Vibrational Frequencies calculated at MP2=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' |
3729 |
3729 |
292.35 |
|
|
|
2 |
A' |
2053 |
2053 |
669.07 |
|
|
|
3 |
A' |
903 |
903 |
2.15 |
|
|
|
4 |
A' |
620 |
620 |
362.17 |
|
|
|
5 |
A' |
470 |
470 |
109.88 |
|
|
|
6 |
A" |
502 |
502 |
5.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4137.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4137.9 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.