Vibrational Frequencies calculated at B2PLYP=FULL/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' |
1715 |
1715 |
274.16 |
|
|
|
2 |
A' |
865 |
865 |
0.62 |
|
|
|
3 |
A' |
624 |
624 |
71.27 |
|
|
|
4 |
A' |
349 |
349 |
66.52 |
|
|
|
5 |
A' |
225 |
225 |
1.71 |
|
|
|
6 |
A" |
411 |
411 |
1.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2094.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2094.7 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.