Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
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' |
1870 |
1870 |
563.32 |
7.29 |
0.60 |
0.75 |
2 |
A' |
598 |
598 |
104.98 |
3.53 |
0.14 |
0.25 |
3 |
A' |
328 |
328 |
86.59 |
20.03 |
0.22 |
0.36 |
Unscaled Zero Point Vibrational Energy (zpe) 1397.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1397.9 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.