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 |
2291 |
2291 |
53.48 |
197.68 |
0.01 |
0.03 |
2 |
A1 |
972 |
972 |
270.43 |
5.88 |
0.67 |
0.80 |
3 |
A1 |
551 |
551 |
68.81 |
10.11 |
0.22 |
0.36 |
4 |
E |
2304 |
2304 |
101.76 |
59.93 |
0.75 |
0.86 |
4 |
E |
2303 |
2303 |
101.77 |
59.93 |
0.75 |
0.86 |
5 |
E |
975 |
975 |
60.74 |
12.10 |
0.75 |
0.86 |
5 |
E |
975 |
975 |
60.74 |
12.09 |
0.75 |
0.86 |
6 |
E |
671 |
671 |
24.57 |
6.79 |
0.75 |
0.86 |
6 |
E |
671 |
671 |
24.57 |
6.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5856.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5856.4 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.