Vibrational Frequencies calculated at MP2/SDD
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 |
364 |
352 |
2.67 |
|
|
|
2 |
A1 |
188 |
181 |
1.56 |
|
|
|
3 |
E |
485 |
468 |
25.03 |
|
|
|
3 |
E |
485 |
468 |
25.03 |
|
|
|
4 |
E |
131 |
127 |
0.99 |
|
|
|
4 |
E |
131 |
127 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 892.5 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 861.6 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.