Vibrational Frequencies calculated at CCD/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 |
A' |
3121 |
2954 |
24.06 |
|
|
|
2 |
A' |
1891 |
1790 |
369.38 |
|
|
|
3 |
A' |
1362 |
1289 |
78.62 |
|
|
|
4 |
A' |
662 |
627 |
160.61 |
|
|
|
5 |
A' |
368 |
349 |
8.50 |
|
|
|
6 |
A" |
926 |
877 |
2.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4164.9 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3942.1 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.