Vibrational Frequencies calculated at MP3=FULL/6-31G(2df,p)
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' |
3826 |
3826 |
66.02 |
|
|
|
2 |
A' |
3689 |
3689 |
110.50 |
|
|
|
3 |
A' |
3201 |
3201 |
12.52 |
|
|
|
4 |
A' |
1681 |
1681 |
220.70 |
|
|
|
5 |
A' |
1519 |
1519 |
221.25 |
|
|
|
6 |
A' |
1356 |
1356 |
165.90 |
|
|
|
7 |
A' |
1173 |
1173 |
24.22 |
|
|
|
8 |
A' |
925 |
925 |
15.45 |
|
|
|
9 |
A' |
447 |
447 |
2.06 |
|
|
|
10 |
A" |
1012 |
1012 |
21.97 |
|
|
|
11 |
A" |
655 |
655 |
7.02 |
|
|
|
12 |
A" |
360 |
360 |
193.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9921.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9921.9 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.