Vibrational Frequencies calculated at MP2=FULL/TZVP
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 |
2489 |
2372 |
11.96 |
180.21 |
0.09 |
0.17 |
2 |
A |
776 |
739 |
0.01 |
21.27 |
0.53 |
0.69 |
3 |
A |
377 |
359 |
7.77 |
25.88 |
0.75 |
0.86 |
4 |
A |
301 |
287 |
0.03 |
13.04 |
0.27 |
0.43 |
5 |
B |
2491 |
2373 |
14.44 |
142.58 |
0.75 |
0.86 |
6 |
B |
771 |
734 |
9.89 |
9.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3602.2 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3431.8 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.