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Calculated Frequencies for BeH2 (beryllium dihydride) 1Σg D∞h

HF/CEP-121G* 1Σg D*H

19 05 15 13 41
InChI=1S/Be.2H INChIKey=RWASOQSEFLDYLC-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 Σg 2067 1867 0.000 1.0078      
2 Σu 2275 2056 274.227 1.2031      
3 Πu 801 724 615.109 1.2031      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 2972 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 2685 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 D*h

Rep deg. n vib IR R
Σg+ 1 1 active
Σg- 1 0
Σu+ 1 1 active
Σu- 1 0
Πg 2 0 active
Πu 2 1 active
Δg 2 0 active
Δu 2 0