Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A' |
2701 |
2581 |
85.86 |
199.86 |
0.35 |
0.52 |
2 |
A' |
1899 |
1815 |
67.15 |
16.02 |
0.51 |
0.67 |
3 |
A' |
1123 |
1073 |
38.23 |
9.44 |
0.75 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2861.0 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 2734.5 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.