Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVDZ
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 |
2371 |
2283 |
0.00 |
|
|
|
2 |
A1 |
810 |
779 |
0.00 |
|
|
|
3 |
A1 |
391 |
376 |
0.00 |
|
|
|
4 |
E |
948 |
913 |
0.00 |
|
|
|
4 |
E |
948 |
913 |
0.00 |
|
|
|
5 |
E |
823 |
792 |
0.00 |
|
|
|
5 |
E |
823 |
792 |
0.00 |
|
|
|
6 |
E |
276 |
266 |
0.00 |
|
|
|
6 |
E |
276 |
266 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3833.7 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3689.9 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.