Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
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' |
1116 |
1116 |
212.49 |
1.52 |
0.69 |
0.82 |
2 |
A' |
554 |
554 |
22.95 |
24.00 |
0.09 |
0.17 |
3 |
A' |
424 |
424 |
2.71 |
6.80 |
0.41 |
0.58 |
4 |
A' |
259 |
259 |
0.23 |
8.78 |
0.60 |
0.75 |
5 |
A" |
817 |
817 |
314.36 |
4.82 |
0.75 |
0.86 |
6 |
A" |
346 |
346 |
0.26 |
5.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1757.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1757.8 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.