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' |
3209 |
3209 |
12.56 |
|
|
|
| 2 |
A' |
1518 |
1518 |
6.18 |
|
|
|
| 3 |
A' |
1206 |
1206 |
121.63 |
|
|
|
| 4 |
A' |
644 |
644 |
39.62 |
|
|
|
| 5 |
A" |
3368 |
3368 |
6.00 |
|
|
|
| 6 |
A" |
1206 |
1206 |
7.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5575.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5575.6 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.