Vibrational Frequencies calculated at CCSD/aug-cc-pVDZ
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 |
2258 |
2175 |
0.00 |
|
|
|
2 |
Σg |
778 |
750 |
0.00 |
|
|
|
3 |
Σu |
2365 |
2278 |
4155.44 |
|
|
|
4 |
Σu |
1641 |
1581 |
127.72 |
|
|
|
5 |
Πg |
601 |
579 |
0.00 |
|
|
|
5 |
Πg |
601 |
579 |
0.00 |
|
|
|
6 |
Πu |
533 |
513 |
52.01 |
|
|
|
6 |
Πu |
533 |
513 |
52.01 |
|
|
|
7 |
Πu |
130i |
126i |
1.31 |
|
|
|
7 |
Πu |
130i |
126i |
1.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4524.1 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 4358.5 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.