Vibrational Frequencies calculated at CCSD/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 |
A |
2441 |
2441 |
10.09 |
|
|
|
2 |
A |
766 |
766 |
0.03 |
|
|
|
3 |
A |
369 |
369 |
5.43 |
|
|
|
4 |
A |
302 |
302 |
0.04 |
|
|
|
5 |
B |
2442 |
2442 |
14.33 |
|
|
|
6 |
B |
764 |
764 |
9.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3541.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3541.7 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.