Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
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' |
1744 |
1667 |
263.03 |
|
|
|
2 |
A' |
861 |
823 |
8.17 |
|
|
|
3 |
A' |
659 |
630 |
26.99 |
|
|
|
4 |
A' |
364 |
348 |
152.55 |
|
|
|
5 |
A' |
241 |
231 |
0.23 |
|
|
|
6 |
A" |
376 |
360 |
1.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2122.9 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 2029.1 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.