Vibrational Frequencies calculated at MP2=FULL/CEP-121G*
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 |
2988 |
2817 |
67.48 |
|
|
|
2 |
A1 |
1733 |
1634 |
62.43 |
|
|
|
3 |
A1 |
1555 |
1466 |
10.00 |
|
|
|
4 |
B1 |
1202 |
1133 |
5.02 |
|
|
|
5 |
B2 |
3073 |
2897 |
133.71 |
|
|
|
6 |
B2 |
1275 |
1202 |
9.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5912.6 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5573.8 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.