Vibrational Frequencies calculated at B3LYP/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 |
1355 |
1315 |
360.39 |
|
|
|
2 |
A1 |
795 |
772 |
236.16 |
|
|
|
3 |
A1 |
372 |
361 |
56.40 |
|
|
|
4 |
B1 |
660 |
641 |
4.70 |
|
|
|
5 |
B2 |
1780 |
1728 |
392.69 |
|
|
|
6 |
B2 |
404 |
392 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2683.1 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 2603.7 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.