Vibrational Frequencies calculated at B2PLYP=FULL/Def2TZVPP
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 |
1960 |
1960 |
451.62 |
8.97 |
0.20 |
0.33 |
2 |
A1 |
969 |
969 |
59.82 |
7.42 |
0.07 |
0.13 |
3 |
A1 |
583 |
583 |
5.59 |
1.21 |
0.75 |
0.86 |
4 |
B1 |
782 |
782 |
35.19 |
0.62 |
0.75 |
0.86 |
5 |
B2 |
1243 |
1243 |
424.88 |
0.75 |
0.75 |
0.86 |
6 |
B2 |
619 |
619 |
6.62 |
2.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3077.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3077.6 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.