. 2002 Sep 18;99(20):12526–12530. doi: 10.1073/pnas.152464699

Table 1.

Calculated frequencies, integrated intensities, and vibrational mode description for COFe(OEP)Py

Calculated frequency, cm⁻¹	Calculated integrated intensity, cm/mmol	Frequency, cm⁻¹ (Experiment)	Mode description
33	0.46	53^*	Pyridine ring wagging
39	0.66	53^*	Doming mode
129	0.55	140	Inverse doming
155	0.47	158^*	Py bending + ethane twist
160	0.77	158^*	Ethane twist
166	0.32	158^*	Ethane twist + Py bend
224	0.26	233	P op deformation
240	0.56	233	CH₃ ethane torsion
241	0.33	233	CH₃ ethane torsion
253	0.46	250	P op deformation
255	0.43	250	P op deform + CH₃ ethane deformation
262	0.88	260	C_m P op deformation + Fe-Py stretch
277	0.47	275	C_m op P deformation
292	0.20	293	N op P deformation
308	0.44	310	Fe in-plane motion, ethane rocking
321	0.41	334	C_m, N(P) op P deformation
340	0.30	352	Fe in-plane motion, ethane rocking
369	7.15	361	op P deformation (C_m and N)
455	0.89	444^*	C(CO)-Fe-N(Py) deformation, Py op deformation
458	2.04	444^*	op P deformation, C_α, C_β Pyrrole twist
465	0.34	470	op P deformation (C_α, C_β) Pyrrole twist
471	1.98	478^*	Fe-CO stretch, Fe-N(Py) stretch
480	0.43	478^*	op P deformation (N, C_β)
491	5.02	497^*	op P deformation (N, C_β)
514	4.02	497^*	N-Fe-N deformation
532	0.51	520	op P deformation
535	3.23	542	N-Fe-N deformation, pyrrole rocking
575	1.32	572^*	Fe-C-O deformation, Fe in-plane motion
576	1.53	572^*	Fe-C-O deformation, Fe in-plane motion
588	1.25	588	Pyrrole op deformation

Only modes with calculated integrated intensities greater than 0.2 cm/mmol and frequencies less than 600⁻¹ are listed. Frequencies with asterisks denote peaks that are close in frequency or part of a broad peak and that cannot be clearly separated at 1 bar. These peaks are identified by the same frequency in the table. The following notation is used: P, porphine ring; op, out of P-plane; ip, in the P-plane; C_m, C_α,β-methine bridge and pyrrole rings carbon atoms; Py, axially bound pyridine.