Vibrational Frequencies calculated at B2PLYP=FULL/6-31G**
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' |
1069 |
1069 |
56.72 |
|
|
|
2 |
A' |
631 |
631 |
137.96 |
|
|
|
3 |
A' |
509 |
509 |
40.81 |
|
|
|
4 |
A' |
358 |
358 |
1.18 |
|
|
|
5 |
A" |
1217 |
1217 |
167.73 |
|
|
|
6 |
A" |
305 |
305 |
7.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2044.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2044.1 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.