Vibrational Frequencies calculated at MP3=FULL/6-31G**
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' |
3414 |
3414 |
0.22 |
|
|
|
2 |
A' |
3256 |
3256 |
8.78 |
|
|
|
3 |
A' |
1619 |
1619 |
48.05 |
|
|
|
4 |
A' |
1455 |
1455 |
32.27 |
|
|
|
5 |
A' |
1285 |
1285 |
32.39 |
|
|
|
6 |
A' |
858 |
858 |
331.24 |
|
|
|
7 |
A' |
536 |
536 |
7.80 |
|
|
|
8 |
A" |
979 |
979 |
35.90 |
|
|
|
9 |
A" |
723 |
723 |
1.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7062.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7062.2 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.