Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-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' |
1867 |
1796 |
545.58 |
7.89 |
0.43 |
0.60 |
2 |
A' |
593 |
570 |
102.87 |
3.91 |
0.16 |
0.27 |
3 |
A' |
329 |
317 |
74.30 |
19.52 |
0.24 |
0.38 |
Unscaled Zero Point Vibrational Energy (zpe) 1394.2 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 1341.7 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.