Vibrational Frequencies calculated at CISD/daug-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 |
3961 |
3961 |
91.92 |
|
|
|
2 |
A |
2756 |
2756 |
8.78 |
|
|
|
3 |
A |
1244 |
1244 |
49.04 |
|
|
|
4 |
A |
1068 |
1068 |
3.71 |
|
|
|
5 |
A |
829 |
829 |
66.89 |
|
|
|
6 |
A |
483 |
483 |
80.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5170.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5170.8 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.