Vibrational Frequencies calculated at B2PLYP=FULLultrafine/STO-3G
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' |
3648 |
3648 |
49.29 |
35.62 |
0.32 |
0.48 |
2 |
A' |
1505 |
1505 |
18.83 |
7.86 |
0.71 |
0.83 |
3 |
A' |
1334 |
1334 |
0.51 |
4.42 |
0.31 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 3243.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3243.1 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.