Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2095 |
2003 |
642.36 |
17.69 |
0.38 |
0.55 |
2 |
Σ |
875 |
836 |
7.34 |
20.06 |
0.20 |
0.34 |
3 |
Π |
526 |
503 |
2.76 |
0.99 |
0.75 |
0.86 |
3 |
Π |
526 |
503 |
2.76 |
0.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2011.1 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1922.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.