Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*
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 |
3160 |
3160 |
11.42 |
|
|
|
2 |
A1 |
2887 |
2887 |
16.78 |
|
|
|
3 |
A1 |
1532 |
1532 |
47.68 |
|
|
|
4 |
A1 |
1350 |
1350 |
4.57 |
|
|
|
5 |
B1 |
813 |
813 |
111.67 |
|
|
|
6 |
B1 |
696 |
696 |
0.00 |
|
|
|
7 |
B2 |
3220 |
3220 |
0.75 |
|
|
|
8 |
B2 |
979 |
979 |
62.75 |
|
|
|
9 |
B2 |
509 |
509 |
4.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7572.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7572.9 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.