XII.

Geometry data

1. Experimental Data
1. Experimental geometry data for a given species.
2. Experimental internal coordinates by type.
3. Experimental bond lengths.
4. Experimental bond angles.
2. Calculated Data
1. Calculated geometries.
2. Calculated rotational constants
3. Calculated moments of inertia
4. Products of moments of inertia
5. Basis Set Extrapolations for bond length
6. Just show me a calculated geometry
3. Comparisons
1. Compare bonds, angles, or dihedrals for a given molecule.
2. Compare rotational constants for a given molecule.
3. Compare Point Groups
4. Compare products of moments of inertia.
4. Bad Calculations
1. Bad calculated geometries.
5. Tutorials and Explanations
1. Calculating one angle from another in symmetric molecules.