Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
| 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 |
3512 |
3302 |
10.91 |
|
|
|
| 2 |
A1 |
1338 |
1258 |
30.66 |
|
|
|
| 3 |
A1 |
597 |
561 |
8.75 |
|
|
|
| 4 |
E |
3625 |
3408 |
66.44 |
|
|
|
| 4 |
E |
3625 |
3408 |
66.44 |
|
|
|
| 5 |
E |
1667 |
1567 |
28.40 |
|
|
|
| 5 |
E |
1667 |
1567 |
28.40 |
|
|
|
| 6 |
E |
831 |
781 |
30.87 |
|
|
|
| 6 |
E |
831 |
781 |
30.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8844.9 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 8316.8 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.