Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A1 |
3460 |
3460 |
6.95 |
|
|
|
2 |
A1 |
1372 |
1372 |
17.92 |
|
|
|
3 |
A1 |
598 |
598 |
7.07 |
|
|
|
4 |
E |
3560 |
3560 |
68.41 |
|
|
|
4 |
E |
3560 |
3560 |
68.41 |
|
|
|
5 |
E |
1649 |
1649 |
34.68 |
|
|
|
5 |
E |
1649 |
1649 |
34.68 |
|
|
|
6 |
E |
843 |
843 |
35.48 |
|
|
|
6 |
E |
843 |
843 |
35.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8765.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8765.9 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.