Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pV(T+d)Z
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 |
3175 |
3175 |
25.55 |
|
|
|
2 |
A1 |
1819 |
1819 |
375.34 |
|
|
|
3 |
A1 |
1393 |
1393 |
0.78 |
|
|
|
4 |
A1 |
859 |
859 |
10.84 |
|
|
|
5 |
B1 |
719 |
719 |
82.37 |
|
|
|
6 |
B1 |
430 |
430 |
5.38 |
|
|
|
7 |
B2 |
3255 |
3255 |
3.66 |
|
|
|
8 |
B2 |
941 |
941 |
0.08 |
|
|
|
9 |
B2 |
366 |
366 |
2.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6478.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6478.2 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.