Vibrational Frequencies calculated at CCSD/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 |
3197 |
3080 |
22.28 |
|
|
|
2 |
A1 |
1131 |
1090 |
97.03 |
|
|
|
3 |
A1 |
684 |
659 |
13.99 |
|
|
|
4 |
E |
1391 |
1340 |
51.86 |
|
|
|
4 |
E |
1391 |
1340 |
51.86 |
|
|
|
5 |
E |
1170 |
1127 |
277.87 |
|
|
|
5 |
E |
1170 |
1127 |
277.87 |
|
|
|
6 |
E |
496 |
478 |
2.84 |
|
|
|
6 |
E |
496 |
478 |
2.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5563.1 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5359.5 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.