Table 1 Experimental and calculated IR-active N–N stretching frequencies υ of M(N₂)₈ and [M(N₂)₈]⁺ (M = Ca, Sr, Ba) and frequency shifts ∆υ (cm⁻¹)

The calculated values are scaled by 0.921 (0.9495). The scaling factor comes from the ratio of the experimental stretching frequency of 2330 cm⁻¹ for N₂ and the calculated value of 2530 cm⁻¹ (2453 cm⁻¹)
^aThe calculations were performed at the M06-2X-D3/def2-TZVPP level. The values in parentheses come from B3LYP-D3/def2-TZVPPD calculations
^bFrequency shift relative to free N₂. The experimental value for N₂ is 2330 cm⁻¹ and the calculated value is 2530 cm⁻¹
^cIsotope frequency shift
^dFrequency of the IR-active t_1u mode

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