Vibrational Frequencies calculated at B2PLYP=FULL/6-31G*
| 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' |
1865 |
1768 |
181.47 |
7.73 |
0.24 |
0.39 |
| 2 |
A' |
824 |
782 |
179.16 |
4.25 |
0.33 |
0.50 |
| 3 |
A' |
547 |
519 |
77.38 |
8.30 |
0.41 |
0.58 |
Unscaled Zero Point Vibrational Energy (zpe) 1618.2 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1534.7 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.