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Calculated Frequencies for AlNC (Aluminum isocyanide) 1Σ C∞v

MP2/Def2TZVPP 1Σ C*V

19 05 15 13 41
InChI=1S/CN.Al/c1-2; INChIKey=
Mode
Number
Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensity
(km/mol)
reduced mass
(u)
description Raman Act
4/u)
Dep P Dep U
1 Σ 2048 1949 299.871 12.9253 96.63 0.16 0.27
2 Σ 540 514 190.786 17.2948 15.14 0.70 0.82
3 Π 97 92 8.128 13.6848 17.44 0.75 0.86
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 1391 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1324 cm-1

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.

List of Irreducible Representations for C*v

Rep deg. n vib IR R
Σ+ 1 2 active active
Σ- 1 0
Π 2 1 active active
Δ 2 0 active