Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1163 |
1095 |
443.78 |
|
|
|
2 |
A1 |
816 |
769 |
42.25 |
|
|
|
3 |
A1 |
494 |
465 |
0.01 |
|
|
|
4 |
E |
1331 |
1253 |
259.90 |
|
|
|
4 |
E |
1331 |
1253 |
259.90 |
|
|
|
5 |
E |
579 |
545 |
3.18 |
|
|
|
5 |
E |
579 |
545 |
3.18 |
|
|
|
6 |
E |
360 |
339 |
0.05 |
|
|
|
6 |
E |
360 |
339 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3506.1 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 3301.3 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.