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 |
352 |
336 |
4.80 |
17.58 |
0.15 |
0.26 |
2 |
A1 |
120 |
115 |
1.58 |
11.85 |
0.70 |
0.82 |
3 |
B2 |
351 |
335 |
18.99 |
13.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 411.6 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 392.9 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.