Vibrational Frequencies calculated at MP2/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1346 |
1275 |
156.67 |
|
|
|
| 2 |
A' |
757 |
717 |
218.15 |
|
|
|
| 3 |
A' |
491 |
465 |
30.68 |
|
|
|
| 4 |
A' |
348 |
330 |
4.50 |
|
|
|
| 5 |
A" |
693 |
657 |
238.68 |
|
|
|
| 6 |
A" |
364 |
345 |
2.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1999.0 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1894.8 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.