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 |
Ag |
644 |
644 |
0.00 |
|
|
|
2 |
Ag |
471 |
471 |
0.00 |
|
|
|
3 |
B1u |
529 |
529 |
6.10 |
|
|
|
4 |
B2u |
633 |
633 |
18.62 |
|
|
|
5 |
B3g |
703 |
703 |
0.00 |
|
|
|
6 |
B3u |
320 |
320 |
13.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1649.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1649.9 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.