Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
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 |
317 |
317 |
0.37 |
13.49 |
0.06 |
0.11 |
2 |
A1 |
232 |
232 |
1.04 |
0.06 |
0.27 |
0.42 |
3 |
E |
831 |
831 |
112.93 |
0.20 |
0.75 |
0.86 |
3 |
E |
831 |
831 |
112.93 |
0.20 |
0.75 |
0.86 |
4 |
E |
167 |
167 |
0.03 |
1.99 |
0.75 |
0.86 |
4 |
E |
167 |
167 |
0.03 |
1.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1272.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1272.1 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.