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' |
1160 |
1160 |
133.25 |
25.94 |
0.42 |
0.60 |
2 |
A' |
677 |
677 |
43.29 |
29.97 |
0.13 |
0.22 |
3 |
A' |
377 |
377 |
6.75 |
5.87 |
0.47 |
0.64 |
Unscaled Zero Point Vibrational Energy (zpe) 1106.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1106.7 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.