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' |
1992 |
1886 |
356.03 |
|
|
|
2 |
A' |
1190 |
1127 |
414.51 |
|
|
|
3 |
A' |
789 |
747 |
80.15 |
|
|
|
4 |
A' |
517 |
489 |
1.10 |
|
|
|
5 |
A' |
420 |
398 |
1.12 |
|
|
|
6 |
A" |
680 |
643 |
23.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2794.1 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2644.6 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.