Vibrational Frequencies calculated at B2PLYP=FULL/TZVP
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 |
3897 |
3719 |
209.06 |
|
|
|
2 |
Σ |
2914 |
2780 |
10.38 |
|
|
|
3 |
Σ |
1821 |
1738 |
35.86 |
|
|
|
4 |
Π |
748 |
714 |
0.58 |
|
|
|
4 |
Π |
748 |
714 |
0.58 |
|
|
|
5 |
Π |
458 |
437 |
147.76 |
|
|
|
5 |
Π |
458 |
437 |
147.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5521.5 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 5268.7 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.