Vibrational Frequencies calculated at QCISD/CEP-31G
| 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 |
1186 |
1131 |
0.00 |
|
|
|
| 2 |
Σu |
2090 |
1993 |
566.51 |
|
|
|
| 3 |
Πu |
567 |
541 |
29.47 |
|
|
|
| 3 |
Πu |
567 |
541 |
29.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2205.1 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 2103.0 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.