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' |
1843 |
1843 |
200.67 |
|
|
|
| 2 |
A' |
930 |
930 |
20.46 |
|
|
|
| 3 |
A' |
724 |
724 |
137.19 |
|
|
|
| 4 |
A' |
650 |
650 |
42.02 |
|
|
|
| 5 |
A' |
292 |
292 |
0.01 |
|
|
|
| 6 |
A" |
363 |
363 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2400.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2400.9 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.