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 |
1135 |
1085 |
|
|
|
|
2 |
A1 |
498 |
476 |
|
|
|
|
3 |
A1 |
297 |
284 |
|
|
|
|
4 |
B1 |
467 |
446 |
|
|
|
|
5 |
B2 |
810 |
774 |
|
|
|
|
6 |
B2 |
309 |
295 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1757.3 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 1680.0 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.