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' |
3483 |
3331 |
11.54 |
|
|
|
2 |
A' |
1443 |
1380 |
4.99 |
|
|
|
3 |
A' |
1255 |
1201 |
162.64 |
|
|
|
4 |
A' |
842 |
805 |
102.95 |
|
|
|
5 |
A' |
577 |
552 |
26.73 |
|
|
|
6 |
A" |
478 |
457 |
130.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4038.8 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3863.1 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.