Vibrational Frequencies calculated at MP2/Def2TZVPP
| 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 |
755 |
719 |
76.93 |
|
|
|
| 2 |
A1 |
345 |
328 |
26.36 |
|
|
|
| 3 |
E |
717 |
683 |
136.71 |
|
|
|
| 3 |
E |
717 |
683 |
136.71 |
|
|
|
| 4 |
E |
267 |
254 |
5.29 |
|
|
|
| 4 |
E |
267 |
254 |
5.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1534.7 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1460.2 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.