Vibrational Frequencies calculated at MP3/6-311+G(3df,2p)
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' |
1238 |
1238 |
95.79 |
|
|
|
2 |
A' |
674 |
674 |
158.38 |
|
|
|
3 |
A' |
597 |
597 |
87.23 |
|
|
|
4 |
A' |
444 |
444 |
1.55 |
|
|
|
5 |
A" |
1396 |
1396 |
298.43 |
|
|
|
6 |
A" |
393 |
393 |
10.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2371.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2371.4 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.