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Predicted high frequency vibrational modes of the FeCO fragment of [Fe(TPP)(1-MeIm)(CO)] with frequencies (a) 474 cm−1, (b) 560 cm−1, and (c) 580 cm−1. The relative phase of the FeCO bending and porphyrin motions reverses between the 560 cm−1 and 580 cm−1 modes. In this and subsequent figures, each arrow is 100(mj/mFe)1/2 times longer than the zero-point vibrational amplitude of atom j, and the bonds to the Fe are omitted to enhance the visibility of the Fe motion.
