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' |
3794 |
3610 |
118.82 |
68.76 |
0.23 |
0.37 |
2 |
A' |
1192 |
1134 |
41.95 |
4.87 |
0.61 |
0.76 |
3 |
A' |
877 |
834 |
83.90 |
11.70 |
0.22 |
0.35 |
Unscaled Zero Point Vibrational Energy (zpe) 2931.5 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2789.4 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.