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 |
A1 |
3123 |
2986 |
|
|
|
|
2 |
A1 |
1490 |
1425 |
|
|
|
|
3 |
A1 |
851 |
814 |
|
|
|
|
4 |
B1 |
936 |
895 |
|
|
|
|
5 |
B2 |
3228 |
3086 |
|
|
|
|
6 |
B2 |
944 |
903 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5286.1 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5053.5 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.