Vibrational Frequencies calculated at MP2/CEP-121G
| 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 |
1223 |
1194 |
0.00 |
|
|
|
| 2 |
Σu |
1184 |
1155 |
629.55 |
|
|
|
| 3 |
Πu |
344 |
336 |
695.63 |
|
|
|
| 3 |
Πu |
344 |
336 |
695.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1547.3 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1510.2 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.