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 |
2733 |
2595 |
10.41 |
|
|
|
2 |
A |
929 |
882 |
1.38 |
|
|
|
3 |
A |
542 |
515 |
0.11 |
|
|
|
4 |
A |
433 |
411 |
24.99 |
|
|
|
5 |
B |
2734 |
2596 |
13.69 |
|
|
|
6 |
B |
927 |
880 |
9.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4149.0 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3939.0 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.