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' |
3184 |
3184 |
0.17 |
73.56 |
0.22 |
0.36 |
2 |
A' |
1331 |
1331 |
12.35 |
3.60 |
0.57 |
0.72 |
3 |
A' |
1089 |
1089 |
181.78 |
2.08 |
0.66 |
0.79 |
4 |
A' |
627 |
627 |
22.95 |
10.69 |
0.08 |
0.15 |
5 |
A' |
361 |
361 |
0.25 |
5.37 |
0.15 |
0.27 |
6 |
A' |
170 |
170 |
0.00 |
3.42 |
0.44 |
0.61 |
7 |
A" |
1203 |
1203 |
79.86 |
1.30 |
0.75 |
0.86 |
8 |
A" |
711 |
711 |
191.42 |
5.44 |
0.75 |
0.86 |
9 |
A" |
299 |
299 |
0.01 |
2.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4486.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4486.8 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.