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 |
1969 |
1969 |
433.34 |
10.21 |
0.20 |
0.33 |
2 |
A1 |
978 |
978 |
63.52 |
7.07 |
0.07 |
0.13 |
3 |
A1 |
590 |
590 |
6.39 |
1.24 |
0.75 |
0.86 |
4 |
B1 |
789 |
789 |
33.90 |
0.59 |
0.75 |
0.86 |
5 |
B2 |
1265 |
1265 |
426.55 |
0.59 |
0.75 |
0.86 |
6 |
B2 |
623 |
623 |
6.94 |
2.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3106.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3106.8 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.