Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*
| 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' |
2056 |
2056 |
398.61 |
170.90 |
0.49 |
0.66 |
| 2 |
A' |
965 |
965 |
113.80 |
11.50 |
0.64 |
0.78 |
| 3 |
A' |
906 |
906 |
56.73 |
23.24 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 1963.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1963.3 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.