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 |
923 |
883 |
2.24 |
|
|
|
2 |
A |
831 |
795 |
0.02 |
|
|
|
3 |
A |
371 |
354 |
0.13 |
|
|
|
4 |
A |
135 |
129 |
0.24 |
|
|
|
5 |
B |
932 |
891 |
2.60 |
|
|
|
6 |
B |
469 |
448 |
2.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1829.8 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1750.2 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.