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 |
A' |
3195 |
3195 |
2.36 |
75.78 |
0.25 |
0.40 |
2 |
A' |
1345 |
1345 |
20.37 |
5.87 |
0.71 |
0.83 |
3 |
A' |
1102 |
1102 |
198.77 |
1.51 |
0.70 |
0.82 |
4 |
A' |
624 |
624 |
25.74 |
11.19 |
0.13 |
0.23 |
5 |
A' |
359 |
359 |
0.57 |
5.71 |
0.20 |
0.34 |
6 |
A' |
171 |
171 |
0.00 |
4.87 |
0.50 |
0.67 |
7 |
A" |
1211 |
1211 |
103.43 |
3.24 |
0.75 |
0.86 |
8 |
A" |
703 |
703 |
215.95 |
5.28 |
0.75 |
0.86 |
9 |
A" |
299 |
299 |
0.14 |
2.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4503.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4503.1 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.