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' |
3689 |
3689 |
19.80 |
|
|
|
2 |
A' |
3545 |
3545 |
0.56 |
|
|
|
3 |
A' |
2966 |
2966 |
124.94 |
|
|
|
4 |
A' |
1790 |
1790 |
25.19 |
|
|
|
5 |
A' |
1487 |
1487 |
15.48 |
|
|
|
6 |
A' |
1454 |
1454 |
23.93 |
|
|
|
7 |
A' |
1113 |
1113 |
20.09 |
|
|
|
8 |
A" |
1190 |
1190 |
14.08 |
|
|
|
9 |
A" |
833 |
833 |
204.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9033.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9033.1 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.