Vibrational Frequencies calculated at MP3=FULL/daug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3148 |
3148 |
0.00 |
|
|
|
2 |
E |
1644 |
1644 |
0.00 |
|
|
|
2 |
E |
1644 |
1644 |
0.00 |
|
|
|
3 |
T2 |
3150 |
3150 |
666.92 |
|
|
|
3 |
T2 |
3150 |
3150 |
666.92 |
|
|
|
3 |
T2 |
3150 |
3150 |
666.92 |
|
|
|
4 |
T2 |
1350 |
1350 |
238.56 |
|
|
|
4 |
T2 |
1350 |
1350 |
238.56 |
|
|
|
4 |
T2 |
1350 |
1350 |
238.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9967.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9967.5 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.