Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
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 |
2281 |
2281 |
56.02 |
266.12 |
0.02 |
0.03 |
2 |
A1 |
966 |
966 |
317.34 |
16.92 |
0.68 |
0.81 |
3 |
A1 |
539 |
539 |
74.46 |
9.74 |
0.32 |
0.48 |
4 |
E |
2295 |
2295 |
112.65 |
83.64 |
0.75 |
0.86 |
4 |
E |
2295 |
2295 |
112.68 |
83.64 |
0.75 |
0.86 |
5 |
E |
968 |
968 |
73.31 |
21.73 |
0.75 |
0.86 |
5 |
E |
968 |
968 |
73.31 |
21.72 |
0.75 |
0.86 |
6 |
E |
666 |
666 |
31.43 |
16.06 |
0.75 |
0.86 |
6 |
E |
666 |
666 |
31.44 |
16.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5821.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5821.9 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.