Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
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 |
2435 |
2316 |
70.91 |
97.70 |
0.12 |
0.21 |
2 |
A1 |
831 |
790 |
87.40 |
7.11 |
0.00 |
0.00 |
3 |
A1 |
408 |
388 |
73.49 |
0.91 |
0.66 |
0.80 |
4 |
E |
980 |
932 |
295.59 |
0.56 |
0.75 |
0.86 |
4 |
E |
980 |
932 |
295.58 |
0.56 |
0.75 |
0.86 |
5 |
E |
843 |
802 |
17.27 |
8.06 |
0.75 |
0.86 |
5 |
E |
843 |
802 |
17.27 |
8.06 |
0.75 |
0.86 |
6 |
E |
291 |
277 |
14.56 |
0.69 |
0.75 |
0.86 |
6 |
E |
291 |
277 |
14.56 |
0.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3950.7 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3757.1 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.