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 |
3938 |
3938 |
57.28 |
|
|
|
2 |
A |
2777 |
2777 |
35.65 |
|
|
|
3 |
A |
1266 |
1266 |
47.93 |
|
|
|
4 |
A |
1054 |
1054 |
6.34 |
|
|
|
5 |
A |
793 |
793 |
45.80 |
|
|
|
6 |
A |
502 |
502 |
100.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5164.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5164.8 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.