Vibrational Frequencies calculated at MP2/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 |
A' |
2062 |
1962 |
383.18 |
224.03 |
0.40 |
0.57 |
2 |
A' |
898 |
854 |
82.66 |
20.51 |
0.72 |
0.84 |
3 |
A' |
855 |
814 |
121.61 |
6.01 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1907.3 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1814.8 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.