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 |
2291 |
2189 |
0.00 |
|
|
|
2 |
Σg |
787 |
752 |
0.00 |
|
|
|
3 |
Σu |
2381 |
2276 |
4194.69 |
|
|
|
4 |
Σu |
1669 |
1595 |
99.93 |
|
|
|
5 |
Πg |
603 |
577 |
0.00 |
|
|
|
5 |
Πg |
603 |
577 |
0.00 |
|
|
|
6 |
Πu |
550 |
526 |
52.93 |
|
|
|
6 |
Πu |
550 |
526 |
52.93 |
|
|
|
7 |
Πu |
91i |
87i |
0.68 |
|
|
|
7 |
Πu |
91i |
87i |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4625.9 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4421.4 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.