Table 12.

Computed harmonic ω, GVPT2 anharmonic ν, and experimental wavenumbers for staggered and eclipsed ferrocene (in cm⁻¹)

	B3LYP[a]		B3PW91[b]			B3LYP[a]		B3PW91[b]		Expt. [c]
Symm.	ω	ν	ω	ν	Symm.	ω	ν	ω	ν	ν
	453	440	488	475		448	437	482	470	480
E1′	466	457	501	492		436	427	470	460	496
	828	815	830	829		827	813	830	820	816
E1′	845	837	857	840		844	841	855	839	840
E1′	1022	1000	1025	1006		1021	1002	1026	1006	1012
	1130	1112	1142	1125		1131	1113	1142	1126	1112
E1′	1449	1415	1451	1418		1450	1417	1451	1419	1416
E1′	3239	3106	3245	3116		3238	3107	3245	3115	3106
	3250	3116	3256	3126		3249	3118	3256	3126	—

^[a]SNSD/aug-LANL2DZ basis set.

^[b]SNSD/m6-31G basis set.

^[c]Observed values from Ref.176.