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' |
884 |
823 |
40.39 |
|
|
|
2 |
A' |
689 |
642 |
21.36 |
|
|
|
3 |
A' |
322 |
300 |
28.57 |
|
|
|
4 |
A' |
253 |
236 |
17.30 |
|
|
|
5 |
A" |
838 |
780 |
348.08 |
|
|
|
6 |
A" |
392 |
365 |
8.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1688.8 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1573.2 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.