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 |
2463 |
2378 |
0.00 |
|
|
|
2 |
A1 |
870 |
840 |
0.00 |
|
|
|
3 |
A1 |
425 |
411 |
0.00 |
|
|
|
4 |
E |
1020 |
985 |
0.00 |
|
|
|
4 |
E |
1020 |
985 |
0.00 |
|
|
|
5 |
E |
862 |
832 |
0.00 |
|
|
|
5 |
E |
862 |
832 |
0.00 |
|
|
|
6 |
E |
307 |
296 |
0.00 |
|
|
|
6 |
E |
307 |
296 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4067.4 cm
-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 3927.5 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.