Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVDZ
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 |
2487 |
2384 |
3.31 |
230.74 |
0.00 |
0.00 |
2 |
A1 |
2179 |
2089 |
369.62 |
84.94 |
0.30 |
0.46 |
3 |
A1 |
1091 |
1045 |
6.16 |
21.76 |
0.56 |
0.72 |
4 |
A1 |
726 |
696 |
28.12 |
3.07 |
0.13 |
0.23 |
5 |
E |
2568 |
2461 |
53.72 |
106.54 |
0.75 |
0.86 |
5 |
E |
2568 |
2461 |
53.72 |
106.54 |
0.75 |
0.86 |
6 |
E |
1119 |
1073 |
0.02 |
20.66 |
0.75 |
0.86 |
6 |
E |
1119 |
1073 |
0.02 |
20.66 |
0.75 |
0.86 |
7 |
E |
824 |
790 |
2.66 |
0.11 |
0.75 |
0.86 |
7 |
E |
824 |
790 |
2.66 |
0.11 |
0.75 |
0.86 |
8 |
E |
303 |
290 |
7.32 |
0.32 |
0.75 |
0.86 |
8 |
E |
303 |
290 |
7.32 |
0.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8055.1 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 7720.8 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.