Vibrational Frequencies calculated at B2PLYP=FULL/daug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3789 |
3789 |
75.07 |
|
|
|
2 |
A |
2653 |
2653 |
10.07 |
|
|
|
3 |
A |
1193 |
1193 |
41.25 |
|
|
|
4 |
A |
993 |
993 |
1.45 |
|
|
|
5 |
A |
747 |
747 |
48.50 |
|
|
|
6 |
A |
453 |
453 |
73.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4914.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4914.1 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.