Vibrational Frequencies calculated at B3LYP/aug-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 |
1766 |
1709 |
525.12 |
|
|
|
2 |
A1 |
769 |
744 |
88.90 |
|
|
|
3 |
A1 |
540 |
522 |
0.34 |
|
|
|
4 |
E |
881 |
852 |
302.80 |
|
|
|
4 |
E |
881 |
852 |
302.80 |
|
|
|
5 |
E |
528 |
511 |
41.83 |
|
|
|
5 |
E |
528 |
511 |
41.83 |
|
|
|
6 |
E |
396 |
383 |
0.41 |
|
|
|
6 |
E |
396 |
383 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3342.0 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 3233.4 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.