Vibrational Frequencies calculated at B2PLYP=FULL/6-311G**
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 |
1988 |
1988 |
451.37 |
7.35 |
0.24 |
0.38 |
2 |
A1 |
969 |
969 |
59.71 |
6.56 |
0.10 |
0.18 |
3 |
A1 |
584 |
584 |
6.03 |
1.49 |
0.75 |
0.86 |
4 |
B1 |
781 |
781 |
38.09 |
0.80 |
0.75 |
0.86 |
5 |
B2 |
1247 |
1247 |
447.59 |
0.31 |
0.75 |
0.86 |
6 |
B2 |
623 |
623 |
7.43 |
2.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3095.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3095.6 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.