Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
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' |
1872 |
1789 |
543.71 |
9.37 |
0.28 |
0.44 |
2 |
A' |
603 |
577 |
108.79 |
3.38 |
0.32 |
0.48 |
3 |
A' |
336 |
321 |
76.04 |
17.12 |
0.32 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 1405.2 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1343.1 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.