Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G*
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' |
3763 |
3763 |
49.07 |
58.86 |
0.33 |
0.49 |
2 |
A' |
1309 |
1309 |
45.02 |
4.98 |
0.74 |
0.85 |
3 |
A' |
701 |
701 |
1.48 |
19.11 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2886.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2886.5 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.