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Calculated Frequencies for HOSH (hydrogen thioperoxide) 1A C1

HSEh1PBE/6-31G* 1A C1

19 05 15 13 41
InChI=1S/H2OS/c1-2/h1-2H 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 A 3781 3596 60.004 1.0681      
2 A 2654 2524 48.294 1.0397      
3 A 1255 1193 46.081 1.0758      
4 A 1018 968 3.460 1.0867      
5 A 789 751 47.834 15.4907      
6 A 518 493 99.472 1.0842      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 5007 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 4762 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 C1

Rep deg. n vib IR R
A 1 6 active active