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 |
825 |
789 |
1.05 |
|
|
|
2 |
A |
648 |
620 |
9.41 |
|
|
|
3 |
A |
301 |
288 |
0.04 |
|
|
|
4 |
A |
86 |
82 |
0.22 |
|
|
|
5 |
B |
647 |
619 |
25.11 |
|
|
|
6 |
B |
403 |
386 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1455.5 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1392.2 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.