Vibrational Frequencies calculated at B2PLYP=FULL/daug-cc-pVTZ
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 |
2286 |
2286 |
32.99 |
309.20 |
0.02 |
0.05 |
2 |
A1 |
997 |
997 |
189.63 |
1.21 |
0.75 |
0.86 |
3 |
A1 |
864 |
864 |
76.63 |
5.63 |
0.26 |
0.41 |
4 |
E |
2293 |
2293 |
136.07 |
49.34 |
0.75 |
0.86 |
4 |
E |
2293 |
2293 |
136.04 |
49.35 |
0.75 |
0.86 |
5 |
E |
975 |
975 |
87.54 |
5.29 |
0.75 |
0.86 |
5 |
E |
975 |
975 |
87.54 |
5.29 |
0.75 |
0.86 |
6 |
E |
730 |
730 |
54.29 |
5.10 |
0.75 |
0.86 |
6 |
E |
730 |
730 |
54.28 |
5.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6070.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6070.6 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.