Vibrational Frequencies calculated at MP2=FULL/6-311G**
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' |
1925 |
1826 |
356.50 |
|
|
|
2 |
A' |
1119 |
1061 |
468.62 |
|
|
|
3 |
A' |
775 |
735 |
95.31 |
|
|
|
4 |
A' |
512 |
485 |
0.51 |
|
|
|
5 |
A' |
422 |
400 |
1.16 |
|
|
|
6 |
A" |
680 |
645 |
18.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2716.3 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2576.7 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.