## XIII. |

- Experimental
- Calculated
- Calculated vibrational data.
- Vibrational zero-point energies
- Compare two model chemistries
- View animated vibrations
- Anharmonic Vibrational Frequency calculations
- Vibrational Frequency scaling factors
- List factors.
- List factors and uncertainties.
- Set vibrational scaling factors.
- Explanation of vibrational scaling factors
- Calculate a vibrational scaling factor for a given set of molecules.
- Comparisons
- Compare Vibrational frequencies for a given molecule.
- Compare one particular vibrational frequency for a given molecule.
- Compare vibrational zero point energies
- Compare vibrational intensities for a particular vibrational mode
- Compare two model chemistries
- Compare vibrational frequency differences
- Compare anharmonic constants for triatomics
- Lookup
- Poor results
- Bad predicted vibrational frequencies based on comparing HF and MP2 calculations.
- Bad predicted vibrational frequencies based on differences and ratios with experimental frequencies
- Bad predicted vibrational frequencies based on anharmonic constants
- Explanations

Please send comments to

email: cccbdb@nist.gov