Vibrational Frequencies calculated at CCSD(T)/TZVP
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' |
3462 |
3333 |
|
|
|
|
2 |
A' |
1024 |
986 |
|
|
|
|
3 |
A' |
616 |
593 |
|
|
|
|
4 |
A' |
281 |
270 |
|
|
|
|
5 |
A" |
1296 |
1247 |
|
|
|
|
6 |
A" |
686 |
660 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3682.5 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3544.4 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.