Vibrational Frequencies calculated at MP2/SDD
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' |
3521 |
3399 |
6.39 |
72.81 |
0.37 |
0.54 |
2 |
A' |
1286 |
1241 |
78.10 |
6.67 |
0.75 |
0.86 |
3 |
A' |
862 |
832 |
0.34 |
3.27 |
0.26 |
0.42 |
Unscaled Zero Point Vibrational Energy (zpe) 2834.1 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2735.8 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.