Vibrational Frequencies calculated at MP3=FULL/6-311G**
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' |
3195 |
3195 |
12.78 |
|
|
|
2 |
A' |
1522 |
1522 |
9.53 |
|
|
|
3 |
A' |
1228 |
1228 |
115.60 |
|
|
|
4 |
A' |
687 |
687 |
30.53 |
|
|
|
5 |
A" |
3347 |
3347 |
14.93 |
|
|
|
6 |
A" |
1214 |
1214 |
10.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5596.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5596.7 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.