A. | Geometry |

| 1. | Cartesians, bond lengths and angles |

| | a. | Bond lengths of isoelectronic diatomics |

| | b. | Bond angles of isoelectronic triatomics |

| | c. | Compare specific calculated bonds or angles |

| 2. | Rotation and Moments of Inertia |

| | a. | Rotational Constants |

| | b. | Products of moments of inertia |

| | c. | Calculated moments of inertia |

| | d. | Calculated inertial defects |

| | e. | Calculated moments of inertia and eigenvectors |

| | f. | Calculated second moments |

| 3. | Point Group |

| 4. | Bond orders from AIM analysis |

| 5. | Average value of r squared ( <r^{2}> ) |

| 6. | Number of conformers with calculated results |

| 7. | Just show me a calculated geometry |

| 8. | z-matrix |

B. | Vibrations |

| 1. | Vibrational frequencies |

| 2. | Vibrational zero-point energies |

| 3. | Vibrational scaling factors. |

| | a. | List vibrational scaling factors. |

| | b. | List vibrational scaling factors and their uncertainties. |

| | c. | Calculate a vibrational scaling factor for a given set of molecules. |

| | d. | Why scale vibrational frequencies? |

| 4. | Lookup molecules by their calculated vibrational frequencies. |

| 5. | Compare reduced masses for a given vibrational mode. |

| 6. | Animated vibrational modes. |

| 7. | Bad Vibrational Frequency calculations |

| | a. | By comparing HF and MP2 calculations |

| | b. | By comparing with experiment |

| | c. | By anharmonic constants |

| 8. | Anharmonic Vibrational Frequency calculations |

| | a. | Compare triatomic anharmonic vibrational constants |

C. | Entropies |

| 1. | Entropies and Integrated Heat Capacities at any temperature using calculated data. |

D. | Energetics |

| 1. | Energies in hartrees |

| | a. | Energies (equilibrium, no zero-point energy) |

| | b. | Energies (equilibrium, no zero-point energy) with heat correction to 298.15K |

| 2. | Orbital Energies |

| | a. | HOMO-LUMO gap |

| | b. | HOMO energy |

| | c. | All Orbital Energies |

| 3. | Barriers to Internal Rotation and Inversion |

| | a. | Single species |

| | b. | Compare two or more species |

| 4. | Nuclear repulsion Energies |

| 5. | Correlation Energies |

| | a. | Partial Correlation Energies |

| 6. | Ionization Energies |

| | a. | Electron Affinities |

| 7. | Conformation Energies |

| | a. | Minimum Energy conformation |

| 8. | Basis Set Extrapolation |

| 9. | Excited Electronic States |

| 10. | Singlet-Triplet Gap |

| 11. | Proton Affinities |

E. | Electrostatics |

| 1. | Atomic charges |

| | a. | Mulliken charges |

| | b. | chelpg charges |

| | c. | AIM charges |

| | d. | Atom pair charge differences |

| | e. | ESP charges |

| 2. | Dipole moments |

| | a. | Dipole Moment angles |

| 3. | Quadrupole moments |

| 4. | Polarizabilities |

| 5. | Spin <S^{2}> |

F. | Information about calculations |

| 1. | List showing how many calculations are done by method/basis set. |

| | a. | List showing how many calculations are done by molecule. |

| 2. | Calculations done for a given species. |

| 3. | Number of basis functions used in a given calculation |

| 4. | Calculated Diagnostics |

| 5. | Calculated Electronic State Symmetries |

G. | Compare calculations |

| 1. | Bond lengths |

| | a. | Bond lengths for one type of bond |

| | b. | Selected bonds for several molecules |

| | c. | Bond lengths of isoelectronic diatomics |

| | d. | Bond angles of isoelectronic triatomics |

| 2. | Compare calculated vibrational intensities |

| 3. | Compare energy difference of a single point calculation |

| 4. | Compare calculated transition state energies |

| 5. | Compare dipoles calculated from atom charges |

| 6. | Calculated properties for several species |

| | a. | Energy in hartrees |

| 7. | Compare vibrational frequencies for two calculations |

| 8. | List of molecules sorted by size, as determined by <r^{2}> |

| 9. | DFT grid fineness comparisons |

| | a. | Energy differences. |

| | b. | Bond length differences. |

| | c. | Point Group differences. |

| 10. | Core correlation comparisons |

| | a. | Energy differences. |

| | b. | Bond length differences. |

| 11. | Polarizability comparison |

| 12. | Conformation comparison |