Vibrational Frequencies calculated at CCD/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' |
3531 |
3373 |
27.39 |
|
|
|
2 |
A' |
2352 |
2247 |
402.87 |
|
|
|
3 |
A' |
1321 |
1262 |
13.60 |
|
|
|
4 |
A' |
1212 |
1158 |
218.93 |
|
|
|
5 |
A' |
528 |
505 |
17.29 |
|
|
|
6 |
A" |
596 |
569 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4770.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4556.3 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.