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Calculated Frequencies for Na2Cl2 (Disodium dichloride) 1Ag D2h

B3PW91/6-31G(2df,p) 1Ag D2H

19 05 15 13 41
InChI=1S/2Cl.2Na INChIKey=SJUGNKORWBGDHO-UHFFFAOYSA-N
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 Ag 263 253 0.000 26.9992      
2 Ag 133 128 0.000 28.5255      
3 B1u 287 275 95.127 26.6049      
4 B2u 229 220 93.825 26.6049      
5 B3g 237 227 0.000 25.5427      
6 B3u 92 88 61.449 26.6049      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 620 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 596 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 D2h

Rep deg. n vib IR R
Ag 1 2 active
Au 1 0
B1g 1 0 active
B1u 1 1 active
B2g 1 0 active
B2u 1 1 active
B3g 1 1 active
B3u 1 1 active