Vibrational Frequencies calculated at CID/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 |
2461 |
2290 |
17.10 |
|
|
|
2 |
A |
815 |
758 |
0.21 |
|
|
|
3 |
A |
383 |
357 |
7.18 |
|
|
|
4 |
A |
323 |
301 |
0.01 |
|
|
|
5 |
B |
2461 |
2290 |
20.22 |
|
|
|
6 |
B |
816 |
759 |
11.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3629.7 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3377.4 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.