Vibrational Frequencies calculated at MP2=FULL/STO-3G
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' |
748 |
665 |
39.94 |
|
|
|
2 |
A' |
668 |
594 |
119.67 |
|
|
|
3 |
A' |
323 |
287 |
13.51 |
|
|
|
4 |
A' |
272 |
242 |
9.25 |
|
|
|
5 |
A" |
696 |
619 |
29.54 |
|
|
|
6 |
A" |
225 |
200 |
1.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1466.1 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1303.2 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.