Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3838 |
3706 |
|
|
|
|
2 |
A |
2644 |
2554 |
|
|
|
|
3 |
A |
1216 |
1174 |
|
|
|
|
4 |
A |
1030 |
994 |
|
|
|
|
5 |
A |
785 |
758 |
|
|
|
|
6 |
A |
483 |
467 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4998.3 cm
-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 4826.3 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.