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 |
A1 |
2346 |
2265 |
0.00 |
|
|
|
2 |
A1 |
1013 |
978 |
0.00 |
|
|
|
3 |
A1 |
894 |
863 |
0.00 |
|
|
|
4 |
E |
2345 |
2265 |
0.00 |
|
|
|
5 |
E |
2345 |
2265 |
0.00 |
|
|
|
6 |
E |
988 |
954 |
0.00 |
|
|
|
7 |
E |
988 |
954 |
0.00 |
|
|
|
8 |
E |
743 |
717 |
0.00 |
|
|
|
9 |
E |
743 |
717 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6202.3 cm
-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 5988.9 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.