Vibrational Frequencies calculated at MP2/3-21G*
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 |
3323 |
3161 |
1.09 |
|
|
|
2 |
A1 |
1429 |
1360 |
29.64 |
|
|
|
3 |
A1 |
828 |
788 |
0.13 |
|
|
|
4 |
E |
3413 |
3246 |
3.31 |
|
|
|
4 |
E |
3413 |
3246 |
3.31 |
|
|
|
5 |
E |
1781 |
1694 |
20.73 |
|
|
|
5 |
E |
1781 |
1694 |
20.73 |
|
|
|
6 |
E |
976 |
928 |
45.42 |
|
|
|
6 |
E |
976 |
928 |
45.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8959.1 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8522.8 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.