Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*
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 |
3426 |
3426 |
0.61 |
106.91 |
0.11 |
0.20 |
2 |
A1 |
834 |
834 |
267.01 |
13.89 |
0.06 |
0.12 |
3 |
E |
3579 |
3579 |
0.62 |
44.61 |
0.75 |
0.86 |
3 |
E |
3579 |
3579 |
0.62 |
44.61 |
0.75 |
0.86 |
4 |
E |
1771 |
1771 |
14.60 |
12.72 |
0.75 |
0.86 |
4 |
E |
1771 |
1771 |
14.60 |
12.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7479.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7479.9 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.