Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
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 |
3753 |
3753 |
75.47 |
|
|
|
2 |
A |
3516 |
3516 |
25.02 |
|
|
|
3 |
A |
1613 |
1613 |
53.35 |
|
|
|
4 |
A |
1550 |
1550 |
203.93 |
|
|
|
5 |
A |
1236 |
1236 |
141.49 |
|
|
|
6 |
A |
1115 |
1115 |
70.69 |
|
|
|
7 |
A |
710 |
710 |
2.65 |
|
|
|
8 |
A |
628 |
628 |
1.08 |
|
|
|
9 |
A |
188 |
188 |
249.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7154.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7154.7 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.