Vibrational Frequencies calculated at B2PLYP=FULL/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 |
1065 |
1065 |
154.65 |
5.20 |
0.40 |
0.57 |
2 |
A |
782 |
782 |
193.05 |
7.74 |
0.47 |
0.64 |
3 |
A |
718 |
718 |
211.85 |
13.50 |
0.65 |
0.78 |
4 |
A |
453 |
453 |
0.38 |
8.28 |
0.03 |
0.05 |
5 |
A |
329 |
329 |
0.14 |
3.32 |
0.40 |
0.58 |
6 |
A |
279 |
279 |
0.14 |
2.83 |
0.73 |
0.84 |
7 |
A |
247 |
247 |
0.30 |
7.90 |
0.15 |
0.26 |
8 |
A |
179 |
179 |
0.05 |
3.14 |
0.61 |
0.76 |
9 |
A |
136 |
136 |
0.10 |
2.88 |
0.55 |
0.71 |
Unscaled Zero Point Vibrational Energy (zpe) 2093.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2093.4 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.