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 |
A1 |
2711 |
2646 |
98.76 |
|
|
|
| 2 |
A1 |
676 |
660 |
46.42 |
|
|
|
| 3 |
A1 |
280 |
273 |
2.80 |
|
|
|
| 4 |
B1 |
768 |
750 |
18.09 |
|
|
|
| 5 |
B2 |
1089 |
1063 |
216.59 |
|
|
|
| 6 |
B2 |
854 |
834 |
270.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3189.7 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3113.1 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.