Vibrational Frequencies calculated at CCSD(T)/6-31G*
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 |
2743 |
2639 |
|
|
|
|
2 |
A1 |
761 |
732 |
|
|
|
|
3 |
A1 |
304 |
292 |
|
|
|
|
4 |
B1 |
808 |
777 |
|
|
|
|
5 |
B2 |
1148 |
1105 |
|
|
|
|
6 |
B2 |
939 |
903 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3350.9 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3223.9 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.