Vibrational Frequencies calculated at CCSD/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 |
Σg |
2456 |
2347 |
0.00 |
|
|
|
2 |
Σg |
866 |
827 |
0.00 |
|
|
|
3 |
Σu |
2253 |
2153 |
2.20 |
|
|
|
4 |
Πg |
508 |
486 |
0.00 |
|
|
|
4 |
Πg |
508 |
486 |
0.00 |
|
|
|
5 |
Πu |
239 |
229 |
21.77 |
|
|
|
5 |
Πu |
239 |
229 |
21.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3534.7 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3378.5 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.