.42480000}\,\mathrm{-1.35220000}\,1.32060000\right]\,\left[''H''\,1.20660000\,\mathrm{-1.24870000}\,\mathrm{-1.26970000}\right]\,\left[''H''\,\mathrm{-1.25480000}\,\mathrm{-0.00980000}\,\mathrm{-1.33430000}\right]\,\left[''H''\,1.79520000\,0.35980000\,1.26360000\right]\,\left[''H''\,0.59670000\,1.51410000\,\mathrm{-1.34400000}\right]\,\left[''H''\,\mathrm{-2.69160000}\,\mathrm{-0.15350000}\,1.36850000\right]\,\left[''H''\,\mathrm{-3.15640000}\,\mathrm{-1.05810000}\,\mathrm{-0.09220000}\right]\,\left[''H''\,\mathrm{-0.85140000}\,\mathrm{-2.36150000}\,\mathrm{-1.30660000}\right]\,\left[''H''\,1.49730000\,\mathrm{-2.93560000}\,0.22000000\right]\,\left[''H''\,2.71650000\,0.49890000\,\mathrm{-1.42270000}\right]\,\left[''H''\,1.48760000\,2.50330000\,1.14480000\right]\,\left[''H''\,\mathrm{-2.91920000}\,1.76520000\,0.14400000\right]\right]$