Vibrational Frequencies calculated at MP2=FULL/Def2TZVPP
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 |
2333 |
2333 |
32.25 |
249.73 |
0.03 |
0.06 |
2 |
A1 |
1026 |
1026 |
220.61 |
3.51 |
0.74 |
0.85 |
3 |
A1 |
891 |
891 |
66.94 |
4.59 |
0.35 |
0.52 |
4 |
E |
2338 |
2338 |
145.25 |
50.84 |
0.75 |
0.86 |
4 |
E |
2338 |
2338 |
145.25 |
50.84 |
0.75 |
0.86 |
5 |
E |
1003 |
1003 |
98.39 |
9.76 |
0.75 |
0.86 |
5 |
E |
1003 |
1003 |
98.39 |
9.76 |
0.75 |
0.86 |
6 |
E |
745 |
745 |
61.80 |
7.42 |
0.75 |
0.86 |
6 |
E |
745 |
745 |
61.80 |
7.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6210.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6210.9 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.