Vibrational Frequencies calculated at MP2/LANL2DZ
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 |
2281 |
2197 |
34.80 |
228.09 |
0.04 |
0.08 |
2 |
A1 |
1006 |
969 |
268.52 |
22.27 |
0.69 |
0.82 |
3 |
A1 |
757 |
729 |
48.71 |
7.33 |
0.37 |
0.54 |
4 |
E |
2301 |
2216 |
118.06 |
66.87 |
0.75 |
0.86 |
4 |
E |
2301 |
2216 |
118.06 |
66.87 |
0.75 |
0.86 |
5 |
E |
989 |
953 |
99.37 |
39.09 |
0.75 |
0.86 |
5 |
E |
989 |
953 |
99.37 |
39.09 |
0.75 |
0.86 |
6 |
E |
715 |
688 |
63.94 |
18.89 |
0.75 |
0.86 |
6 |
E |
715 |
688 |
63.94 |
18.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6026.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5804.2 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.