Vibrational Frequencies calculated at CCSD(T)=FULL/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' |
3159 |
3020 |
|
|
|
|
2 |
A' |
1504 |
1437 |
|
|
|
|
3 |
A' |
1185 |
1133 |
|
|
|
|
4 |
A' |
686 |
656 |
|
|
|
|
5 |
A" |
3313 |
3167 |
|
|
|
|
6 |
A" |
1201 |
1148 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5523.7 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5280.6 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.