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' |
3725 |
3725 |
17.93 |
|
|
|
2 |
A' |
3586 |
3586 |
0.36 |
|
|
|
3 |
A' |
3005 |
3005 |
140.32 |
|
|
|
4 |
A' |
1765 |
1765 |
21.23 |
|
|
|
5 |
A' |
1487 |
1487 |
17.14 |
|
|
|
6 |
A' |
1453 |
1453 |
23.32 |
|
|
|
7 |
A' |
1104 |
1104 |
17.39 |
|
|
|
8 |
A" |
1195 |
1195 |
9.64 |
|
|
|
9 |
A" |
822 |
822 |
202.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9070.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9070.4 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.