Vibrational Frequencies calculated at MP2/CEP-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' |
1271 |
1228 |
164.34 |
|
|
|
2 |
A' |
559 |
541 |
126.58 |
|
|
|
3 |
A' |
344 |
333 |
30.78 |
|
|
|
4 |
A' |
191 |
185 |
2.49 |
|
|
|
5 |
A" |
515 |
498 |
130.69 |
|
|
|
6 |
A" |
262 |
253 |
1.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1571.0 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1518.1 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.