Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A' |
2005 |
2005 |
402.04 |
251.85 |
0.35 |
0.52 |
| 2 |
A' |
872 |
872 |
70.44 |
13.94 |
0.42 |
0.59 |
| 3 |
A' |
826 |
826 |
128.14 |
7.35 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 1851.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1851.3 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.