Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A' |
3188 |
3188 |
6.52 |
|
|
|
2 |
A' |
1563 |
1563 |
6.31 |
|
|
|
3 |
A' |
1179 |
1179 |
55.15 |
|
|
|
4 |
A' |
487 |
487 |
59.98 |
|
|
|
5 |
A" |
3341 |
3341 |
23.68 |
|
|
|
6 |
A" |
1185 |
1185 |
5.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5471.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5471.1 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.