Vibrational scaling factors for transition metal carbonyls

- 20 metal carbonyl complexes are investigated with density functional theory.
- Four functionals (B3LYP, BP86, M06, and M06-L) and three basis sets are employed.
- Compared theoretical vs experimental frequencies yield vibrational scaling factors.
- Scaled computed vibrations are compared to multiplet patterns in carbonyl spectra.
- No functional has a clear advantage over others with respect to vibrational patterns.