Vibrational Frequencies calculated at B2PLYP=FULLultrafine/Def2TZVPP
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' |
3590 |
3590 |
23.44 |
87.40 |
0.65 |
0.79 |
2 |
A' |
3436 |
3436 |
6.57 |
288.00 |
0.24 |
0.39 |
3 |
A' |
2961 |
2961 |
97.55 |
154.13 |
0.47 |
0.64 |
4 |
A' |
1697 |
1697 |
14.88 |
17.80 |
0.50 |
0.67 |
5 |
A' |
1441 |
1441 |
15.08 |
11.58 |
0.30 |
0.46 |
6 |
A' |
1401 |
1401 |
13.48 |
0.92 |
0.72 |
0.84 |
7 |
A' |
1079 |
1079 |
21.98 |
8.37 |
0.46 |
0.63 |
8 |
A" |
1169 |
1169 |
10.87 |
1.62 |
0.75 |
0.86 |
9 |
A" |
806 |
806 |
154.90 |
0.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8790.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8790.1 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.