Vibrational Frequencies calculated at CCSD=FULL/TZVP
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 |
3512 |
3328 |
0.80 |
|
|
|
2 |
A1 |
1097 |
1039 |
188.07 |
|
|
|
3 |
E |
3647 |
3456 |
0.47 |
|
|
|
3 |
E |
3647 |
3456 |
0.47 |
|
|
|
4 |
E |
1675 |
1587 |
18.07 |
|
|
|
4 |
E |
1675 |
1587 |
18.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7627.3 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 7226.9 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.