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 |
3494 |
3494 |
7.79 |
|
|
|
2 |
A1 |
1346 |
1346 |
43.56 |
|
|
|
3 |
A1 |
625 |
625 |
5.66 |
|
|
|
4 |
E |
3609 |
3609 |
70.15 |
|
|
|
4 |
E |
3609 |
3609 |
70.15 |
|
|
|
5 |
E |
1654 |
1654 |
30.37 |
|
|
|
5 |
E |
1654 |
1654 |
30.37 |
|
|
|
6 |
E |
852 |
852 |
15.09 |
|
|
|
6 |
E |
852 |
852 |
15.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8848.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8848.1 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.