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 |
A1 |
856 |
818 |
113.44 |
6.51 |
0.26 |
0.41 |
2 |
A1 |
356 |
340 |
7.92 |
0.90 |
0.59 |
0.74 |
3 |
B2 |
841 |
804 |
168.61 |
5.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1026.7 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 981.3 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.