Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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' |
3028 |
2860 |
103.85 |
158.37 |
0.33 |
0.49 |
2 |
A' |
1597 |
1508 |
33.33 |
9.38 |
0.55 |
0.71 |
3 |
A' |
1502 |
1419 |
11.19 |
9.40 |
0.71 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 3063.2 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2893.2 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.