Table 11.

Fundamental vibrational wavenumbers for triphenylamine (in cm⁻¹)

	B3LYP/6-31G*		Scaled	Expt.
Symm.	ω	ν[a]	ν[b]	ν[c]
E	3182	3029	3127	3016
				3043
A2	3190	3072	3135	3067
E	3190	3074	3135
E	3205	3070	3150
E	3217	3069	3159
A2	3214	3096	3158	3096
E	3214	3097	3157	3107

^[a]Anharmonic correction computed within the reduced dimensionality approach (see text), applying the DSPT2 method for resonances.

^[b]Harmonic values at the B3LYP/AVTZ level and scaled with a factor equal to 0.986, from Ref.181.

^[c]Observed values from Ref.181.