Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVTZ
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 |
1062 |
1010 |
3.62 |
|
|
|
2 |
A |
772 |
734 |
54.77 |
|
|
|
3 |
A |
509 |
484 |
3.36 |
|
|
|
4 |
A |
226 |
215 |
0.27 |
|
|
|
5 |
B |
854 |
812 |
86.50 |
|
|
|
6 |
B |
613 |
583 |
22.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2017.7 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1918.9 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.