Vibrational Frequencies calculated at CCD/Def2TZVPP
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 |
3546 |
3546 |
1.99 |
|
|
|
2 |
A1 |
1594 |
1594 |
20.44 |
|
|
|
3 |
A1 |
837 |
837 |
121.02 |
|
|
|
4 |
B1 |
427 |
427 |
131.53 |
|
|
|
5 |
B2 |
3616 |
3616 |
3.26 |
|
|
|
6 |
B2 |
390 |
390 |
120.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5205.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5205.3 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.