Vibrational Frequencies calculated at MP2/6-31G**
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 |
3560 |
3334 |
0.27 |
108.99 |
0.06 |
0.12 |
2 |
A1 |
1123 |
1051 |
165.17 |
11.62 |
0.16 |
0.28 |
3 |
E |
3716 |
3480 |
0.26 |
47.65 |
0.75 |
0.86 |
3 |
E |
3716 |
3480 |
0.26 |
47.65 |
0.75 |
0.86 |
4 |
E |
1725 |
1616 |
15.40 |
11.95 |
0.75 |
0.86 |
4 |
E |
1725 |
1616 |
15.40 |
11.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7783.0 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 7288.8 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.