Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
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 |
2276 |
2276 |
0.00 |
223.65 |
0.00 |
0.00 |
2 |
E |
994 |
994 |
0.00 |
22.88 |
0.75 |
0.86 |
2 |
E |
994 |
994 |
0.00 |
22.88 |
0.75 |
0.86 |
3 |
T2 |
2284 |
2284 |
110.71 |
60.92 |
0.75 |
0.86 |
3 |
T2 |
2284 |
2284 |
110.71 |
60.92 |
0.75 |
0.86 |
3 |
T2 |
2284 |
2284 |
110.71 |
60.92 |
0.75 |
0.86 |
4 |
T2 |
939 |
939 |
130.93 |
3.34 |
0.75 |
0.86 |
4 |
T2 |
939 |
939 |
130.93 |
3.34 |
0.75 |
0.86 |
4 |
T2 |
939 |
939 |
130.93 |
3.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6966.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6966.7 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.