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' |
3160 |
3041 |
|
|
|
|
2 |
A' |
1503 |
1446 |
|
|
|
|
3 |
A' |
1183 |
1139 |
|
|
|
|
4 |
A' |
692 |
666 |
|
|
|
|
5 |
A" |
3312 |
3188 |
|
|
|
|
6 |
A" |
1199 |
1155 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5524.2 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5317.0 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.