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' |
3488 |
3488 |
0.92 |
|
|
|
2 |
A' |
1384 |
1384 |
52.82 |
|
|
|
3 |
A' |
1089 |
1089 |
20.15 |
|
|
|
4 |
A' |
536 |
536 |
2.37 |
|
|
|
5 |
A" |
1541 |
1541 |
19.55 |
|
|
|
6 |
A" |
1047 |
1047 |
108.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4542.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4542.8 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.