Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVQZ
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 |
3623 |
3499 |
|
|
|
|
2 |
A |
1268 |
1225 |
|
|
|
|
3 |
A |
934 |
902 |
|
|
|
|
4 |
A |
749 |
723 |
|
|
|
|
5 |
A |
536 |
518 |
|
|
|
|
6 |
B |
3622 |
3497 |
|
|
|
|
7 |
B |
2209 |
2133 |
|
|
|
|
8 |
B |
927 |
895 |
|
|
|
|
9 |
B |
538 |
520 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7202.8 cm
-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 6955.1 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.