Vibrational Frequencies calculated at MP3=FULL/Def2TZVPP
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' |
2758 |
2758 |
5.25 |
|
|
|
2 |
A' |
2383 |
2383 |
12.58 |
|
|
|
3 |
A' |
1002 |
1002 |
9.59 |
|
|
|
4 |
A' |
718 |
718 |
0.79 |
|
|
|
5 |
A' |
352 |
352 |
4.33 |
|
|
|
6 |
A" |
415 |
415 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3813.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3813.4 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.