Vibrational Frequencies calculated at CCSD/6-311G**
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 |
2306 |
2306 |
0.00 |
|
|
|
2 |
Σg |
786 |
786 |
0.00 |
|
|
|
3 |
Σu |
2406 |
2406 |
3812.69 |
|
|
|
4 |
Σu |
1672 |
1672 |
83.38 |
|
|
|
5 |
Πg |
617 |
617 |
0.00 |
|
|
|
5 |
Πg |
617 |
617 |
0.00 |
|
|
|
6 |
Πu |
588 |
588 |
88.08 |
|
|
|
6 |
Πu |
588 |
588 |
88.08 |
|
|
|
7 |
Πu |
60i |
60i |
2.29 |
|
|
|
7 |
Πu |
60i |
60i |
2.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4729.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4729.8 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.