Vibrational Frequencies calculated at CCSD/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
378 |
357 |
0.00 |
|
|
|
2 |
Ag |
715 |
676 |
0.00 |
|
|
|
3 |
B1u |
719 |
679 |
235.53 |
|
|
|
4 |
B2u |
597 |
563 |
304.51 |
|
|
|
5 |
B3g |
596 |
563 |
0.00 |
|
|
|
6 |
B3u |
299 |
282 |
196.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1651.5 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 1559.5 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.