Vibrational Frequencies calculated at MP2/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 |
3302 |
3223 |
9.52 |
|
|
|
2 |
A1 |
1511 |
1475 |
14.02 |
|
|
|
3 |
A1 |
886 |
865 |
0.63 |
|
|
|
4 |
E |
3432 |
3350 |
5.02 |
|
|
|
4 |
E |
3432 |
3350 |
5.02 |
|
|
|
5 |
E |
1695 |
1654 |
27.34 |
|
|
|
5 |
E |
1695 |
1654 |
27.34 |
|
|
|
6 |
E |
1048 |
1023 |
35.39 |
|
|
|
6 |
E |
1048 |
1023 |
35.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9025.2 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8808.6 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.