Vibrational Frequencies calculated at MP2=FULL/Def2TZVPP
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 |
2273 |
2273 |
56.21 |
255.66 |
0.01 |
0.02 |
2 |
A1 |
928 |
928 |
24.75 |
13.93 |
0.63 |
0.78 |
3 |
E |
2284 |
2284 |
94.16 |
128.29 |
0.75 |
0.86 |
3 |
E |
2284 |
2284 |
94.16 |
128.29 |
0.75 |
0.86 |
4 |
E |
1045 |
1045 |
13.14 |
20.52 |
0.75 |
0.86 |
4 |
E |
1045 |
1045 |
13.14 |
20.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4929.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4929.9 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.