Vibrational Frequencies calculated at MP2=FULL/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3245 |
3057 |
59.61 |
|
|
|
2 |
A1 |
1597 |
1505 |
2.17 |
|
|
|
3 |
A1 |
1023 |
963 |
62.12 |
|
|
|
4 |
E |
3313 |
3122 |
2.90 |
|
|
|
4 |
E |
3313 |
3122 |
2.90 |
|
|
|
5 |
E |
1727 |
1627 |
10.85 |
|
|
|
5 |
E |
1727 |
1627 |
10.85 |
|
|
|
6 |
E |
1194 |
1125 |
32.17 |
|
|
|
6 |
E |
1194 |
1125 |
32.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9166.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8636.4 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.