Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ
| 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' |
1994 |
1994 |
392.38 |
261.74 |
0.34 |
0.51 |
| 2 |
A' |
855 |
855 |
62.36 |
13.94 |
0.47 |
0.64 |
| 3 |
A' |
787 |
787 |
126.91 |
8.17 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1817.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1817.4 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.