Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
1070 |
1070 |
56.72 |
|
|
|
2 |
A' |
631 |
631 |
137.79 |
|
|
|
3 |
A' |
510 |
510 |
40.87 |
|
|
|
4 |
A' |
358 |
358 |
1.17 |
|
|
|
5 |
A" |
1218 |
1218 |
167.70 |
|
|
|
6 |
A" |
305 |
305 |
7.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2045.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2045.4 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.