Table 3. Normal Mode and GCO Analyses of Mode 56 of Conformer β₃ Predicted at the BP86/TZP and BP86/DZP Levels^a.

calc.	conf.	mode	overlap	freq.	ζ	D01	R01	R01GCO	R01IF	R01R
BP86/TZP	β3	56	1.00	1457.5	–117.7	7.2	–8.5	–5.33	–4.42	+1.24
BP86/DZP	β3	56	0.87	1457.3	+44.6	93.3	+41.6	+41.58	–0.47	+0.49

^aC-terminal methyl group was chosen as GCO fragment A and the N-terminal C–N–H group as GCO fragment B (see Figure 8). Frequency is given in cm^–1, dipole strength D₀₁ in 10^–40 esu²·cm², rotational strength R₀₁ and its contributions R₀₁^GCO, R₀₁, and R₀₁^R in 10^–44 esu²·cm², and the dissymmetry factor ζ in ppm. The normal mode overlap is dimensionless.