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 |
A |
774 |
747 |
0.12 |
|
|
|
2 |
A |
561 |
541 |
18.73 |
|
|
|
3 |
A |
383 |
370 |
2.24 |
|
|
|
4 |
A |
182 |
176 |
0.34 |
|
|
|
5 |
B |
705 |
680 |
18.50 |
|
|
|
6 |
B |
468 |
452 |
9.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1536.4 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1483.1 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.