Vibrational Frequencies calculated at MP3=FULL/aug-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 |
3113 |
3113 |
23.14 |
|
|
|
2 |
A1 |
1377 |
1377 |
13.65 |
|
|
|
3 |
A1 |
745 |
745 |
25.27 |
|
|
|
4 |
E |
3224 |
3224 |
4.84 |
|
|
|
4 |
E |
3224 |
3224 |
4.84 |
|
|
|
5 |
E |
1478 |
1478 |
4.68 |
|
|
|
5 |
E |
1478 |
1478 |
4.68 |
|
|
|
6 |
E |
1032 |
1032 |
1.78 |
|
|
|
6 |
E |
1032 |
1032 |
1.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8351.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8351.0 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.