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 |
A1 |
1101 |
1101 |
284.90 |
2.59 |
0.58 |
0.74 |
2 |
A1 |
671 |
671 |
10.92 |
9.60 |
0.01 |
0.02 |
3 |
A1 |
459 |
459 |
0.25 |
7.67 |
0.13 |
0.22 |
4 |
A1 |
265 |
265 |
0.14 |
1.63 |
0.58 |
0.74 |
5 |
A2 |
325 |
325 |
0.00 |
0.88 |
0.75 |
0.86 |
6 |
B1 |
904 |
904 |
384.94 |
3.09 |
0.75 |
0.86 |
7 |
B1 |
440 |
440 |
0.05 |
2.69 |
0.75 |
0.86 |
8 |
B2 |
1155 |
1155 |
198.63 |
1.68 |
0.75 |
0.86 |
9 |
B2 |
440 |
440 |
0.05 |
0.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2880.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2880.0 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.