Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
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' |
1754 |
1754 |
220.10 |
|
|
|
2 |
A' |
917 |
917 |
9.00 |
|
|
|
3 |
A' |
787 |
787 |
65.30 |
|
|
|
4 |
A' |
340 |
340 |
122.71 |
|
|
|
5 |
A' |
230 |
230 |
15.20 |
|
|
|
6 |
A" |
394 |
394 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2211.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2211.0 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.