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' |
1688 |
1688 |
233.30 |
|
|
|
2 |
A' |
825 |
825 |
13.14 |
|
|
|
3 |
A' |
599 |
599 |
11.46 |
|
|
|
4 |
A' |
490 |
490 |
115.74 |
|
|
|
5 |
A' |
230 |
230 |
0.16 |
|
|
|
6 |
A" |
296 |
296 |
3.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2064.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2064.6 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.