Vibrational Frequencies calculated at QCISD(T)/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 |
A |
3189 |
3025 |
|
|
|
|
2 |
A |
1315 |
1248 |
|
|
|
|
3 |
A |
1193 |
1132 |
|
|
|
|
4 |
A |
861 |
817 |
|
|
|
|
5 |
A |
752 |
713 |
|
|
|
|
6 |
A |
408 |
387 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3858.8 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3660.5 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.