Vibrational Frequencies calculated at CCD/3-21G
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' |
2375 |
2309 |
10.85 |
|
|
|
2 |
A' |
2269 |
2206 |
0.65 |
|
|
|
3 |
A' |
980 |
953 |
20.66 |
|
|
|
4 |
A' |
632 |
615 |
2.77 |
|
|
|
5 |
A' |
406 |
394 |
4.37 |
|
|
|
6 |
A" |
434 |
422 |
1.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3547.7 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 3449.4 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.