Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
266 |
266 |
0.00 |
12.44 |
0.00 |
0.00 |
2 |
E |
125 |
125 |
0.00 |
3.31 |
0.75 |
0.86 |
2 |
E |
125 |
125 |
0.00 |
3.31 |
0.75 |
0.86 |
3 |
T2 |
659 |
659 |
108.32 |
6.14 |
0.75 |
0.86 |
3 |
T2 |
659 |
659 |
108.32 |
6.14 |
0.75 |
0.86 |
3 |
T2 |
659 |
659 |
108.32 |
6.14 |
0.75 |
0.86 |
4 |
T2 |
184 |
184 |
0.18 |
4.54 |
0.75 |
0.86 |
4 |
T2 |
184 |
184 |
0.18 |
4.54 |
0.75 |
0.86 |
4 |
T2 |
184 |
184 |
0.18 |
4.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1521.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1521.7 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.