Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVQZ
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 |
3747 |
3618 |
|
|
|
|
2 |
A |
3525 |
3404 |
|
|
|
|
3 |
A |
1602 |
1547 |
|
|
|
|
4 |
A |
1572 |
1518 |
|
|
|
|
5 |
A |
1240 |
1198 |
|
|
|
|
6 |
A |
1110 |
1072 |
|
|
|
|
7 |
A |
704 |
680 |
|
|
|
|
8 |
A |
633 |
611 |
|
|
|
|
9 |
A |
156 |
150 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7144.5 cm
-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 6898.8 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.