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 |
400 |
389 |
3.40 |
|
|
|
2 |
A |
370 |
359 |
0.09 |
|
|
|
3 |
A |
137 |
133 |
0.05 |
|
|
|
4 |
A |
60 |
59 |
0.41 |
|
|
|
5 |
B |
401 |
390 |
5.31 |
|
|
|
6 |
B |
168 |
163 |
1.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 767.9 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 746.6 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.