Vibrational Frequencies calculated at B2PLYP=FULLultrafine/STO-3G
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 |
3342 |
3342 |
0.58 |
40.79 |
0.01 |
0.02 |
2 |
A1 |
1545 |
1545 |
13.78 |
2.72 |
0.74 |
0.85 |
3 |
A1 |
756 |
756 |
5.41 |
13.50 |
0.34 |
0.51 |
4 |
E |
3523 |
3523 |
0.49 |
28.70 |
0.75 |
0.86 |
4 |
E |
3523 |
3523 |
0.49 |
28.70 |
0.75 |
0.86 |
5 |
E |
1689 |
1689 |
4.47 |
16.91 |
0.75 |
0.86 |
5 |
E |
1689 |
1689 |
4.47 |
16.91 |
0.75 |
0.86 |
6 |
E |
1073 |
1073 |
0.68 |
4.83 |
0.75 |
0.86 |
6 |
E |
1073 |
1073 |
0.68 |
4.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9106.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9106.7 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.