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Calculated Frequencies for N3P3 (1,3,5,2,4,6-Triazatriphosphorine) 1A1' D3h

QCISD/Def2TZVPP 1A1' D3H

19 05 15 13 41
InChI=1S/N3P3/c1-4-2-6-3-5-1 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 A1' 716 716 0.000 14.8186      
2 A1' 604 604 0.000 27.6125      
3 A2' 821 821 0.000 16.4972      
4 A2" 382 382 9.322 16.8831      
5 E' 1206 1206 927.341 15.6886      
6 E' 753 753 70.561 20.5431      
7 E' 390 390 51.620 19.7977      
8 E" 72 72 0.000 16.4972      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 3682 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3682 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 D3h

Rep deg. n vib IR R
A1' 1 2 active
A1" 1 0
A2' 1 1
A2" 1 1 active
E' 2 3 active active
E" 2 1 active