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' |
3711 |
3711 |
48.05 |
|
|
|
2 |
A' |
1671 |
1671 |
106.16 |
|
|
|
3 |
A' |
790 |
790 |
230.08 |
|
|
|
4 |
A' |
673 |
673 |
128.61 |
|
|
|
5 |
A" |
3850 |
3850 |
140.55 |
|
|
|
6 |
A" |
841 |
841 |
10.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5767.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5767.7 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.