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 |
A' |
1166 |
1166 |
238.16 |
1.32 |
0.55 |
0.71 |
2 |
A' |
606 |
606 |
10.14 |
14.30 |
0.07 |
0.13 |
3 |
A' |
466 |
466 |
0.56 |
1.37 |
0.56 |
0.72 |
4 |
A' |
285 |
285 |
0.00 |
3.67 |
0.60 |
0.75 |
5 |
A" |
918 |
918 |
292.88 |
1.82 |
0.75 |
0.86 |
6 |
A" |
383 |
383 |
0.29 |
2.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1911.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1911.8 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.