Vibrational Frequencies calculated at MP4=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' |
3456 |
3456 |
|
|
|
|
2 |
A' |
1608 |
1608 |
|
|
|
|
3 |
A' |
1084 |
1084 |
|
|
|
|
4 |
A' |
699 |
699 |
|
|
|
|
5 |
A" |
3555 |
3555 |
|
|
|
|
6 |
A" |
1194 |
1194 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5797.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5797.6 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.