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' |
1019 |
984 |
253.35 |
1.64 |
0.63 |
0.77 |
2 |
A' |
569 |
549 |
22.71 |
17.54 |
0.08 |
0.15 |
3 |
A' |
420 |
405 |
2.53 |
7.76 |
0.38 |
0.56 |
4 |
A' |
257 |
248 |
0.18 |
8.31 |
0.64 |
0.78 |
5 |
A" |
817 |
788 |
262.07 |
4.99 |
0.75 |
0.86 |
6 |
A" |
335 |
324 |
0.82 |
4.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1708.4 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1649.1 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.