Vibrational Frequencies calculated at MP3/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' |
3832 |
3832 |
72.48 |
|
|
|
2 |
A' |
1653 |
1653 |
89.17 |
|
|
|
3 |
A' |
934 |
934 |
103.67 |
|
|
|
4 |
A' |
779 |
779 |
112.08 |
|
|
|
5 |
A" |
3920 |
3920 |
185.07 |
|
|
|
6 |
A" |
943 |
943 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6030.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6030.7 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.