Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G**
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 |
1918 |
1918 |
391.69 |
|
|
|
2 |
A1 |
1109 |
1109 |
121.69 |
|
|
|
3 |
A1 |
858 |
858 |
148.15 |
|
|
|
4 |
A1 |
733 |
733 |
82.61 |
|
|
|
5 |
B1 |
785 |
785 |
34.47 |
|
|
|
6 |
B1 |
296 |
296 |
76.50 |
|
|
|
7 |
B2 |
1203 |
1203 |
398.10 |
|
|
|
8 |
B2 |
694 |
694 |
82.93 |
|
|
|
9 |
B2 |
574 |
574 |
2.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4084.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4084.9 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.