Vibrational Frequencies calculated at MP2/TZVP
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 |
2305 |
2185 |
0.00 |
290.14 |
0.00 |
0.00 |
2 |
E |
1005 |
953 |
0.00 |
53.30 |
0.75 |
0.86 |
2 |
E |
1005 |
953 |
0.00 |
53.30 |
0.75 |
0.86 |
3 |
T2 |
2313 |
2193 |
132.23 |
83.71 |
0.75 |
0.86 |
3 |
T2 |
2313 |
2193 |
132.23 |
83.71 |
0.75 |
0.86 |
3 |
T2 |
2313 |
2193 |
132.23 |
83.71 |
0.75 |
0.86 |
4 |
T2 |
954 |
905 |
179.71 |
8.17 |
0.75 |
0.86 |
4 |
T2 |
954 |
905 |
179.71 |
8.17 |
0.75 |
0.86 |
4 |
T2 |
954 |
905 |
179.71 |
8.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7058.4 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 6690.7 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.