Vibrational Frequencies calculated at B2PLYP=FULL/6-31G*
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' |
3700 |
3509 |
84.75 |
95.74 |
0.28 |
0.43 |
2 |
A' |
1222 |
1159 |
54.25 |
8.41 |
0.56 |
0.72 |
3 |
A' |
843 |
800 |
47.30 |
20.91 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2882.2 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2733.4 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.