Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVTZ
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 |
3026 |
2916 |
|
|
|
|
2 |
A1 |
1717 |
1654 |
|
|
|
|
3 |
A1 |
1391 |
1340 |
|
|
|
|
4 |
B1 |
992 |
956 |
|
|
|
|
5 |
B2 |
3057 |
2946 |
|
|
|
|
6 |
B2 |
940 |
906 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5561.3 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5359.4 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.