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 |
A' |
2699 |
2597 |
|
|
|
|
2 |
A' |
2236 |
2151 |
|
|
|
|
3 |
A' |
1006 |
967 |
|
|
|
|
4 |
A' |
692 |
665 |
|
|
|
|
5 |
A' |
298 |
287 |
|
|
|
|
6 |
A" |
350 |
336 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3640.0 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3502.1 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.