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' |
1907 |
1816 |
434.55 |
199.87 |
0.49 |
0.66 |
2 |
A' |
897 |
854 |
111.67 |
26.37 |
0.68 |
0.81 |
3 |
A' |
852 |
811 |
34.17 |
19.88 |
0.66 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1828.0 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1740.3 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.