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 |
2394 |
2290 |
17.72 |
|
|
|
2 |
A |
796 |
762 |
0.12 |
|
|
|
3 |
A |
377 |
360 |
7.06 |
|
|
|
4 |
A |
316 |
302 |
0.01 |
|
|
|
5 |
B |
2395 |
2291 |
20.48 |
|
|
|
6 |
B |
797 |
763 |
10.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3537.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3383.4 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.