Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A' |
1912 |
1824 |
254.63 |
9.65 |
0.24 |
0.39 |
2 |
A' |
764 |
729 |
174.82 |
3.98 |
0.40 |
0.58 |
3 |
A' |
496 |
474 |
122.48 |
11.73 |
0.41 |
0.58 |
Unscaled Zero Point Vibrational Energy (zpe) 1586.1 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 1513.5 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.