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 |
Σ |
2062 |
1931 |
278.84 |
95.98 |
0.16 |
0.28 |
2 |
Σ |
551 |
516 |
180.25 |
17.50 |
0.72 |
0.84 |
3 |
Π |
119 |
111 |
1.97 |
9.00 |
0.75 |
0.86 |
3 |
Π |
119 |
111 |
1.97 |
9.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1425.7 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1335.1 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.