return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for CO2 (Carbon dioxide) 1Σg D∞h

PBEPBEultrafine/6-311+G(3df,2p) 1Σg D*H

19 05 15 13 41
InChI=1S/CO2/c2-1-3 INChIKey=CURLTUGMZLYLDI-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 1325 1325 0.000 15.9949 21.31 0.12 0.21
2 Σu 2365 2365 549.284 12.8774 0.00 0.00 0.00
3 Πu 648 648 46.232 12.8774 0.00 0.00 0.00
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 2492 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2492 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