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' |
1179 |
1179 |
94.36 |
|
|
|
2 |
A' |
609 |
609 |
117.24 |
|
|
|
3 |
A' |
449 |
449 |
7.21 |
|
|
|
4 |
A' |
411 |
411 |
33.74 |
|
|
|
5 |
A' |
264 |
264 |
8.31 |
|
|
|
6 |
A' |
185 |
185 |
4.41 |
|
|
|
7 |
A" |
695 |
695 |
445.46 |
|
|
|
8 |
A" |
445 |
445 |
1.29 |
|
|
|
9 |
A" |
343 |
343 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2290.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2290.5 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.