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' |
3726 |
3527 |
149.66 |
|
|
|
2 |
A' |
2385 |
2258 |
727.15 |
|
|
|
3 |
A' |
1364 |
1291 |
0.57 |
|
|
|
4 |
A' |
796 |
753 |
264.56 |
|
|
|
5 |
A' |
564 |
534 |
109.48 |
|
|
|
6 |
A" |
625 |
592 |
4.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4730.0 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4477.0 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.