Vibrational Frequencies calculated at CCSD(T)=FULL/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' |
3419 |
3319 |
|
|
|
|
2 |
A' |
1666 |
1617 |
|
|
|
|
3 |
A' |
1155 |
1121 |
|
|
|
|
4 |
A' |
676 |
656 |
|
|
|
|
5 |
A" |
3529 |
3425 |
|
|
|
|
6 |
A" |
1231 |
1195 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5837.6 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 5666.5 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.