Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
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 |
2270 |
2270 |
0.00 |
283.27 |
0.00 |
0.00 |
2 |
E |
993 |
993 |
0.00 |
61.94 |
0.75 |
0.86 |
2 |
E |
993 |
993 |
0.00 |
61.94 |
0.75 |
0.86 |
3 |
T2 |
2273 |
2273 |
130.99 |
91.19 |
0.75 |
0.86 |
3 |
T2 |
2273 |
2273 |
130.99 |
91.19 |
0.75 |
0.86 |
3 |
T2 |
2273 |
2273 |
130.99 |
91.19 |
0.75 |
0.86 |
4 |
T2 |
940 |
940 |
172.89 |
10.74 |
0.75 |
0.86 |
4 |
T2 |
940 |
940 |
172.89 |
10.74 |
0.75 |
0.86 |
4 |
T2 |
940 |
940 |
172.89 |
10.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6947.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6947.3 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.