Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
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' |
1259 |
1259 |
44.46 |
2.94 |
0.50 |
0.66 |
2 |
A' |
1136 |
1136 |
64.43 |
21.08 |
0.36 |
0.53 |
3 |
A' |
289 |
289 |
28.99 |
7.23 |
0.33 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 1341.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1341.8 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.