Vibrational Frequencies calculated at CISD/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 |
2394 |
2226 |
0.00 |
|
|
|
2 |
Σg |
818 |
760 |
0.00 |
|
|
|
3 |
Σu |
2451 |
2279 |
4648.08 |
|
|
|
4 |
Σu |
1743 |
1620 |
71.29 |
|
|
|
5 |
Πg |
643 |
598 |
0.00 |
|
|
|
5 |
Πg |
643 |
598 |
0.00 |
|
|
|
6 |
Πu |
616 |
573 |
86.26 |
|
|
|
6 |
Πu |
616 |
573 |
86.26 |
|
|
|
7 |
Πu |
50i |
46i |
1.04 |
|
|
|
7 |
Πu |
50i |
46i |
1.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4912.1 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 4567.3 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.