Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3251 |
3251 |
8.50 |
99.01 |
0.26 |
0.41 |
2 |
A |
1301 |
1301 |
45.11 |
7.38 |
0.73 |
0.85 |
3 |
A |
1118 |
1118 |
160.05 |
4.15 |
0.47 |
0.64 |
4 |
A |
833 |
833 |
32.56 |
6.08 |
0.75 |
0.85 |
5 |
A |
694 |
694 |
67.61 |
18.63 |
0.21 |
0.34 |
6 |
A |
369 |
369 |
2.15 |
5.55 |
0.63 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 3782.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3782.8 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.