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 |
849 |
849 |
129.93 |
4.03 |
0.58 |
0.73 |
2 |
A1 |
339 |
339 |
17.66 |
0.65 |
0.29 |
0.45 |
3 |
B2 |
864 |
864 |
173.33 |
5.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1025.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1025.7 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.