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 |
A1 |
2268 |
2190 |
34.52 |
212.26 |
0.04 |
0.07 |
| 2 |
A1 |
1010 |
975 |
296.71 |
23.66 |
0.67 |
0.81 |
| 3 |
A1 |
763 |
736 |
49.67 |
7.77 |
0.37 |
0.54 |
| 4 |
E |
2278 |
2199 |
132.67 |
54.89 |
0.75 |
0.86 |
| 4 |
E |
2278 |
2199 |
132.67 |
54.89 |
0.75 |
0.86 |
| 5 |
E |
983 |
949 |
117.27 |
34.48 |
0.75 |
0.86 |
| 5 |
E |
983 |
949 |
117.27 |
34.48 |
0.75 |
0.86 |
| 6 |
E |
710 |
686 |
64.28 |
19.69 |
0.75 |
0.86 |
| 6 |
E |
710 |
686 |
64.28 |
19.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5992.0 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5784.1 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.