Vibrational Frequencies calculated at MP2=FULL/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
684 |
643 |
0.00 |
|
|
|
2 |
A2" |
302 |
284 |
155.64 |
|
|
|
3 |
E' |
953 |
895 |
208.06 |
|
|
|
3 |
E' |
953 |
895 |
208.06 |
|
|
|
4 |
E' |
245 |
230 |
40.05 |
|
|
|
4 |
E' |
245 |
230 |
40.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1690.4 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 1587.7 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.