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' |
3528 |
3405 |
47.35 |
64.99 |
0.29 |
0.45 |
2 |
A' |
1821 |
1758 |
51.57 |
48.29 |
0.75 |
0.86 |
3 |
A' |
1289 |
1245 |
57.26 |
15.18 |
0.72 |
0.84 |
4 |
A' |
1154 |
1114 |
229.50 |
36.01 |
0.37 |
0.54 |
5 |
A' |
788 |
761 |
235.35 |
10.02 |
0.14 |
0.25 |
6 |
A' |
576 |
556 |
22.49 |
13.55 |
0.57 |
0.72 |
7 |
A' |
502 |
485 |
7.74 |
6.83 |
0.73 |
0.84 |
8 |
A" |
637 |
615 |
1.88 |
0.13 |
0.75 |
0.86 |
9 |
A" |
412 |
397 |
197.60 |
5.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5353.2 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5167.5 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.