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' |
1435 |
1386 |
1363.80 |
2845.90 |
0.72 |
0.83 |
2 |
A' |
606 |
585 |
33.08 |
33.79 |
0.35 |
0.52 |
3 |
A' |
305 |
294 |
12.13 |
43.88 |
0.53 |
0.69 |
Unscaled Zero Point Vibrational Energy (zpe) 1172.8 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1132.1 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.