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' |
3198 |
3001 |
30.82 |
|
|
|
2 |
A' |
1976 |
1854 |
247.44 |
|
|
|
3 |
A' |
1447 |
1358 |
4.67 |
|
|
|
4 |
A' |
1165 |
1094 |
236.49 |
|
|
|
5 |
A' |
686 |
644 |
23.26 |
|
|
|
6 |
A" |
1068 |
1002 |
0.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4770.3 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 4476.0 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.