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 |
3535 |
3290 |
25.75 |
|
|
|
2 |
A |
1267 |
1179 |
57.48 |
|
|
|
3 |
A |
835 |
777 |
53.97 |
|
|
|
4 |
A |
647 |
602 |
53.81 |
|
|
|
5 |
A |
383 |
356 |
162.07 |
|
|
|
6 |
A |
286 |
266 |
25.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3476.6 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3234.9 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.