Vibrational Frequencies calculated at B2PLYP=FULL/cc-pV(T+d)Z
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' |
1120 |
1120 |
65.81 |
|
|
|
2 |
A' |
629 |
629 |
141.45 |
|
|
|
3 |
A' |
543 |
543 |
70.29 |
|
|
|
4 |
A' |
396 |
396 |
3.07 |
|
|
|
5 |
A" |
1285 |
1285 |
203.25 |
|
|
|
6 |
A" |
349 |
349 |
7.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2160.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2160.3 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.