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' |
1287 |
1242 |
146.78 |
|
|
|
2 |
A' |
552 |
533 |
134.27 |
|
|
|
3 |
A' |
358 |
346 |
31.81 |
|
|
|
4 |
A' |
199 |
192 |
2.56 |
|
|
|
5 |
A" |
505 |
488 |
135.75 |
|
|
|
6 |
A" |
273 |
263 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1586.7 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1531.7 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.