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' |
3609 |
3484 |
50.73 |
108.93 |
0.31 |
0.48 |
2 |
A' |
1176 |
1135 |
61.76 |
19.38 |
0.61 |
0.76 |
3 |
A' |
800 |
772 |
91.69 |
14.34 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 2792.2 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2695.3 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.